 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:26:35
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: findsym-output                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.576  0.900  0.984-   5 1.12  12 1.45   9 1.47  10 1.48
   2  0.076  0.076  0.024-   6 1.12  11 1.45  10 1.47   9 1.48
   3  0.576  0.400  0.024-   7 1.12  10 1.45  11 1.47  12 1.48
   4  0.076  0.576  0.984-   8 1.12   9 1.45  12 1.47  11 1.48
   5  0.653  0.999  0.951-   1 1.12
   6  0.153  0.977  0.057-   2 1.12
   7  0.653  0.499  0.057-   3 1.12
   8  0.152  0.477  0.951-   4 1.12
   9  0.209  0.890  0.987-   4 1.45   1 1.47   2 1.48
  10  0.709  0.086  0.022-   3 1.45   2 1.47   1 1.48
  11  0.209  0.390  0.022-   2 1.45   3 1.47   4 1.48
  12  0.709  0.586  0.987-   1 1.45   4 1.47   3 1.48
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0010948181
 B/A-ratio  =     1.0768179439
 C/A-ratio  =     7.4979477778
  
  Lattice vectors:
  
 A1 = (   4.0010948181,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.3084506953,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  30.0000000000)


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    181 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.052632  0.000000  0.000000      2.000000
  0.105263  0.000000  0.000000      2.000000
  0.157895  0.000000  0.000000      2.000000
  0.210526  0.000000  0.000000      2.000000
  0.263158  0.000000  0.000000      2.000000
  0.315789  0.000000  0.000000      2.000000
  0.368421  0.000000  0.000000      2.000000
  0.421053  0.000000  0.000000      2.000000
  0.473684  0.000000  0.000000      2.000000
  0.000000  0.052632  0.000000      2.000000
  0.052632  0.052632  0.000000      2.000000
  0.105263  0.052632  0.000000      2.000000
  0.157895  0.052632  0.000000      2.000000
  0.210526  0.052632  0.000000      2.000000
  0.263158  0.052632  0.000000      2.000000
  0.315789  0.052632  0.000000      2.000000
  0.368421  0.052632  0.000000      2.000000
  0.421053  0.052632  0.000000      2.000000
  0.473684  0.052632  0.000000      2.000000
 -0.473684  0.052632  0.000000      2.000000
 -0.421053  0.052632  0.000000      2.000000
 -0.368421  0.052632  0.000000      2.000000
 -0.315789  0.052632  0.000000      2.000000
 -0.263158  0.052632  0.000000      2.000000
 -0.210526  0.052632  0.000000      2.000000
 -0.157895  0.052632  0.000000      2.000000
 -0.105263  0.052632  0.000000      2.000000
 -0.052632  0.052632  0.000000      2.000000
  0.000000  0.105263  0.000000      2.000000
  0.052632  0.105263  0.000000      2.000000
  0.105263  0.105263  0.000000      2.000000
  0.157895  0.105263  0.000000      2.000000
  0.210526  0.105263  0.000000      2.000000
  0.263158  0.105263  0.000000      2.000000
  0.315789  0.105263  0.000000      2.000000
  0.368421  0.105263  0.000000      2.000000
  0.421053  0.105263  0.000000      2.000000
  0.473684  0.105263  0.000000      2.000000
 -0.473684  0.105263  0.000000      2.000000
 -0.421053  0.105263  0.000000      2.000000
 -0.368421  0.105263  0.000000      2.000000
 -0.315789  0.105263  0.000000      2.000000
 -0.263158  0.105263  0.000000      2.000000
 -0.210526  0.105263  0.000000      2.000000
 -0.157895  0.105263  0.000000      2.000000
 -0.105263  0.105263  0.000000      2.000000
 -0.052632  0.105263  0.000000      2.000000
  0.000000  0.157895  0.000000      2.000000
  0.052632  0.157895  0.000000      2.000000
  0.105263  0.157895  0.000000      2.000000
  0.157895  0.157895  0.000000      2.000000
  0.210526  0.157895  0.000000      2.000000
  0.263158  0.157895  0.000000      2.000000
  0.315789  0.157895  0.000000      2.000000
  0.368421  0.157895  0.000000      2.000000
  0.421053  0.157895  0.000000      2.000000
  0.473684  0.157895  0.000000      2.000000
 -0.473684  0.157895  0.000000      2.000000
 -0.421053  0.157895  0.000000      2.000000
 -0.368421  0.157895  0.000000      2.000000
 -0.315789  0.157895  0.000000      2.000000
 -0.263158  0.157895  0.000000      2.000000
 -0.210526  0.157895  0.000000      2.000000
 -0.157895  0.157895  0.000000      2.000000
 -0.105263  0.157895  0.000000      2.000000
 -0.052632  0.157895  0.000000      2.000000
  0.000000  0.210526  0.000000      2.000000
  0.052632  0.210526  0.000000      2.000000
  0.105263  0.210526  0.000000      2.000000
  0.157895  0.210526  0.000000      2.000000
  0.210526  0.210526  0.000000      2.000000
  0.263158  0.210526  0.000000      2.000000
  0.315789  0.210526  0.000000      2.000000
  0.368421  0.210526  0.000000      2.000000
  0.421053  0.210526  0.000000      2.000000
  0.473684  0.210526  0.000000      2.000000
 -0.473684  0.210526  0.000000      2.000000
 -0.421053  0.210526  0.000000      2.000000
 -0.368421  0.210526  0.000000      2.000000
 -0.315789  0.210526  0.000000      2.000000
 -0.263158  0.210526  0.000000      2.000000
 -0.210526  0.210526  0.000000      2.000000
 -0.157895  0.210526  0.000000      2.000000
 -0.105263  0.210526  0.000000      2.000000
 -0.052632  0.210526  0.000000      2.000000
  0.000000  0.263158  0.000000      2.000000
  0.052632  0.263158  0.000000      2.000000
  0.105263  0.263158  0.000000      2.000000
  0.157895  0.263158  0.000000      2.000000
  0.210526  0.263158  0.000000      2.000000
  0.263158  0.263158  0.000000      2.000000
  0.315789  0.263158  0.000000      2.000000
  0.368421  0.263158  0.000000      2.000000
  0.421053  0.263158  0.000000      2.000000
  0.473684  0.263158  0.000000      2.000000
 -0.473684  0.263158  0.000000      2.000000
 -0.421053  0.263158  0.000000      2.000000
 -0.368421  0.263158  0.000000      2.000000
 -0.315789  0.263158  0.000000      2.000000
 -0.263158  0.263158  0.000000      2.000000
 -0.210526  0.263158  0.000000      2.000000
 -0.157895  0.263158  0.000000      2.000000
 -0.105263  0.263158  0.000000      2.000000
 -0.052632  0.263158  0.000000      2.000000
  0.000000  0.315789  0.000000      2.000000
  0.052632  0.315789  0.000000      2.000000
  0.105263  0.315789  0.000000      2.000000
  0.157895  0.315789  0.000000      2.000000
  0.210526  0.315789  0.000000      2.000000
  0.263158  0.315789  0.000000      2.000000
  0.315789  0.315789  0.000000      2.000000
  0.368421  0.315789  0.000000      2.000000
  0.421053  0.315789  0.000000      2.000000
  0.473684  0.315789  0.000000      2.000000
 -0.473684  0.315789  0.000000      2.000000
 -0.421053  0.315789  0.000000      2.000000
 -0.368421  0.315789  0.000000      2.000000
 -0.315789  0.315789  0.000000      2.000000
 -0.263158  0.315789  0.000000      2.000000
 -0.210526  0.315789  0.000000      2.000000
 -0.157895  0.315789  0.000000      2.000000
 -0.105263  0.315789  0.000000      2.000000
 -0.052632  0.315789  0.000000      2.000000
  0.000000  0.368421  0.000000      2.000000
  0.052632  0.368421  0.000000      2.000000
  0.105263  0.368421  0.000000      2.000000
  0.157895  0.368421  0.000000      2.000000
  0.210526  0.368421  0.000000      2.000000
  0.263158  0.368421  0.000000      2.000000
  0.315789  0.368421  0.000000      2.000000
  0.368421  0.368421  0.000000      2.000000
  0.421053  0.368421  0.000000      2.000000
  0.473684  0.368421  0.000000      2.000000
 -0.473684  0.368421  0.000000      2.000000
 -0.421053  0.368421  0.000000      2.000000
 -0.368421  0.368421  0.000000      2.000000
 -0.315789  0.368421  0.000000      2.000000
 -0.263158  0.368421  0.000000      2.000000
 -0.210526  0.368421  0.000000      2.000000
 -0.157895  0.368421  0.000000      2.000000
 -0.105263  0.368421  0.000000      2.000000
 -0.052632  0.368421  0.000000      2.000000
  0.000000  0.421053  0.000000      2.000000
  0.052632  0.421053  0.000000      2.000000
  0.105263  0.421053  0.000000      2.000000
  0.157895  0.421053  0.000000      2.000000
  0.210526  0.421053  0.000000      2.000000
  0.263158  0.421053  0.000000      2.000000
  0.315789  0.421053  0.000000      2.000000
  0.368421  0.421053  0.000000      2.000000
  0.421053  0.421053  0.000000      2.000000
  0.473684  0.421053  0.000000      2.000000
 -0.473684  0.421053  0.000000      2.000000
 -0.421053  0.421053  0.000000      2.000000
 -0.368421  0.421053  0.000000      2.000000
 -0.315789  0.421053  0.000000      2.000000
 -0.263158  0.421053  0.000000      2.000000
 -0.210526  0.421053  0.000000      2.000000
 -0.157895  0.421053  0.000000      2.000000
 -0.105263  0.421053  0.000000      2.000000
 -0.052632  0.421053  0.000000      2.000000
  0.000000  0.473684  0.000000      2.000000
  0.052632  0.473684  0.000000      2.000000
  0.105263  0.473684  0.000000      2.000000
  0.157895  0.473684  0.000000      2.000000
  0.210526  0.473684  0.000000      2.000000
  0.263158  0.473684  0.000000      2.000000
  0.315789  0.473684  0.000000      2.000000
  0.368421  0.473684  0.000000      2.000000
  0.421053  0.473684  0.000000      2.000000
  0.473684  0.473684  0.000000      2.000000
 -0.473684  0.473684  0.000000      2.000000
 -0.421053  0.473684  0.000000      2.000000
 -0.368421  0.473684  0.000000      2.000000
 -0.315789  0.473684  0.000000      2.000000
 -0.263158  0.473684  0.000000      2.000000
 -0.210526  0.473684  0.000000      2.000000
 -0.157895  0.473684  0.000000      2.000000
 -0.105263  0.473684  0.000000      2.000000
 -0.052632  0.473684  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.013154  0.000000  0.000000      2.000000
  0.026309  0.000000  0.000000      2.000000
  0.039463  0.000000  0.000000      2.000000
  0.052617  0.000000  0.000000      2.000000
  0.065771  0.000000  0.000000      2.000000
  0.078926  0.000000  0.000000      2.000000
  0.092080  0.000000  0.000000      2.000000
  0.105234  0.000000  0.000000      2.000000
  0.118389  0.000000  0.000000      2.000000
  0.000000  0.012216  0.000000      2.000000
  0.013154  0.012216  0.000000      2.000000
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 -0.092080  0.061079  0.000000      2.000000
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 -0.065771  0.061079  0.000000      2.000000
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  0.118389  0.073295  0.000000      2.000000
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 -0.105234  0.073295  0.000000      2.000000
 -0.092080  0.073295  0.000000      2.000000
 -0.078926  0.073295  0.000000      2.000000
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 -0.052617  0.073295  0.000000      2.000000
 -0.039463  0.073295  0.000000      2.000000
 -0.026309  0.073295  0.000000      2.000000
 -0.013154  0.073295  0.000000      2.000000
  0.000000  0.085511  0.000000      2.000000
  0.013154  0.085511  0.000000      2.000000
  0.026309  0.085511  0.000000      2.000000
  0.039463  0.085511  0.000000      2.000000
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  0.065771  0.085511  0.000000      2.000000
  0.078926  0.085511  0.000000      2.000000
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  0.118389  0.085511  0.000000      2.000000
 -0.118389  0.085511  0.000000      2.000000
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 -0.078926  0.085511  0.000000      2.000000
 -0.065771  0.085511  0.000000      2.000000
 -0.052617  0.085511  0.000000      2.000000
 -0.039463  0.085511  0.000000      2.000000
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 -0.013154  0.085511  0.000000      2.000000
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  0.013154  0.097727  0.000000      2.000000
  0.026309  0.097727  0.000000      2.000000
  0.039463  0.097727  0.000000      2.000000
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  0.078926  0.097727  0.000000      2.000000
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  0.118389  0.097727  0.000000      2.000000
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 -0.065771  0.097727  0.000000      2.000000
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 -0.039463  0.097727  0.000000      2.000000
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  0.000000  0.109943  0.000000      2.000000
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  0.078926  0.109943  0.000000      2.000000
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  0.105234  0.109943  0.000000      2.000000
  0.118389  0.109943  0.000000      2.000000
 -0.118389  0.109943  0.000000      2.000000
 -0.105234  0.109943  0.000000      2.000000
 -0.092080  0.109943  0.000000      2.000000
 -0.078926  0.109943  0.000000      2.000000
 -0.065771  0.109943  0.000000      2.000000
 -0.052617  0.109943  0.000000      2.000000
 -0.039463  0.109943  0.000000      2.000000
 -0.026309  0.109943  0.000000      2.000000
 -0.013154  0.109943  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =    181   k-points in BZ     NKDIM =    181   number of bands    NBANDS=     28
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 448000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10858
   dimension x,y,z NGX =    40 NGY =   40 NGZ =  280
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  560
   support grid    NGXF=    80 NGYF=   80 NGZF=  560
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.62, 15.43, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.24, 30.87, 31.03 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

 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  =  800.0 eV  58.80 Ry    7.67 a.u.   9.23  9.94 69.19*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   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-06   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   =      3    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=  -0.366E-27a.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 =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      40.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     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 =  0.89E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      43.10       290.83
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.697516  1.318115  6.619631  0.486529
  Thomas-Fermi vector in A             =   1.780865
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of 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), +10 PAW based schemes


 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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 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
   LLRAUG    =     F  two centre corrections for induced 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            8
 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)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      800.00
  volume of cell :      517.16
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000000000  0.000000000
     0.000000000  4.308450695  0.000000000     0.000000000  0.232101995  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.003
   0.01315429  0.00000000  0.00000000       0.006
   0.02630859  0.00000000  0.00000000       0.006
   0.03946288  0.00000000  0.00000000       0.006
   0.05261718  0.00000000  0.00000000       0.006
   0.06577147  0.00000000  0.00000000       0.006
   0.07892577  0.00000000  0.00000000       0.006
   0.09208006  0.00000000  0.00000000       0.006
   0.10523435  0.00000000  0.00000000       0.006
   0.11838865  0.00000000  0.00000000       0.006
   0.00000000  0.01221589  0.00000000       0.006
   0.01315429  0.01221589  0.00000000       0.006
   0.02630859  0.01221589  0.00000000       0.006
   0.03946288  0.01221589  0.00000000       0.006
   0.05261718  0.01221589  0.00000000       0.006
   0.06577147  0.01221589  0.00000000       0.006
   0.07892577  0.01221589  0.00000000       0.006
   0.09208006  0.01221589  0.00000000       0.006
   0.10523435  0.01221589  0.00000000       0.006
   0.11838865  0.01221589  0.00000000       0.006
  -0.11838865  0.01221589  0.00000000       0.006
  -0.10523435  0.01221589  0.00000000       0.006
  -0.09208006  0.01221589  0.00000000       0.006
  -0.07892577  0.01221589  0.00000000       0.006
  -0.06577147  0.01221589  0.00000000       0.006
  -0.05261718  0.01221589  0.00000000       0.006
  -0.03946288  0.01221589  0.00000000       0.006
  -0.02630859  0.01221589  0.00000000       0.006
  -0.01315429  0.01221589  0.00000000       0.006
   0.00000000  0.02443179  0.00000000       0.006
   0.01315429  0.02443179  0.00000000       0.006
   0.02630859  0.02443179  0.00000000       0.006
   0.03946288  0.02443179  0.00000000       0.006
   0.05261718  0.02443179  0.00000000       0.006
   0.06577147  0.02443179  0.00000000       0.006
   0.07892577  0.02443179  0.00000000       0.006
   0.09208006  0.02443179  0.00000000       0.006
   0.10523435  0.02443179  0.00000000       0.006
   0.11838865  0.02443179  0.00000000       0.006
  -0.11838865  0.02443179  0.00000000       0.006
  -0.10523435  0.02443179  0.00000000       0.006
  -0.09208006  0.02443179  0.00000000       0.006
  -0.07892577  0.02443179  0.00000000       0.006
  -0.06577147  0.02443179  0.00000000       0.006
  -0.05261718  0.02443179  0.00000000       0.006
  -0.03946288  0.02443179  0.00000000       0.006
  -0.02630859  0.02443179  0.00000000       0.006
  -0.01315429  0.02443179  0.00000000       0.006
   0.00000000  0.03664768  0.00000000       0.006
   0.01315429  0.03664768  0.00000000       0.006
   0.02630859  0.03664768  0.00000000       0.006
   0.03946288  0.03664768  0.00000000       0.006
   0.05261718  0.03664768  0.00000000       0.006
   0.06577147  0.03664768  0.00000000       0.006
   0.07892577  0.03664768  0.00000000       0.006
   0.09208006  0.03664768  0.00000000       0.006
   0.10523435  0.03664768  0.00000000       0.006
   0.11838865  0.03664768  0.00000000       0.006
  -0.11838865  0.03664768  0.00000000       0.006
  -0.10523435  0.03664768  0.00000000       0.006
  -0.09208006  0.03664768  0.00000000       0.006
  -0.07892577  0.03664768  0.00000000       0.006
  -0.06577147  0.03664768  0.00000000       0.006
  -0.05261718  0.03664768  0.00000000       0.006
  -0.03946288  0.03664768  0.00000000       0.006
  -0.02630859  0.03664768  0.00000000       0.006
  -0.01315429  0.03664768  0.00000000       0.006
   0.00000000  0.04886358  0.00000000       0.006
   0.01315429  0.04886358  0.00000000       0.006
   0.02630859  0.04886358  0.00000000       0.006
   0.03946288  0.04886358  0.00000000       0.006
   0.05261718  0.04886358  0.00000000       0.006
   0.06577147  0.04886358  0.00000000       0.006
   0.07892577  0.04886358  0.00000000       0.006
   0.09208006  0.04886358  0.00000000       0.006
   0.10523435  0.04886358  0.00000000       0.006
   0.11838865  0.04886358  0.00000000       0.006
  -0.11838865  0.04886358  0.00000000       0.006
  -0.10523435  0.04886358  0.00000000       0.006
  -0.09208006  0.04886358  0.00000000       0.006
  -0.07892577  0.04886358  0.00000000       0.006
  -0.06577147  0.04886358  0.00000000       0.006
  -0.05261718  0.04886358  0.00000000       0.006
  -0.03946288  0.04886358  0.00000000       0.006
  -0.02630859  0.04886358  0.00000000       0.006
  -0.01315429  0.04886358  0.00000000       0.006
   0.00000000  0.06107947  0.00000000       0.006
   0.01315429  0.06107947  0.00000000       0.006
   0.02630859  0.06107947  0.00000000       0.006
   0.03946288  0.06107947  0.00000000       0.006
   0.05261718  0.06107947  0.00000000       0.006
   0.06577147  0.06107947  0.00000000       0.006
   0.07892577  0.06107947  0.00000000       0.006
   0.09208006  0.06107947  0.00000000       0.006
   0.10523435  0.06107947  0.00000000       0.006
   0.11838865  0.06107947  0.00000000       0.006
  -0.11838865  0.06107947  0.00000000       0.006
  -0.10523435  0.06107947  0.00000000       0.006
  -0.09208006  0.06107947  0.00000000       0.006
  -0.07892577  0.06107947  0.00000000       0.006
  -0.06577147  0.06107947  0.00000000       0.006
  -0.05261718  0.06107947  0.00000000       0.006
  -0.03946288  0.06107947  0.00000000       0.006
  -0.02630859  0.06107947  0.00000000       0.006
  -0.01315429  0.06107947  0.00000000       0.006
   0.00000000  0.07329537  0.00000000       0.006
   0.01315429  0.07329537  0.00000000       0.006
   0.02630859  0.07329537  0.00000000       0.006
   0.03946288  0.07329537  0.00000000       0.006
   0.05261718  0.07329537  0.00000000       0.006
   0.06577147  0.07329537  0.00000000       0.006
   0.07892577  0.07329537  0.00000000       0.006
   0.09208006  0.07329537  0.00000000       0.006
   0.10523435  0.07329537  0.00000000       0.006
   0.11838865  0.07329537  0.00000000       0.006
  -0.11838865  0.07329537  0.00000000       0.006
  -0.10523435  0.07329537  0.00000000       0.006
  -0.09208006  0.07329537  0.00000000       0.006
  -0.07892577  0.07329537  0.00000000       0.006
  -0.06577147  0.07329537  0.00000000       0.006
  -0.05261718  0.07329537  0.00000000       0.006
  -0.03946288  0.07329537  0.00000000       0.006
  -0.02630859  0.07329537  0.00000000       0.006
  -0.01315429  0.07329537  0.00000000       0.006
   0.00000000  0.08551126  0.00000000       0.006
   0.01315429  0.08551126  0.00000000       0.006
   0.02630859  0.08551126  0.00000000       0.006
   0.03946288  0.08551126  0.00000000       0.006
   0.05261718  0.08551126  0.00000000       0.006
   0.06577147  0.08551126  0.00000000       0.006
   0.07892577  0.08551126  0.00000000       0.006
   0.09208006  0.08551126  0.00000000       0.006
   0.10523435  0.08551126  0.00000000       0.006
   0.11838865  0.08551126  0.00000000       0.006
  -0.11838865  0.08551126  0.00000000       0.006
  -0.10523435  0.08551126  0.00000000       0.006
  -0.09208006  0.08551126  0.00000000       0.006
  -0.07892577  0.08551126  0.00000000       0.006
  -0.06577147  0.08551126  0.00000000       0.006
  -0.05261718  0.08551126  0.00000000       0.006
  -0.03946288  0.08551126  0.00000000       0.006
  -0.02630859  0.08551126  0.00000000       0.006
  -0.01315429  0.08551126  0.00000000       0.006
   0.00000000  0.09772716  0.00000000       0.006
   0.01315429  0.09772716  0.00000000       0.006
   0.02630859  0.09772716  0.00000000       0.006
   0.03946288  0.09772716  0.00000000       0.006
   0.05261718  0.09772716  0.00000000       0.006
   0.06577147  0.09772716  0.00000000       0.006
   0.07892577  0.09772716  0.00000000       0.006
   0.09208006  0.09772716  0.00000000       0.006
   0.10523435  0.09772716  0.00000000       0.006
   0.11838865  0.09772716  0.00000000       0.006
  -0.11838865  0.09772716  0.00000000       0.006
  -0.10523435  0.09772716  0.00000000       0.006
  -0.09208006  0.09772716  0.00000000       0.006
  -0.07892577  0.09772716  0.00000000       0.006
  -0.06577147  0.09772716  0.00000000       0.006
  -0.05261718  0.09772716  0.00000000       0.006
  -0.03946288  0.09772716  0.00000000       0.006
  -0.02630859  0.09772716  0.00000000       0.006
  -0.01315429  0.09772716  0.00000000       0.006
   0.00000000  0.10994305  0.00000000       0.006
   0.01315429  0.10994305  0.00000000       0.006
   0.02630859  0.10994305  0.00000000       0.006
   0.03946288  0.10994305  0.00000000       0.006
   0.05261718  0.10994305  0.00000000       0.006
   0.06577147  0.10994305  0.00000000       0.006
   0.07892577  0.10994305  0.00000000       0.006
   0.09208006  0.10994305  0.00000000       0.006
   0.10523435  0.10994305  0.00000000       0.006
   0.11838865  0.10994305  0.00000000       0.006
  -0.11838865  0.10994305  0.00000000       0.006
  -0.10523435  0.10994305  0.00000000       0.006
  -0.09208006  0.10994305  0.00000000       0.006
  -0.07892577  0.10994305  0.00000000       0.006
  -0.06577147  0.10994305  0.00000000       0.006
  -0.05261718  0.10994305  0.00000000       0.006
  -0.03946288  0.10994305  0.00000000       0.006
  -0.02630859  0.10994305  0.00000000       0.006
  -0.01315429  0.10994305  0.00000000       0.006
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.003
   0.05263158  0.00000000  0.00000000       0.006
   0.10526316  0.00000000  0.00000000       0.006
   0.15789474  0.00000000  0.00000000       0.006
   0.21052632  0.00000000  0.00000000       0.006
   0.26315789  0.00000000  0.00000000       0.006
   0.31578947  0.00000000  0.00000000       0.006
   0.36842105  0.00000000  0.00000000       0.006
   0.42105263  0.00000000  0.00000000       0.006
   0.47368421  0.00000000  0.00000000       0.006
   0.00000000  0.05263158  0.00000000       0.006
   0.05263158  0.05263158  0.00000000       0.006
   0.10526316  0.05263158  0.00000000       0.006
   0.15789474  0.05263158  0.00000000       0.006
   0.21052632  0.05263158  0.00000000       0.006
   0.26315789  0.05263158  0.00000000       0.006
   0.31578947  0.05263158  0.00000000       0.006
   0.36842105  0.05263158  0.00000000       0.006
   0.42105263  0.05263158  0.00000000       0.006
   0.47368421  0.05263158  0.00000000       0.006
  -0.47368421  0.05263158  0.00000000       0.006
  -0.42105263  0.05263158  0.00000000       0.006
  -0.36842105  0.05263158  0.00000000       0.006
  -0.31578947  0.05263158  0.00000000       0.006
  -0.26315789  0.05263158  0.00000000       0.006
  -0.21052632  0.05263158  0.00000000       0.006
  -0.15789474  0.05263158  0.00000000       0.006
  -0.10526316  0.05263158  0.00000000       0.006
  -0.05263158  0.05263158  0.00000000       0.006
   0.00000000  0.10526316  0.00000000       0.006
   0.05263158  0.10526316  0.00000000       0.006
   0.10526316  0.10526316  0.00000000       0.006
   0.15789474  0.10526316  0.00000000       0.006
   0.21052632  0.10526316  0.00000000       0.006
   0.26315789  0.10526316  0.00000000       0.006
   0.31578947  0.10526316  0.00000000       0.006
   0.36842105  0.10526316  0.00000000       0.006
   0.42105263  0.10526316  0.00000000       0.006
   0.47368421  0.10526316  0.00000000       0.006
  -0.47368421  0.10526316  0.00000000       0.006
  -0.42105263  0.10526316  0.00000000       0.006
  -0.36842105  0.10526316  0.00000000       0.006
  -0.31578947  0.10526316  0.00000000       0.006
  -0.26315789  0.10526316  0.00000000       0.006
  -0.21052632  0.10526316  0.00000000       0.006
  -0.15789474  0.10526316  0.00000000       0.006
  -0.10526316  0.10526316  0.00000000       0.006
  -0.05263158  0.10526316  0.00000000       0.006
   0.00000000  0.15789474  0.00000000       0.006
   0.05263158  0.15789474  0.00000000       0.006
   0.10526316  0.15789474  0.00000000       0.006
   0.15789474  0.15789474  0.00000000       0.006
   0.21052632  0.15789474  0.00000000       0.006
   0.26315789  0.15789474  0.00000000       0.006
   0.31578947  0.15789474  0.00000000       0.006
   0.36842105  0.15789474  0.00000000       0.006
   0.42105263  0.15789474  0.00000000       0.006
   0.47368421  0.15789474  0.00000000       0.006
  -0.47368421  0.15789474  0.00000000       0.006
  -0.42105263  0.15789474  0.00000000       0.006
  -0.36842105  0.15789474  0.00000000       0.006
  -0.31578947  0.15789474  0.00000000       0.006
  -0.26315789  0.15789474  0.00000000       0.006
  -0.21052632  0.15789474  0.00000000       0.006
  -0.15789474  0.15789474  0.00000000       0.006
  -0.10526316  0.15789474  0.00000000       0.006
  -0.05263158  0.15789474  0.00000000       0.006
   0.00000000  0.21052632  0.00000000       0.006
   0.05263158  0.21052632  0.00000000       0.006
   0.10526316  0.21052632  0.00000000       0.006
   0.15789474  0.21052632  0.00000000       0.006
   0.21052632  0.21052632  0.00000000       0.006
   0.26315789  0.21052632  0.00000000       0.006
   0.31578947  0.21052632  0.00000000       0.006
   0.36842105  0.21052632  0.00000000       0.006
   0.42105263  0.21052632  0.00000000       0.006
   0.47368421  0.21052632  0.00000000       0.006
  -0.47368421  0.21052632  0.00000000       0.006
  -0.42105263  0.21052632  0.00000000       0.006
  -0.36842105  0.21052632  0.00000000       0.006
  -0.31578947  0.21052632  0.00000000       0.006
  -0.26315789  0.21052632  0.00000000       0.006
  -0.21052632  0.21052632  0.00000000       0.006
  -0.15789474  0.21052632  0.00000000       0.006
  -0.10526316  0.21052632  0.00000000       0.006
  -0.05263158  0.21052632  0.00000000       0.006
   0.00000000  0.26315789  0.00000000       0.006
   0.05263158  0.26315789  0.00000000       0.006
   0.10526316  0.26315789  0.00000000       0.006
   0.15789474  0.26315789  0.00000000       0.006
   0.21052632  0.26315789  0.00000000       0.006
   0.26315789  0.26315789  0.00000000       0.006
   0.31578947  0.26315789  0.00000000       0.006
   0.36842105  0.26315789  0.00000000       0.006
   0.42105263  0.26315789  0.00000000       0.006
   0.47368421  0.26315789  0.00000000       0.006
  -0.47368421  0.26315789  0.00000000       0.006
  -0.42105263  0.26315789  0.00000000       0.006
  -0.36842105  0.26315789  0.00000000       0.006
  -0.31578947  0.26315789  0.00000000       0.006
  -0.26315789  0.26315789  0.00000000       0.006
  -0.21052632  0.26315789  0.00000000       0.006
  -0.15789474  0.26315789  0.00000000       0.006
  -0.10526316  0.26315789  0.00000000       0.006
  -0.05263158  0.26315789  0.00000000       0.006
   0.00000000  0.31578947  0.00000000       0.006
   0.05263158  0.31578947  0.00000000       0.006
   0.10526316  0.31578947  0.00000000       0.006
   0.15789474  0.31578947  0.00000000       0.006
   0.21052632  0.31578947  0.00000000       0.006
   0.26315789  0.31578947  0.00000000       0.006
   0.31578947  0.31578947  0.00000000       0.006
   0.36842105  0.31578947  0.00000000       0.006
   0.42105263  0.31578947  0.00000000       0.006
   0.47368421  0.31578947  0.00000000       0.006
  -0.47368421  0.31578947  0.00000000       0.006
  -0.42105263  0.31578947  0.00000000       0.006
  -0.36842105  0.31578947  0.00000000       0.006
  -0.31578947  0.31578947  0.00000000       0.006
  -0.26315789  0.31578947  0.00000000       0.006
  -0.21052632  0.31578947  0.00000000       0.006
  -0.15789474  0.31578947  0.00000000       0.006
  -0.10526316  0.31578947  0.00000000       0.006
  -0.05263158  0.31578947  0.00000000       0.006
   0.00000000  0.36842105  0.00000000       0.006
   0.05263158  0.36842105  0.00000000       0.006
   0.10526316  0.36842105  0.00000000       0.006
   0.15789474  0.36842105  0.00000000       0.006
   0.21052632  0.36842105  0.00000000       0.006
   0.26315789  0.36842105  0.00000000       0.006
   0.31578947  0.36842105  0.00000000       0.006
   0.36842105  0.36842105  0.00000000       0.006
   0.42105263  0.36842105  0.00000000       0.006
   0.47368421  0.36842105  0.00000000       0.006
  -0.47368421  0.36842105  0.00000000       0.006
  -0.42105263  0.36842105  0.00000000       0.006
  -0.36842105  0.36842105  0.00000000       0.006
  -0.31578947  0.36842105  0.00000000       0.006
  -0.26315789  0.36842105  0.00000000       0.006
  -0.21052632  0.36842105  0.00000000       0.006
  -0.15789474  0.36842105  0.00000000       0.006
  -0.10526316  0.36842105  0.00000000       0.006
  -0.05263158  0.36842105  0.00000000       0.006
   0.00000000  0.42105263  0.00000000       0.006
   0.05263158  0.42105263  0.00000000       0.006
   0.10526316  0.42105263  0.00000000       0.006
   0.15789474  0.42105263  0.00000000       0.006
   0.21052632  0.42105263  0.00000000       0.006
   0.26315789  0.42105263  0.00000000       0.006
   0.31578947  0.42105263  0.00000000       0.006
   0.36842105  0.42105263  0.00000000       0.006
   0.42105263  0.42105263  0.00000000       0.006
   0.47368421  0.42105263  0.00000000       0.006
  -0.47368421  0.42105263  0.00000000       0.006
  -0.42105263  0.42105263  0.00000000       0.006
  -0.36842105  0.42105263  0.00000000       0.006
  -0.31578947  0.42105263  0.00000000       0.006
  -0.26315789  0.42105263  0.00000000       0.006
  -0.21052632  0.42105263  0.00000000       0.006
  -0.15789474  0.42105263  0.00000000       0.006
  -0.10526316  0.42105263  0.00000000       0.006
  -0.05263158  0.42105263  0.00000000       0.006
   0.00000000  0.47368421  0.00000000       0.006
   0.05263158  0.47368421  0.00000000       0.006
   0.10526316  0.47368421  0.00000000       0.006
   0.15789474  0.47368421  0.00000000       0.006
   0.21052632  0.47368421  0.00000000       0.006
   0.26315789  0.47368421  0.00000000       0.006
   0.31578947  0.47368421  0.00000000       0.006
   0.36842105  0.47368421  0.00000000       0.006
   0.42105263  0.47368421  0.00000000       0.006
   0.47368421  0.47368421  0.00000000       0.006
  -0.47368421  0.47368421  0.00000000       0.006
  -0.42105263  0.47368421  0.00000000       0.006
  -0.36842105  0.47368421  0.00000000       0.006
  -0.31578947  0.47368421  0.00000000       0.006
  -0.26315789  0.47368421  0.00000000       0.006
  -0.21052632  0.47368421  0.00000000       0.006
  -0.15789474  0.47368421  0.00000000       0.006
  -0.10526316  0.47368421  0.00000000       0.006
  -0.05263158  0.47368421  0.00000000       0.006
 
 position of ions in fractional coordinates (direct lattice) 
   0.57638799  0.89975267  0.98413050
   0.07647857  0.07627614  0.02432077
   0.57643398  0.39973604  0.02431133
   0.07637035  0.57629277  0.98409597
   0.65264712  0.99912273  0.95117790
   0.15310085  0.97729601  0.05730163
   0.65288155  0.49900118  0.05727493
   0.15244607  0.47729268  0.95110257
   0.20865589  0.88985398  0.98681207
   0.70874626  0.08612980  0.02164707
   0.20872537  0.38984478  0.02160153
   0.70864354  0.58614898  0.98679793
 
 position of ions in cartesian coordinates  (Angst):
   2.30618300  3.87654000 29.52391500
   0.30599800  0.32863200  0.72962300
   2.30636700  1.72224300  0.72934000
   0.30556500  2.48292900 29.52287900
   2.61130300  4.30467100 28.53533700
   0.61257100  4.21063170  1.71904900
   2.61224100  2.14992200  1.71824800
   0.60995118  2.05639200 28.53307700
   0.83485200  3.83389200 29.60436200
   2.83576100  0.37108600  0.64941200
   0.83513000  1.67962700  0.64804600
   2.83535000  2.52539400 29.60393800
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   26527
 k-point  2 :   0.0526 0.0000 0.0000  plane waves:   26525
 k-point  3 :   0.1053 0.0000 0.0000  plane waves:   26541
 k-point  4 :   0.1579 0.0000 0.0000  plane waves:   26565
 k-point  5 :   0.2105 0.0000 0.0000  plane waves:   26531
 k-point  6 :   0.2632 0.0000 0.0000  plane waves:   26542
 k-point  7 :   0.3158 0.0000 0.0000  plane waves:   26536
 k-point  8 :   0.3684 0.0000 0.0000  plane waves:   26524
 k-point  9 :   0.4211 0.0000 0.0000  plane waves:   26498
 k-point 10 :   0.4737 0.0000 0.0000  plane waves:   26452
 k-point 11 :   0.0000 0.0526 0.0000  plane waves:   26545
 k-point 12 :   0.0526 0.0526 0.0000  plane waves:   26533
 k-point 13 :   0.1053 0.0526 0.0000  plane waves:   26552
 k-point 14 :   0.1579 0.0526 0.0000  plane waves:   26536
 k-point 15 :   0.2105 0.0526 0.0000  plane waves:   26526
 k-point 16 :   0.2632 0.0526 0.0000  plane waves:   26536
 k-point 17 :   0.3158 0.0526 0.0000  plane waves:   26540
 k-point 18 :   0.3684 0.0526 0.0000  plane waves:   26527
 k-point 19 :   0.4211 0.0526 0.0000  plane waves:   26506
 k-point 20 :   0.4737 0.0526 0.0000  plane waves:   26479
 k-point 21 :  -0.4737 0.0526 0.0000  plane waves:   26479
 k-point 22 :  -0.4211 0.0526 0.0000  plane waves:   26506
 k-point 23 :  -0.3684 0.0526 0.0000  plane waves:   26527
 k-point 24 :  -0.3158 0.0526 0.0000  plane waves:   26540
 k-point 25 :  -0.2632 0.0526 0.0000  plane waves:   26536
 k-point 26 :  -0.2105 0.0526 0.0000  plane waves:   26526
 k-point 27 :  -0.1579 0.0526 0.0000  plane waves:   26536
 k-point 28 :  -0.1053 0.0526 0.0000  plane waves:   26552
 k-point 29 :  -0.0526 0.0526 0.0000  plane waves:   26533
 k-point 30 :   0.0000 0.1053 0.0000  plane waves:   26566
 k-point 31 :   0.0526 0.1053 0.0000  plane waves:   26570
 k-point 32 :   0.1053 0.1053 0.0000  plane waves:   26564
 k-point 33 :   0.1579 0.1053 0.0000  plane waves:   26548
 k-point 34 :   0.2105 0.1053 0.0000  plane waves:   26543
 k-point 35 :   0.2632 0.1053 0.0000  plane waves:   26521
 k-point 36 :   0.3158 0.1053 0.0000  plane waves:   26521
 k-point 37 :   0.3684 0.1053 0.0000  plane waves:   26523
 k-point 38 :   0.4211 0.1053 0.0000  plane waves:   26537
 k-point 39 :   0.4737 0.1053 0.0000  plane waves:   26529
 k-point 40 :  -0.4737 0.1053 0.0000  plane waves:   26529
 k-point 41 :  -0.4211 0.1053 0.0000  plane waves:   26537
 k-point 42 :  -0.3684 0.1053 0.0000  plane waves:   26523
 k-point 43 :  -0.3158 0.1053 0.0000  plane waves:   26521
 k-point 44 :  -0.2632 0.1053 0.0000  plane waves:   26521
 k-point 45 :  -0.2105 0.1053 0.0000  plane waves:   26543
 k-point 46 :  -0.1579 0.1053 0.0000  plane waves:   26548
 k-point 47 :  -0.1053 0.1053 0.0000  plane waves:   26564
 k-point 48 :  -0.0526 0.1053 0.0000  plane waves:   26570
 k-point 49 :   0.0000 0.1579 0.0000  plane waves:   26602
 k-point 50 :   0.0526 0.1579 0.0000  plane waves:   26571
 k-point 51 :   0.1053 0.1579 0.0000  plane waves:   26571
 k-point 52 :   0.1579 0.1579 0.0000  plane waves:   26556
 k-point 53 :   0.2105 0.1579 0.0000  plane waves:   26562
 k-point 54 :   0.2632 0.1579 0.0000  plane waves:   26529
 k-point 55 :   0.3158 0.1579 0.0000  plane waves:   26536
 k-point 56 :   0.3684 0.1579 0.0000  plane waves:   26543
 k-point 57 :   0.4211 0.1579 0.0000  plane waves:   26536
 k-point 58 :   0.4737 0.1579 0.0000  plane waves:   26537
 k-point 59 :  -0.4737 0.1579 0.0000  plane waves:   26537
 k-point 60 :  -0.4211 0.1579 0.0000  plane waves:   26536
 k-point 61 :  -0.3684 0.1579 0.0000  plane waves:   26543
 k-point 62 :  -0.3158 0.1579 0.0000  plane waves:   26536
 k-point 63 :  -0.2632 0.1579 0.0000  plane waves:   26529
 k-point 64 :  -0.2105 0.1579 0.0000  plane waves:   26562
 k-point 65 :  -0.1579 0.1579 0.0000  plane waves:   26556
 k-point 66 :  -0.1053 0.1579 0.0000  plane waves:   26571
 k-point 67 :  -0.0526 0.1579 0.0000  plane waves:   26571
 k-point 68 :   0.0000 0.2105 0.0000  plane waves:   26600
 k-point 69 :   0.0526 0.2105 0.0000  plane waves:   26613
 k-point 70 :   0.1053 0.2105 0.0000  plane waves:   26591
 k-point 71 :   0.1579 0.2105 0.0000  plane waves:   26551
 k-point 72 :   0.2105 0.2105 0.0000  plane waves:   26539
 k-point 73 :   0.2632 0.2105 0.0000  plane waves:   26551
 k-point 74 :   0.3158 0.2105 0.0000  plane waves:   26570
 k-point 75 :   0.3684 0.2105 0.0000  plane waves:   26554
 k-point 76 :   0.4211 0.2105 0.0000  plane waves:   26557
 k-point 77 :   0.4737 0.2105 0.0000  plane waves:   26557
 k-point 78 :  -0.4737 0.2105 0.0000  plane waves:   26557
 k-point 79 :  -0.4211 0.2105 0.0000  plane waves:   26557
 k-point 80 :  -0.3684 0.2105 0.0000  plane waves:   26554
 k-point 81 :  -0.3158 0.2105 0.0000  plane waves:   26570
 k-point 82 :  -0.2632 0.2105 0.0000  plane waves:   26551
 k-point 83 :  -0.2105 0.2105 0.0000  plane waves:   26539
 k-point 84 :  -0.1579 0.2105 0.0000  plane waves:   26551
 k-point 85 :  -0.1053 0.2105 0.0000  plane waves:   26591
 k-point 86 :  -0.0526 0.2105 0.0000  plane waves:   26613
 k-point 87 :   0.0000 0.2632 0.0000  plane waves:   26602
 k-point 88 :   0.0526 0.2632 0.0000  plane waves:   26603
 k-point 89 :   0.1053 0.2632 0.0000  plane waves:   26576
 k-point 90 :   0.1579 0.2632 0.0000  plane waves:   26566
 k-point 91 :   0.2105 0.2632 0.0000  plane waves:   26547
 k-point 92 :   0.2632 0.2632 0.0000  plane waves:   26587
 k-point 93 :   0.3158 0.2632 0.0000  plane waves:   26595
 k-point 94 :   0.3684 0.2632 0.0000  plane waves:   26577
 k-point 95 :   0.4211 0.2632 0.0000  plane waves:   26584
 k-point 96 :   0.4737 0.2632 0.0000  plane waves:   26598
 k-point 97 :  -0.4737 0.2632 0.0000  plane waves:   26598
 k-point 98 :  -0.4211 0.2632 0.0000  plane waves:   26584
 k-point 99 :  -0.3684 0.2632 0.0000  plane waves:   26577
 k-point ** :  -0.3158 0.2632 0.0000  plane waves:   26595
 k-point ** :  -0.2632 0.2632 0.0000  plane waves:   26587
 k-point ** :  -0.2105 0.2632 0.0000  plane waves:   26547
 k-point ** :  -0.1579 0.2632 0.0000  plane waves:   26566
 k-point ** :  -0.1053 0.2632 0.0000  plane waves:   26576
 k-point ** :  -0.0526 0.2632 0.0000  plane waves:   26603
 k-point ** :   0.0000 0.3158 0.0000  plane waves:   26618
 k-point ** :   0.0526 0.3158 0.0000  plane waves:   26600
 k-point ** :   0.1053 0.3158 0.0000  plane waves:   26568
 k-point ** :   0.1579 0.3158 0.0000  plane waves:   26563
 k-point ** :   0.2105 0.3158 0.0000  plane waves:   26561
 k-point ** :   0.2632 0.3158 0.0000  plane waves:   26561
 k-point ** :   0.3158 0.3158 0.0000  plane waves:   26595
 k-point ** :   0.3684 0.3158 0.0000  plane waves:   26619
 k-point ** :   0.4211 0.3158 0.0000  plane waves:   26627
 k-point ** :   0.4737 0.3158 0.0000  plane waves:   26637
 k-point ** :  -0.4737 0.3158 0.0000  plane waves:   26637
 k-point ** :  -0.4211 0.3158 0.0000  plane waves:   26627
 k-point ** :  -0.3684 0.3158 0.0000  plane waves:   26619
 k-point ** :  -0.3158 0.3158 0.0000  plane waves:   26595
 k-point ** :  -0.2632 0.3158 0.0000  plane waves:   26561
 k-point ** :  -0.2105 0.3158 0.0000  plane waves:   26561
 k-point ** :  -0.1579 0.3158 0.0000  plane waves:   26563
 k-point ** :  -0.1053 0.3158 0.0000  plane waves:   26568
 k-point ** :  -0.0526 0.3158 0.0000  plane waves:   26600
 k-point ** :   0.0000 0.3684 0.0000  plane waves:   26604
 k-point ** :   0.0526 0.3684 0.0000  plane waves:   26590
 k-point ** :   0.1053 0.3684 0.0000  plane waves:   26565
 k-point ** :   0.1579 0.3684 0.0000  plane waves:   26581
 k-point ** :   0.2105 0.3684 0.0000  plane waves:   26560
 k-point ** :   0.2632 0.3684 0.0000  plane waves:   26586
 k-point ** :   0.3158 0.3684 0.0000  plane waves:   26588
 k-point ** :   0.3684 0.3684 0.0000  plane waves:   26629
 k-point ** :   0.4211 0.3684 0.0000  plane waves:   26639
 k-point ** :   0.4737 0.3684 0.0000  plane waves:   26674
 k-point ** :  -0.4737 0.3684 0.0000  plane waves:   26674
 k-point ** :  -0.4211 0.3684 0.0000  plane waves:   26639
 k-point ** :  -0.3684 0.3684 0.0000  plane waves:   26629
 k-point ** :  -0.3158 0.3684 0.0000  plane waves:   26588
 k-point ** :  -0.2632 0.3684 0.0000  plane waves:   26586
 k-point ** :  -0.2105 0.3684 0.0000  plane waves:   26560
 k-point ** :  -0.1579 0.3684 0.0000  plane waves:   26581
 k-point ** :  -0.1053 0.3684 0.0000  plane waves:   26565
 k-point ** :  -0.0526 0.3684 0.0000  plane waves:   26590
 k-point ** :   0.0000 0.4211 0.0000  plane waves:   26558
 k-point ** :   0.0526 0.4211 0.0000  plane waves:   26559
 k-point ** :   0.1053 0.4211 0.0000  plane waves:   26571
 k-point ** :   0.1579 0.4211 0.0000  plane waves:   26578
 k-point ** :   0.2105 0.4211 0.0000  plane waves:   26569
 k-point ** :   0.2632 0.4211 0.0000  plane waves:   26565
 k-point ** :   0.3158 0.4211 0.0000  plane waves:   26605
 k-point ** :   0.3684 0.4211 0.0000  plane waves:   26622
 k-point ** :   0.4211 0.4211 0.0000  plane waves:   26661
 k-point ** :   0.4737 0.4211 0.0000  plane waves:   26668
 k-point ** :  -0.4737 0.4211 0.0000  plane waves:   26668
 k-point ** :  -0.4211 0.4211 0.0000  plane waves:   26661
 k-point ** :  -0.3684 0.4211 0.0000  plane waves:   26622
 k-point ** :  -0.3158 0.4211 0.0000  plane waves:   26605
 k-point ** :  -0.2632 0.4211 0.0000  plane waves:   26565
 k-point ** :  -0.2105 0.4211 0.0000  plane waves:   26569
 k-point ** :  -0.1579 0.4211 0.0000  plane waves:   26578
 k-point ** :  -0.1053 0.4211 0.0000  plane waves:   26571
 k-point ** :  -0.0526 0.4211 0.0000  plane waves:   26559
 k-point ** :   0.0000 0.4737 0.0000  plane waves:   26560
 k-point ** :   0.0526 0.4737 0.0000  plane waves:   26573
 k-point ** :   0.1053 0.4737 0.0000  plane waves:   26582
 k-point ** :   0.1579 0.4737 0.0000  plane waves:   26572
 k-point ** :   0.2105 0.4737 0.0000  plane waves:   26569
 k-point ** :   0.2632 0.4737 0.0000  plane waves:   26575
 k-point ** :   0.3158 0.4737 0.0000  plane waves:   26618
 k-point ** :   0.3684 0.4737 0.0000  plane waves:   26624
 k-point ** :   0.4211 0.4737 0.0000  plane waves:   26682
 k-point ** :   0.4737 0.4737 0.0000  plane waves:   26684
 k-point ** :  -0.4737 0.4737 0.0000  plane waves:   26684
 k-point ** :  -0.4211 0.4737 0.0000  plane waves:   26682
 k-point ** :  -0.3684 0.4737 0.0000  plane waves:   26624
 k-point ** :  -0.3158 0.4737 0.0000  plane waves:   26618
 k-point ** :  -0.2632 0.4737 0.0000  plane waves:   26575
 k-point ** :  -0.2105 0.4737 0.0000  plane waves:   26569
 k-point ** :  -0.1579 0.4737 0.0000  plane waves:   26572
 k-point ** :  -0.1053 0.4737 0.0000  plane waves:   26582
 k-point ** :  -0.0526 0.4737 0.0000  plane waves:   26573

 maximum and minimum number of plane-waves per node :      3364     3255

 maximum number of plane-waves:     26684
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=   69
   IXMIN=   -9   IYMIN=  -10   IZMIN=  -69


 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 MPI-rank0   307901. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     116363. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :     135660. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ =139
  (NGX  = 80   NGY  = 80   NGZ  =560)
  gives a total of  50179 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      40.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          748 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.221
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 9

    FEWALD:  cpu time    0.0060: real time    0.0061


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


    POTLOK:  cpu time    0.1318: real time    0.1391
    SETDIJ:  cpu time    0.0014: real time    0.0015
     EDDAV:  cpu time   10.7221: real time   10.7975
       DOS:  cpu time    0.0032: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   10.8584: real time   10.9416

 eigenvalue-minimisations  : 10224
 total energy-change (2. order) : 0.4492321E+03  (-0.1698254E+04)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00020424
  eigenvalues    EBANDS =      -108.76659655
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       449.23207380 eV

  energy without entropy =      449.23227803  energy(sigma->0) =      449.23217592


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




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


     EDDAV:  cpu time   15.5139: real time   15.6058
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time   15.5149: real time   15.6068

 eigenvalue-minimisations  : 16512
 total energy-change (2. order) :-0.4463029E+03  (-0.4286021E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -555.06971471
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.92915987 eV

  energy without entropy =        2.92915987  energy(sigma->0) =        2.92915987


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




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


     EDDAV:  cpu time   11.7584: real time   11.8343
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   11.7593: real time   11.8352

 eigenvalue-minimisations  : 11608
 total energy-change (2. order) :-0.8597447E+02  (-0.8575101E+02)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -641.04418714
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.04531256 eV

  energy without entropy =      -83.04531256  energy(sigma->0) =      -83.04531256


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




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


     EDDAV:  cpu time   14.0728: real time   14.1578
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time   14.0738: real time   14.1588

 eigenvalue-minimisations  : 14584
 total energy-change (2. order) :-0.3203558E+01  (-0.3193361E+01)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -644.24774477
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.24887019 eV

  energy without entropy =      -86.24887019  energy(sigma->0) =      -86.24887019


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




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


     EDDAV:  cpu time   14.4936: real time   14.5816
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5687: real time    0.5721
    MIXING:  cpu time    0.0060: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time   15.0692: real time   15.1625

 eigenvalue-minimisations  : 15400
 total energy-change (2. order) :-0.6651805E-01  (-0.6639937E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5582298 magnetization 

 Broyden mixing:
  rms(total) = 0.14706E+01    rms(broyden)= 0.14705E+01
  rms(prec ) = 0.15081E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -644.31426282
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31538824 eV

  energy without entropy =      -86.31538824  energy(sigma->0) =      -86.31538824


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




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


    POTLOK:  cpu time    0.1099: real time    0.1103
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time   13.7034: real time   13.7827
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.5754: real time    0.5798
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time   14.3988: real time   14.4831

 eigenvalue-minimisations  : 14264
 total energy-change (2. order) : 0.3371583E+01  (-0.6240634E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4291566 magnetization 

 Broyden mixing:
  rms(total) = 0.77767E+00    rms(broyden)= 0.77767E+00
  rms(prec ) = 0.79333E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6529
  1.6529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.08667077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21714056
  PAW double counting   =      1984.88201193    -1992.74194062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.40731273
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94380514 eV

  energy without entropy =      -82.94380514  energy(sigma->0) =      -82.94380514


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




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


    POTLOK:  cpu time    0.1125: real time    0.1131
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time   13.1778: real time   13.2543
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5645: real time    0.5731
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   13.8625: real time   13.9482

 eigenvalue-minimisations  : 13588
 total energy-change (2. order) : 0.7987798E+00  (-0.1523990E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3943952 magnetization 

 Broyden mixing:
  rms(total) = 0.30446E+00    rms(broyden)= 0.30446E+00
  rms(prec ) = 0.30939E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8102
  1.2224  2.3980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.45430514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22109591
  PAW double counting   =      2900.46374085    -2908.87563664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.69288685
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14502538 eV

  energy without entropy =      -82.14502538  energy(sigma->0) =      -82.14502538


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




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


    POTLOK:  cpu time    0.1085: real time    0.1090
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time   13.5884: real time   13.6645
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6089: real time    0.6131
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   14.3140: real time   14.3948

 eigenvalue-minimisations  : 14140
 total energy-change (2. order) : 0.7790230E-01  (-0.2336289E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3958930 magnetization 

 Broyden mixing:
  rms(total) = 0.76917E-01    rms(broyden)= 0.76916E-01
  rms(prec ) = 0.80785E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7416
  1.1664  2.3229  1.7356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.84645026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96227446
  PAW double counting   =      3466.59294557    -3475.18480732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.78405202
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06712307 eV

  energy without entropy =      -82.06712307  energy(sigma->0) =      -82.06712307


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




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


    POTLOK:  cpu time    0.1079: real time    0.1084
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time   13.1858: real time   13.2661
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5636: real time    0.5678
    MIXING:  cpu time    0.0064: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time   13.8669: real time   13.9520

 eigenvalue-minimisations  : 13572
 total energy-change (2. order) : 0.1066468E-01  (-0.3168265E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942144 magnetization 

 Broyden mixing:
  rms(total) = 0.20304E-01    rms(broyden)= 0.20304E-01
  rms(prec ) = 0.26266E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6600
  2.4716  1.1102  1.1102  1.9480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.45197735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95124387
  PAW double counting   =      3508.72329242    -3517.28390457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.18807926
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05645840 eV

  energy without entropy =      -82.05645840  energy(sigma->0) =      -82.05645840


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




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


    POTLOK:  cpu time    0.1086: real time    0.1090
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time   13.8995: real time   13.9834
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5685: real time    0.5724
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   14.5864: real time   14.6746

 eigenvalue-minimisations  : 14524
 total energy-change (2. order) : 0.3858249E-02  (-0.2757483E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3938320 magnetization 

 Broyden mixing:
  rms(total) = 0.11257E-01    rms(broyden)= 0.11257E-01
  rms(prec ) = 0.17258E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6853
  2.3163  2.3163  1.0446  1.3745  1.3745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.48196606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99374219
  PAW double counting   =      3533.62925694    -3542.18629352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.20030619
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05260015 eV

  energy without entropy =      -82.05260015  energy(sigma->0) =      -82.05260015


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




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


    POTLOK:  cpu time    0.1101: real time    0.1107
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time   12.8847: real time   12.9594
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5656: real time    0.5670
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time   13.5679: real time   13.6446

 eigenvalue-minimisations  : 13156
 total energy-change (2. order) : 0.1949010E-02  (-0.3573853E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942971 magnetization 

 Broyden mixing:
  rms(total) = 0.87626E-02    rms(broyden)= 0.87626E-02
  rms(prec ) = 0.12159E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7576
  3.1280  2.5511  1.7186  1.0440  1.0519  1.0519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.41532754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01879476
  PAW double counting   =      3519.97821958    -3528.52940849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.29589593
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05065114 eV

  energy without entropy =      -82.05065114  energy(sigma->0) =      -82.05065114


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




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


    POTLOK:  cpu time    0.1091: real time    0.1096
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time   12.8656: real time   12.9476
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5653: real time    0.5693
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   13.5490: real time   13.6356

 eigenvalue-minimisations  : 13096
 total energy-change (2. order) : 0.2637228E-03  (-0.1781941E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3929035 magnetization 

 Broyden mixing:
  rms(total) = 0.44390E-02    rms(broyden)= 0.44389E-02
  rms(prec ) = 0.65046E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9391
  3.8931  2.6886  1.8913  1.8913  0.9500  1.1296  1.1296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.31426185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06077311
  PAW double counting   =      3524.44126419    -3532.99190294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.43922641
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05038742 eV

  energy without entropy =      -82.05038742  energy(sigma->0) =      -82.05038742


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




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


    POTLOK:  cpu time    0.1095: real time    0.1101
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time   12.2468: real time   12.3175
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5670: real time    0.5711
    MIXING:  cpu time    0.0092: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time   12.9356: real time   13.0109

 eigenvalue-minimisations  : 12308
 total energy-change (2. order) :-0.1442563E-02  (-0.5705859E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926360 magnetization 

 Broyden mixing:
  rms(total) = 0.32874E-02    rms(broyden)= 0.32873E-02
  rms(prec ) = 0.40611E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0393
  5.3771  2.4527  2.4527  1.7157  0.9370  1.1624  1.1084  1.1084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.32722635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06476058
  PAW double counting   =      3520.18795570    -3528.73553462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.43475178
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05182998 eV

  energy without entropy =      -82.05182998  energy(sigma->0) =      -82.05182998


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




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


    POTLOK:  cpu time    0.1098: real time    0.1104
    SETDIJ:  cpu time    0.0040: real time    0.0040
     EDDAV:  cpu time   12.5313: real time   12.6055
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5660: real time    0.5674
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time   13.2189: real time   13.2952

 eigenvalue-minimisations  : 12676
 total energy-change (2. order) :-0.7057314E-03  (-0.1619126E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926895 magnetization 

 Broyden mixing:
  rms(total) = 0.14899E-02    rms(broyden)= 0.14899E-02
  rms(prec ) = 0.20099E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2253
  6.5858  3.0418  2.3322  2.2099  1.4978  1.1585  1.1585  0.9543  1.0889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.25006613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.07045784
  PAW double counting   =      3520.63334408    -3529.18221023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.51702776
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05253571 eV

  energy without entropy =      -82.05253571  energy(sigma->0) =      -82.05253571


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




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


    POTLOK:  cpu time    0.1087: real time    0.1092
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time   11.8083: real time   11.8771
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.5674: real time    0.5713
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time   12.4944: real time   12.5677

 eigenvalue-minimisations  : 11680
 total energy-change (2. order) :-0.8567378E-03  (-0.1046255E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927261 magnetization 

 Broyden mixing:
  rms(total) = 0.86180E-03    rms(broyden)= 0.86180E-03
  rms(prec ) = 0.10579E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2310
  7.2130  3.3628  2.5066  2.0463  1.7137  1.1537  1.1537  1.2251  0.9525  0.9828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.28037742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06723622
  PAW double counting   =      3520.29296821    -3528.84243135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.48375460
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05339245 eV

  energy without entropy =      -82.05339245  energy(sigma->0) =      -82.05339245


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




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


    POTLOK:  cpu time    0.1094: real time    0.1099
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time   12.1310: real time   12.2072
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5646: real time    0.5685
    MIXING:  cpu time    0.0066: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time   12.8134: real time   12.8941

 eigenvalue-minimisations  : 12152
 total energy-change (2. order) :-0.3656130E-03  (-0.2364929E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926820 magnetization 

 Broyden mixing:
  rms(total) = 0.63587E-03    rms(broyden)= 0.63587E-03
  rms(prec ) = 0.74959E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3969
  7.8372  4.3555  2.6026  2.6026  2.0663  1.5879  1.1523  1.1523  1.0906  1.0010
  0.9182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.55263586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06817854
  PAW double counting   =      3520.81207877    -3529.36157856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.21276743
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05375806 eV

  energy without entropy =      -82.05375806  energy(sigma->0) =      -82.05375806


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




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


    POTLOK:  cpu time    0.1071: real time    0.1076
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time   11.3271: real time   11.3939
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.6096: real time    0.6136
    MIXING:  cpu time    0.0063: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   12.0531: real time   12.1244

 eigenvalue-minimisations  : 11024
 total energy-change (2. order) :-0.3434215E-03  (-0.6416502E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926183 magnetization 

 Broyden mixing:
  rms(total) = 0.47086E-03    rms(broyden)= 0.47086E-03
  rms(prec ) = 0.50661E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3978
  7.9012  5.0742  2.8023  2.5593  1.7753  1.6752  1.6752  1.1631  1.1631  0.9399
  1.0224  1.0224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.69355774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06785351
  PAW double counting   =      3520.81330888    -3529.36205143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.07262119
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05410148 eV

  energy without entropy =      -82.05410148  energy(sigma->0) =      -82.05410148


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




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


    POTLOK:  cpu time    0.1078: real time    0.1083
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time   12.4237: real time   12.4954
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5648: real time    0.5661
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time   13.1068: real time   13.1804

 eigenvalue-minimisations  : 12516
 total energy-change (2. order) :-0.5484945E-04  (-0.6861423E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926653 magnetization 

 Broyden mixing:
  rms(total) = 0.15878E-03    rms(broyden)= 0.15878E-03
  rms(prec ) = 0.19649E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3931
  8.1810  5.3145  2.9295  2.6099  2.1125  2.1125  1.4351  1.1856  1.1856  0.9604
  0.9604  1.0615  1.0615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.75756684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06762629
  PAW double counting   =      3520.70945267    -3529.25845653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.00817840
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05415633 eV

  energy without entropy =      -82.05415633  energy(sigma->0) =      -82.05415633


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




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


    POTLOK:  cpu time    0.1090: real time    0.1096
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time   11.5924: real time   11.6616
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.5668: real time    0.5685
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time   12.2791: real time   12.3506

 eigenvalue-minimisations  : 11344
 total energy-change (2. order) :-0.4399417E-04  (-0.3810517E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926563 magnetization 

 Broyden mixing:
  rms(total) = 0.75706E-04    rms(broyden)= 0.75706E-04
  rms(prec ) = 0.10225E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3872
  8.0308  5.9451  3.0666  2.7520  2.5751  1.8560  1.5883  1.2016  1.2016  0.9450
  1.0180  1.0854  1.0779  1.0779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.77184559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06724334
  PAW double counting   =      3520.67624361    -3529.22524709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.99356108
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05420033 eV

  energy without entropy =      -82.05420033  energy(sigma->0) =      -82.05420033


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




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


    POTLOK:  cpu time    0.1080: real time    0.1120
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time   11.3206: real time   11.3829
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.5672: real time    0.5687
    MIXING:  cpu time    0.0076: real time    0.0102
    --------------------------------------------
      LOOP:  cpu time   12.0052: real time   12.0757

 eigenvalue-minimisations  : 10940
 total energy-change (2. order) :-0.1783116E-04  (-0.9149561E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926537 magnetization 

 Broyden mixing:
  rms(total) = 0.44961E-04    rms(broyden)= 0.44961E-04
  rms(prec ) = 0.62504E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4417
  8.1355  6.4331  3.9006  2.8225  2.3921  2.0288  2.0288  1.4104  1.1960  1.1960
  1.0981  1.0981  0.9491  0.9685  0.9685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.80014198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06735762
  PAW double counting   =      3520.68760242    -3529.23665773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.96534497
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05421816 eV

  energy without entropy =      -82.05421816  energy(sigma->0) =      -82.05421816


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




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


    POTLOK:  cpu time    0.1102: real time    0.1107
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time   10.6297: real time   10.6949
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    0.5637: real time    0.5676
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time   11.3123: real time   11.3819

 eigenvalue-minimisations  : 10060
 total energy-change (2. order) :-0.1148168E-04  (-0.4897479E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926512 magnetization 

 Broyden mixing:
  rms(total) = 0.25225E-04    rms(broyden)= 0.25225E-04
  rms(prec ) = 0.32995E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4776
  8.1098  7.0850  4.4906  2.8701  2.4939  2.4939  1.7119  1.7119  1.2126  1.2126
  1.1735  1.1735  1.0133  1.0133  0.9538  0.9214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82213266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734714
  PAW double counting   =      3520.66335454    -3529.21236003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94340511
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422964 eV

  energy without entropy =      -82.05422964  energy(sigma->0) =      -82.05422964


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




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


    POTLOK:  cpu time    0.1094: real time    0.1099
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time   10.1835: real time   10.2381
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.6096: real time    0.6136
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time   10.9123: real time   10.9714

 eigenvalue-minimisations  :  9392
 total energy-change (2. order) :-0.3945575E-05  (-0.4417512E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926506 magnetization 

 Broyden mixing:
  rms(total) = 0.25607E-04    rms(broyden)= 0.25607E-04
  rms(prec ) = 0.28280E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5680
  7.9729  7.9729  5.0179  3.3672  2.7068  2.5025  2.2173  1.8301  1.5206  1.1961
  1.1961  1.1602  1.1602  0.9744  0.9744  0.9702  0.9165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83187983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06733823
  PAW double counting   =      3520.71000568    -3529.25900080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93366335
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423358 eV

  energy without entropy =      -82.05423358  energy(sigma->0) =      -82.05423358


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




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


    POTLOK:  cpu time    0.1102: real time    0.1107
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    9.7927: real time    9.8489
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5679: real time    0.5693
    MIXING:  cpu time    0.0090: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   10.4823: real time   10.5405

 eigenvalue-minimisations  :  8848
 total energy-change (2. order) :-0.2311213E-05  (-0.2915544E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926518 magnetization 

 Broyden mixing:
  rms(total) = 0.70279E-05    rms(broyden)= 0.70276E-05
  rms(prec ) = 0.79627E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5532
  8.2621  8.2621  5.4363  3.5654  2.7318  2.5117  2.2601  1.8575  1.5670  1.2119
  1.2119  1.1635  1.1635  1.0266  0.9903  0.9566  0.8897  0.8897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83946390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06737788
  PAW double counting   =      3520.69370669    -3529.24271672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92610634
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423590 eV

  energy without entropy =      -82.05423590  energy(sigma->0) =      -82.05423590


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




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


    POTLOK:  cpu time    0.1087: real time    0.1128
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time   10.5421: real time   10.5997
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5639: real time    0.5678
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   11.2254: real time   11.2910

 eigenvalue-minimisations  :  9904
 total energy-change (2. order) :-0.3509390E-06  (-0.3477513E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926516 magnetization 

 Broyden mixing:
  rms(total) = 0.83222E-05    rms(broyden)= 0.83221E-05
  rms(prec ) = 0.88182E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5651
  8.8934  8.2714  5.6611  3.8722  2.8080  2.4284  2.2829  1.9034  1.6938  1.3280
  1.3280  1.1811  1.1811  1.1382  0.9672  0.9672  0.9886  0.9462  0.8957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84037611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06737159
  PAW double counting   =      3520.69007434    -3529.23908675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92518579
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423625 eV

  energy without entropy =      -82.05423625  energy(sigma->0) =      -82.05423625


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




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


    POTLOK:  cpu time    0.1103: real time    0.1108
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    9.8084: real time    9.8628
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5665: real time    0.5679
    MIXING:  cpu time    0.0091: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time   10.4973: real time   10.5536

 eigenvalue-minimisations  :  8808
 total energy-change (2. order) :-0.2141833E-06  (-0.1501959E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926517 magnetization 

 Broyden mixing:
  rms(total) = 0.35734E-05    rms(broyden)= 0.35734E-05
  rms(prec ) = 0.37972E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5733
  9.2536  8.2894  5.7969  4.1280  2.7600  2.7094  2.5527  1.9769  1.9769  1.4768
  1.1912  1.1912  1.1889  1.1889  1.0752  0.9879  0.9879  0.9450  0.8950  0.8950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84005117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736565
  PAW double counting   =      3520.69225289    -3529.24126104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92550927
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423646 eV

  energy without entropy =      -82.05423646  energy(sigma->0) =      -82.05423646


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.1117: real time    0.1121
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time   10.1416: real time   10.1999
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5644: real time    0.5658
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time   10.8276: real time   10.8878

 eigenvalue-minimisations  :  9340
 total energy-change (2. order) :-0.8554980E-07  (-0.1166141E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926512 magnetization 

 Broyden mixing:
  rms(total) = 0.20988E-05    rms(broyden)= 0.20988E-05
  rms(prec ) = 0.21749E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5173
  9.3403  8.2548  5.8268  4.1258  2.9549  2.6172  2.4350  2.0322  1.7640  1.5740
  1.5740  1.1897  1.1897  1.1188  1.1188  1.0754  1.0754  0.9350  0.9422  0.9422
  0.7772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83980295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736255
  PAW double counting   =      3520.69090291    -3529.23990990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92575565
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423655 eV

  energy without entropy =      -82.05423655  energy(sigma->0) =      -82.05423655


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.1110: real time    0.1116
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time   11.5533: real time   11.6255
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5661: real time    0.5675
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time   12.2413: real time   12.3155

 eigenvalue-minimisations  : 11208
 total energy-change (2. order) :-0.1170747E-07  (-0.1331324E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926515 magnetization 

 Broyden mixing:
  rms(total) = 0.58388E-06    rms(broyden)= 0.58378E-06
  rms(prec ) = 0.62035E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5165
  9.4205  8.2661  5.9096  4.3442  3.1809  2.7901  2.3412  2.3412  1.9397  1.9397
  1.3569  1.3569  1.1829  1.1829  1.0844  1.0844  1.1250  0.9941  0.9448  0.9216
  0.9216  0.7338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83991315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736220
  PAW double counting   =      3520.69048811    -3529.23949612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92564408
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423656 eV

  energy without entropy =      -82.05423656  energy(sigma->0) =      -82.05423656


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.1112: real time    0.1152
    SETDIJ:  cpu time    0.0007: real time    0.0008
     EDDAV:  cpu time    9.6446: real time    9.6974
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5652: real time    0.5691
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   10.3309: real time   10.3915

 eigenvalue-minimisations  :  8600
 total energy-change (2. order) :-0.1064336E-07  (-0.6890161E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926515 magnetization 

 Broyden mixing:
  rms(total) = 0.51702E-06    rms(broyden)= 0.51702E-06
  rms(prec ) = 0.53361E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4643
  9.4129  8.2861  5.9075  4.4228  3.3213  2.7501  2.4461  2.4461  1.8599  1.8599
  1.1777  1.1777  1.3344  1.2459  1.2459  1.0491  1.0491  1.1106  0.9616  0.9616
  0.9660  0.9196  0.7667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83984532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736107
  PAW double counting   =      3520.69072507    -3529.23973313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92571073
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423657 eV

  energy without entropy =      -82.05423657  energy(sigma->0) =      -82.05423657


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.1135: real time    0.1140
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time   10.2273: real time   10.2841
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time   10.3433: real time   10.4007

 eigenvalue-minimisations  :  9476
 total energy-change (2. order) :-0.1411081E-08  (-0.6119229E-12)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926515 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83984696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736164
  PAW double counting   =      3520.69096776    -3529.23997572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92570978
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423657 eV

  energy without entropy =      -82.05423657  energy(sigma->0) =      -82.05423657


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -59.7779       2 -59.7785       3 -59.7783       4 -59.7788       5 -40.6243
       6 -40.6203       7 -40.6212       8 -40.6226       9 -72.5511      10 -72.5513
      11 -72.5512      12 -72.5513
 
 
 
 E-fermi :  -3.0981     XC(G=0):  -1.9597     alpha+bet : -1.6608


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7165      2.00000
      2     -21.3816      2.00000
      3     -20.6296      2.00000
      4     -20.4253      2.00000
      5     -17.2649      2.00000
      6     -15.5161      2.00000
      7     -14.8875      2.00000
      8     -13.4850      2.00000
      9     -12.6372      2.00000
     10     -12.2239      2.00000
     11     -11.0312      2.00000
     12     -11.0289      2.00000
     13      -9.9204      2.00000
     14      -9.3140      2.00000
     15      -8.4783      2.00000
     16      -7.6971      2.00000
     17      -5.1007      2.00000
     18      -4.0455      2.00000
     19      -3.7239      2.00000
     20      -3.1672      2.00000
     21       0.4817      0.00000
     22       0.5559      0.00000
     23       1.3733      0.00000
     24       1.5919      0.00000
     25       1.9578      0.00000
     26       2.3843      0.00000
     27       2.4707      0.00000
     28       2.6970      0.00000

 k-point     2 :       0.0526    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6974      2.00000
      2     -21.3676      2.00000
      3     -20.6201      2.00000
      4     -20.5466      2.00000
      5     -17.1230      2.00000
      6     -15.5990      2.00000
      7     -14.9792      2.00000
      8     -13.4377      2.00000
      9     -12.6213      2.00000
     10     -12.1259      2.00000
     11     -11.0132      2.00000
     12     -10.9581      2.00000
     13      -9.9328      2.00000
     14      -9.3481      2.00000
     15      -8.5152      2.00000
     16      -7.7257      2.00000
     17      -5.0906      2.00000
     18      -4.0628      2.00000
     19      -3.7573      2.00000
     20      -3.1841      2.00000
     21       0.4977      0.00000
     22       0.5771      0.00000
     23       1.3990      0.00000
     24       1.6167      0.00000
     25       1.9821      0.00000
     26       2.4064      0.00000
     27       2.5286      0.00000
     28       2.7592      0.00000

 k-point     3 :       0.1053    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6404      2.00000
      2     -21.3258      2.00000
      3     -20.8583      2.00000
      4     -20.5926      2.00000
      5     -16.7501      2.00000
      6     -15.8180      2.00000
      7     -15.2151      2.00000
      8     -13.3216      2.00000
      9     -12.5744      2.00000
     10     -11.8637      2.00000
     11     -10.9666      2.00000
     12     -10.7542      2.00000
     13      -9.9724      2.00000
     14      -9.4465      2.00000
     15      -8.6214      2.00000
     16      -7.8063      2.00000
     17      -5.0593      2.00000
     18      -4.1189      2.00000
     19      -3.8537      2.00000
     20      -3.2342      2.00000
     21       0.5468      0.00000
     22       0.6412      0.00000
     23       1.4763      0.00000
     24       1.6911      0.00000
     25       2.0550      0.00000
     26       2.4734      0.00000
     27       2.6964      0.00000
     28       2.9341      0.00000

 k-point     4 :       0.1579    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5455      2.00000
      2     -21.2713      2.00000
      3     -21.2574      2.00000
      4     -20.5497      2.00000
      5     -16.2381      2.00000
      6     -16.1133      2.00000
      7     -15.5291      2.00000
      8     -13.1713      2.00000
      9     -12.4979      2.00000
     10     -11.5049      2.00000
     11     -10.8916      2.00000
     12     -10.4564      2.00000
     13     -10.0459      2.00000
     14      -9.5957      2.00000
     15      -8.7844      2.00000
     16      -7.9256      2.00000
     17      -5.0049      2.00000
     18      -4.2219      2.00000
     19      -4.0028      2.00000
     20      -3.3155      2.00000
     21       0.6323      0.00000
     22       0.7501      0.00000
     23       1.6052      0.00000
     24       1.8157      0.00000
     25       2.1772      0.00000
     26       2.5866      0.00000
     27       2.9572      0.00000
     28       2.9976      0.00000

 k-point     5 :       0.2105    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4130      2.00000
      2     -21.7246      2.00000
      3     -21.1647      2.00000
      4     -20.4966      2.00000
      5     -16.4323      2.00000
      6     -15.8736      2.00000
      7     -15.6523      2.00000
      8     -12.9998      2.00000
      9     -12.3956      2.00000
     10     -11.1242      2.00000
     11     -10.7940      2.00000
     12     -10.1619      2.00000
     13     -10.1089      2.00000
     14      -9.7651      2.00000
     15      -8.9844      2.00000
     16      -8.0681      2.00000
     17      -4.9260      2.00000
     18      -4.3747      2.00000
     19      -4.1895      2.00000
     20      -3.4239      2.00000
     21       0.7586      0.00000
     22       0.9060      0.00000
     23       1.7858      0.00000
     24       1.9912      0.00000
     25       2.3493      0.00000
     26       2.7460      0.00000
     27       3.1286      0.00000
     28       3.3004      0.00000

 k-point     6 :       0.2632    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2430      2.00000
      2     -22.1856      2.00000
      3     -21.0508      2.00000
      4     -20.4409      2.00000
      5     -16.7374      2.00000
      6     -16.2189      2.00000
      7     -15.0322      2.00000
      8     -12.8077      2.00000
      9     -12.2742      2.00000
     10     -10.8309      2.00000
     11     -10.6868      2.00000
     12     -10.3262      2.00000
     13      -9.8737      2.00000
     14      -9.7541      2.00000
     15      -9.1932      2.00000
     16      -8.2232      2.00000
     17      -4.8233      2.00000
     18      -4.5661      2.00000
     19      -4.3968      2.00000
     20      -3.5534      2.00000
     21       0.9287      0.00000
     22       1.1111      0.00000
     23       2.0184      0.00000
     24       2.2176      0.00000
     25       2.5725      0.00000
     26       2.9458      0.00000
     27       3.2678      0.00000
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 k-point     7 :       0.3158    0.0000    0.0000
  band No.  band energies     occupation 
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     25       2.8473      0.00000
     26       3.1482      0.00000
     27       3.4092      0.00000
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 k-point     8 :       0.3684    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7930      2.00000
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     22       1.6710      0.00000
     23       2.6396      0.00000
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     25       3.0770      0.00000
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     27       3.2226      0.00000
     28       3.6421      0.00000

 k-point     9 :       0.4211    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5142      2.00000
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     17      -5.0664      2.00000
     18      -4.9611      2.00000
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     20      -3.9894      2.00000
     21       1.6999      0.00000
     22       2.0227      0.00000
     23       2.7085      0.00000
     24       3.0280      0.00000
     25       3.0851      0.00000
     26       3.2796      0.00000
     27       3.3204      0.00000
     28       3.5015      0.00000

 k-point    10 :       0.4737    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2008      2.00000
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     10     -11.5372      2.00000
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     15      -9.0023      2.00000
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     17      -5.1078      2.00000
     18      -5.0689      2.00000
     19      -4.2765      2.00000
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     21       2.0232      0.00000
     22       2.3599      0.00000
     23       2.4185      0.00000
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     25       3.1107      0.00000
     26       3.2310      0.00000
     27       3.4681      0.00000
     28       3.6685      0.00000

 k-point    11 :       0.0000    0.0526    0.0000
  band No.  band energies     occupation 
      1     -25.7012      2.00000
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     10     -12.2917      2.00000
     11     -11.0153      2.00000
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     14      -9.2990      2.00000
     15      -8.5173      2.00000
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     17      -5.1153      2.00000
     18      -4.0513      2.00000
     19      -3.7338      2.00000
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     21       0.4947      0.00000
     22       0.5683      0.00000
     23       1.3950      0.00000
     24       1.6132      0.00000
     25       1.9743      0.00000
     26       2.4049      0.00000
     27       2.4880      0.00000
     28       2.6316      0.00000

 k-point    12 :       0.0526    0.0526    0.0000
  band No.  band energies     occupation 
      1     -25.6822      2.00000
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     10     -12.1959      2.00000
     11     -11.0012      2.00000
     12     -10.8727      2.00000
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     14      -9.3328      2.00000
     15      -8.5527      2.00000
     16      -7.7151      2.00000
     17      -5.1057      2.00000
     18      -4.0685      2.00000
     19      -3.7670      2.00000
     20      -3.1983      2.00000
     21       0.5107      0.00000
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     23       1.4207      0.00000
     24       1.6380      0.00000
     25       1.9985      0.00000
     26       2.4269      0.00000
     27       2.5425      0.00000
     28       2.6838      0.00000

 k-point    13 :       0.1053    0.0526    0.0000
  band No.  band energies     occupation 
      1     -25.6252      2.00000
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     10     -11.9375      2.00000
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     14      -9.4301      2.00000
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     18      -4.1242      2.00000
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     21       0.5601      0.00000
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     23       1.4980      0.00000
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     25       2.0710      0.00000
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     27       2.6992      0.00000
     28       2.8193      0.00000

 k-point    14 :       0.1579    0.0526    0.0000
  band No.  band energies     occupation 
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     10     -11.5796      2.00000
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     14      -9.5775      2.00000
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     18      -4.2266      2.00000
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     23       1.6268      0.00000
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     25       2.1924      0.00000
     26       2.6071      0.00000
     27       2.9342      0.00000
     28       2.9804      0.00000

 k-point    15 :       0.2105    0.0526    0.0000
  band No.  band energies     occupation 
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     26       2.7666      0.00000
     27       3.1325      0.00000
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 k-point    16 :       0.2632    0.0526    0.0000
  band No.  band energies     occupation 
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     18      -4.5685      2.00000
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     27       3.2676      0.00000
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 k-point    17 :       0.3158    0.0526    0.0000
  band No.  band energies     occupation 
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     21       1.1593      0.00000
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     26       3.1420      0.00000
     27       3.3640      0.00000
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 k-point    18 :       0.3684    0.0526    0.0000
  band No.  band energies     occupation 
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     21       1.4186      0.00000
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     25       3.0324      0.00000
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     27       3.2925      0.00000
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 k-point    19 :       0.4211    0.0526    0.0000
  band No.  band energies     occupation 
      1     -24.4994      2.00000
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     17      -5.0667      2.00000
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     21       1.7154      0.00000
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     25       3.1092      0.00000
     26       3.2985      0.00000
     27       3.3169      0.00000
     28       3.5587      0.00000

 k-point    20 :       0.4737    0.0526    0.0000
  band No.  band energies     occupation 
      1     -24.1861      2.00000
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     14      -9.0745      2.00000
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     17      -5.1087      2.00000
     18      -5.0707      2.00000
     19      -4.3029      2.00000
     20      -4.1586      2.00000
     21       2.0381      0.00000
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     23       2.4216      0.00000
     24       2.8542      0.00000
     25       3.1232      0.00000
     26       3.2476      0.00000
     27       3.4888      0.00000
     28       3.6905      0.00000

 k-point    21 :      -0.4737    0.0526    0.0000
  band No.  band energies     occupation 
      1     -24.1861      2.00000
      2     -23.8396      2.00000
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     11     -10.9277      2.00000
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     13      -9.2071      2.00000
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     15      -8.9951      2.00000
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     17      -5.1089      2.00000
     18      -5.0706      2.00000
     19      -4.3033      2.00000
     20      -4.1582      2.00000
     21       2.0381      0.00000
     22       2.3717      0.00000
     23       2.4216      0.00000
     24       2.8542      0.00000
     25       3.1234      0.00000
     26       3.2474      0.00000
     27       3.4888      0.00000
     28       3.6905      0.00000

 k-point    22 :      -0.4211    0.0526    0.0000
  band No.  band energies     occupation 
      1     -24.4994      2.00000
      2     -23.4617      2.00000
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     10     -11.2257      2.00000
     11     -11.0000      2.00000
     12     -10.5614      2.00000
     13      -9.3724      2.00000
     14      -9.2804      2.00000
     15      -8.9936      2.00000
     16      -8.7756      2.00000
     17      -5.0669      2.00000
     18      -4.9637      2.00000
     19      -4.4480      2.00000
     20      -4.0126      2.00000
     21       1.7153      0.00000
     22       2.0277      0.00000
     23       2.7061      0.00000
     24       3.0490      0.00000
     25       3.1094      0.00000
     26       3.2986      0.00000
     27       3.3170      0.00000
     28       3.5548      0.00000

 k-point    23 :      -0.3684    0.0526    0.0000
  band No.  band energies     occupation 
      1     -24.7781      2.00000
      2     -23.0549      2.00000
      3     -20.9018      2.00000
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     10     -10.9652      2.00000
     11     -10.9252      2.00000
     12     -10.4199      2.00000
     13      -9.5563      2.00000
     14      -9.4337      2.00000
     15      -9.1311      2.00000
     16      -8.5709      2.00000
     17      -4.9475      2.00000
     18      -4.8044      2.00000
     19      -4.5907      2.00000
     20      -3.8645      2.00000
     21       1.4185      0.00000
     22       1.6775      0.00000
     23       2.6608      0.00000
     24       2.8347      0.00000
     25       3.0319      0.00000
     26       3.1842      0.00000
     27       3.2930      0.00000
     28       3.6623      0.00000

 k-point    24 :      -0.3158    0.0526    0.0000
  band No.  band energies     occupation 
      1     -25.0212      2.00000
      2     -22.6230      2.00000
      3     -21.0542      2.00000
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     10     -10.8058      2.00000
     11     -10.7965      2.00000
     12     -10.3431      2.00000
     13      -9.8181      2.00000
     14      -9.3670      2.00000
     15      -9.3579      2.00000
     16      -8.3866      2.00000
     17      -4.7702      2.00000
     18      -4.7259      2.00000
     19      -4.6110      2.00000
     20      -3.7158      2.00000
     21       1.1592      0.00000
     22       1.3743      0.00000
     23       2.3243      0.00000
     24       2.5158      0.00000
     25       2.8594      0.00000
     26       3.1416      0.00000
     27       3.3635      0.00000
     28       3.5517      0.00000

 k-point    25 :      -0.2632    0.0526    0.0000
  band No.  band energies     occupation 
      1     -25.2279      2.00000
      2     -22.1719      2.00000
      3     -21.1938      2.00000
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     10     -10.8730      2.00000
     11     -10.7729      2.00000
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     13      -9.9039      2.00000
     14      -9.6635      2.00000
     15      -9.1904      2.00000
     16      -8.2177      2.00000
     17      -4.8467      2.00000
     18      -4.5686      2.00000
     19      -4.4021      2.00000
     20      -3.5720      2.00000
     21       0.9433      0.00000
     22       1.1204      0.00000
     23       2.0399      0.00000
     24       2.2392      0.00000
     25       2.5857      0.00000
     26       2.9646      0.00000
     27       3.2672      0.00000
     28       3.4303      0.00000

 k-point    26 :      -0.2105    0.0526    0.0000
  band No.  band energies     occupation 
      1     -25.3978      2.00000
      2     -21.7113      2.00000
      3     -21.3143      2.00000
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      5     -16.5612      2.00000
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      8     -12.9693      2.00000
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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 k-point    29 :      -0.0526    0.0526    0.0000
  band No.  band energies     occupation 
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 k-point    30 :       0.0000    0.1053    0.0000
  band No.  band energies     occupation 
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 k-point    31 :       0.0526    0.1053    0.0000
  band No.  band energies     occupation 
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 k-point    32 :       0.1053    0.1053    0.0000
  band No.  band energies     occupation 
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 k-point    33 :       0.1579    0.1053    0.0000
  band No.  band energies     occupation 
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 k-point    34 :       0.2105    0.1053    0.0000
  band No.  band energies     occupation 
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 k-point    35 :       0.2632    0.1053    0.0000
  band No.  band energies     occupation 
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 k-point    36 :       0.3158    0.1053    0.0000
  band No.  band energies     occupation 
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 k-point    37 :       0.3684    0.1053    0.0000
  band No.  band energies     occupation 
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 k-point    38 :       0.4211    0.1053    0.0000
  band No.  band energies     occupation 
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 k-point    39 :       0.4737    0.1053    0.0000
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 k-point    40 :      -0.4737    0.1053    0.0000
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 k-point    41 :      -0.4211    0.1053    0.0000
  band No.  band energies     occupation 
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 k-point    42 :      -0.3684    0.1053    0.0000
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 k-point    43 :      -0.3158    0.1053    0.0000
  band No.  band energies     occupation 
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 k-point    44 :      -0.2632    0.1053    0.0000
  band No.  band energies     occupation 
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 k-point    45 :      -0.2105    0.1053    0.0000
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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 k-point    48 :      -0.0526    0.1053    0.0000
  band No.  band energies     occupation 
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 k-point    49 :       0.0000    0.1579    0.0000
  band No.  band energies     occupation 
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 k-point    50 :       0.0526    0.1579    0.0000
  band No.  band energies     occupation 
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 k-point    51 :       0.1053    0.1579    0.0000
  band No.  band energies     occupation 
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 k-point    52 :       0.1579    0.1579    0.0000
  band No.  band energies     occupation 
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 k-point    53 :       0.2105    0.1579    0.0000
  band No.  band energies     occupation 
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 k-point    54 :       0.2632    0.1579    0.0000
  band No.  band energies     occupation 
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 k-point    55 :       0.3158    0.1579    0.0000
  band No.  band energies     occupation 
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 k-point    56 :       0.3684    0.1579    0.0000
  band No.  band energies     occupation 
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 k-point    57 :       0.4211    0.1579    0.0000
  band No.  band energies     occupation 
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 k-point    58 :       0.4737    0.1579    0.0000
  band No.  band energies     occupation 
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 k-point    59 :      -0.4737    0.1579    0.0000
  band No.  band energies     occupation 
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 k-point    60 :      -0.4211    0.1579    0.0000
  band No.  band energies     occupation 
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 k-point    61 :      -0.3684    0.1579    0.0000
  band No.  band energies     occupation 
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 k-point    62 :      -0.3158    0.1579    0.0000
  band No.  band energies     occupation 
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 k-point    63 :      -0.2632    0.1579    0.0000
  band No.  band energies     occupation 
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 k-point    64 :      -0.2105    0.1579    0.0000
  band No.  band energies     occupation 
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 k-point    65 :      -0.1579    0.1579    0.0000
  band No.  band energies     occupation 
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 k-point    66 :      -0.1053    0.1579    0.0000
  band No.  band energies     occupation 
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 k-point    67 :      -0.0526    0.1579    0.0000
  band No.  band energies     occupation 
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     25       2.1232      0.00000
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     27       2.6462      0.00000
     28       2.6477      0.00000

 k-point    68 :       0.0000    0.2105    0.0000
  band No.  band energies     occupation 
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     25       2.2056      0.00000
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     27       2.7145      0.00000
     28       2.7170      0.00000

 k-point    69 :       0.0526    0.2105    0.0000
  band No.  band energies     occupation 
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     28       2.7445      0.00000

 k-point    70 :       0.1053    0.2105    0.0000
  band No.  band energies     occupation 
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 k-point    71 :       0.1579    0.2105    0.0000
  band No.  band energies     occupation 
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 k-point    72 :       0.2105    0.2105    0.0000
  band No.  band energies     occupation 
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 k-point    73 :       0.2632    0.2105    0.0000
  band No.  band energies     occupation 
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 k-point    74 :       0.3158    0.2105    0.0000
  band No.  band energies     occupation 
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 k-point    75 :       0.3684    0.2105    0.0000
  band No.  band energies     occupation 
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 k-point    76 :       0.4211    0.2105    0.0000
  band No.  band energies     occupation 
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 k-point    77 :       0.4737    0.2105    0.0000
  band No.  band energies     occupation 
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 k-point    78 :      -0.4737    0.2105    0.0000
  band No.  band energies     occupation 
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     27       3.7812      0.00000
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 k-point    79 :      -0.4211    0.2105    0.0000
  band No.  band energies     occupation 
      1     -24.2782      2.00000
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     17      -5.0998      2.00000
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     27       3.5794      0.00000
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 k-point    80 :      -0.3684    0.2105    0.0000
  band No.  band energies     occupation 
      1     -24.5552      2.00000
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     11     -10.8020      2.00000
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     14      -9.3005      2.00000
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     17      -4.9741      2.00000
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     21       1.6585      0.00000
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     25       3.1838      0.00000
     26       3.2999      0.00000
     27       3.6317      0.00000
     28       3.7085      0.00000

 k-point    81 :      -0.3158    0.2105    0.0000
  band No.  band energies     occupation 
      1     -24.7970      2.00000
      2     -22.4160      2.00000
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     11     -10.9455      2.00000
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     17      -5.0367      2.00000
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     20      -3.9916      2.00000
     21       1.3963      0.00000
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     23       2.6402      0.00000
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     25       3.0042      0.00000
     26       3.0250      0.00000
     27       3.5226      0.00000
     28       3.6074      0.00000

 k-point    82 :      -0.2632    0.2105    0.0000
  band No.  band energies     occupation 
      1     -25.0026      2.00000
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      3     -21.9694      2.00000
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     10     -11.4030      2.00000
     11     -11.2982      2.00000
     12      -9.8634      2.00000
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     17      -5.1253      2.00000
     18      -4.6120      2.00000
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     21       1.1751      0.00000
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     25       2.7536      0.00000
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     27       3.2768      0.00000
     28       3.3497      0.00000

 k-point    83 :      -0.2105    0.2105    0.0000
  band No.  band energies     occupation 
      1     -25.1716      2.00000
      2     -22.3167      2.00000
      3     -21.5141      2.00000
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     10     -11.6967      2.00000
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     28       3.1873      0.00000

 k-point    84 :      -0.1579    0.2105    0.0000
  band No.  band energies     occupation 
      1     -25.3035      2.00000
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     11     -11.0782      2.00000
     12      -9.8964      2.00000
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     17      -5.2326      2.00000
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     21       0.8650      0.00000
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     23       1.9503      0.00000
     24       2.1608      0.00000
     25       2.4004      0.00000
     26       2.9083      0.00000
     27       2.9220      0.00000
     28       3.0230      0.00000

 k-point    85 :      -0.1053    0.2105    0.0000
  band No.  band energies     occupation 
      1     -25.3979      2.00000
      2     -22.5154      2.00000
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     15      -9.0243      2.00000
     16      -7.7062      2.00000
     17      -5.2548      2.00000
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     20      -3.4654      2.00000
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     22       0.8384      0.00000
     23       1.8226      0.00000
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     25       2.2922      0.00000
     26       2.7851      0.00000
     27       2.8098      0.00000
     28       2.8463      0.00000

 k-point    86 :      -0.0526    0.2105    0.0000
  band No.  band energies     occupation 
      1     -25.4547      2.00000
      2     -22.5656      2.00000
      3     -20.3550      2.00000
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     10     -12.4728      2.00000
     11     -10.9599      2.00000
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     13      -9.8505      2.00000
     14      -9.1078      2.00000
     15      -8.9894      2.00000
     16      -7.6432      2.00000
     17      -5.2636      2.00000
     18      -4.1544      2.00000
     19      -3.9453      2.00000
     20      -3.4058      2.00000
     21       0.7211      0.00000
     22       0.7791      0.00000
     23       1.7460      0.00000
     24       1.9600      0.00000
     25       2.2272      0.00000
     26       2.6806      0.00000
     27       2.7390      0.00000
     28       2.7444      0.00000

 k-point    87 :       0.0000    0.2632    0.0000
  band No.  band energies     occupation 
      1     -25.3380      2.00000
      2     -22.9438      2.00000
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     10     -12.3579      2.00000
     11     -10.9843      2.00000
     12      -9.9608      2.00000
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     14      -9.1855      2.00000
     15      -8.9543      2.00000
     16      -7.6217      2.00000
     17      -5.3026      2.00000
     18      -4.1889      2.00000
     19      -4.0351      2.00000
     20      -3.5014      2.00000
     21       0.8394      0.00000
     22       0.8861      0.00000
     23       1.9159      0.00000
     24       2.1291      0.00000
     25       2.3414      0.00000
     26       2.7077      0.00000
     27       2.8445      0.00000
     28       2.9034      0.00000

 k-point    88 :       0.0526    0.2632    0.0000
  band No.  band energies     occupation 
      1     -25.3192      2.00000
      2     -22.9265      2.00000
      3     -20.2513      2.00000
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      8     -13.4255      2.00000
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     10     -12.3082      2.00000
     11     -11.0093      2.00000
     12      -9.9043      2.00000
     13      -9.8559      2.00000
     14      -9.1880      2.00000
     15      -8.9730      2.00000
     16      -7.6380      2.00000
     17      -5.3044      2.00000
     18      -4.2038      2.00000
     19      -4.0656      2.00000
     20      -3.5230      2.00000
     21       0.8572      0.00000
     22       0.9053      0.00000
     23       1.9413      0.00000
     24       2.1542      0.00000
     25       2.3622      0.00000
     26       2.7520      0.00000
     27       2.8663      0.00000
     28       2.9277      0.00000

 k-point    89 :       0.1053    0.2632    0.0000
  band No.  band energies     occupation 
      1     -25.2626      2.00000
      2     -22.8749      2.00000
      3     -20.5534      2.00000
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      9     -13.1978      2.00000
     10     -12.1820      2.00000
     11     -11.0890      2.00000
     12      -9.8641      2.00000
     13      -9.7577      2.00000
     14      -9.1932      2.00000
     15      -9.0243      2.00000
     16      -7.6911      2.00000
     17      -5.3068      2.00000
     18      -4.2508      2.00000
     19      -4.1533      2.00000
     20      -3.5862      2.00000
     21       0.9118      0.00000
     22       0.9626      0.00000
     23       2.0174      0.00000
     24       2.2298      0.00000
     25       2.4240      0.00000
     26       2.8715      0.00000
     27       2.9273      0.00000
     28       3.0071      0.00000

 k-point    90 :       0.1579    0.2632    0.0000
  band No.  band energies     occupation 
      1     -25.1685      2.00000
      2     -22.7893      2.00000
      3     -20.9553      2.00000
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      9     -12.8631      2.00000
     10     -11.9979      2.00000
     11     -11.2309      2.00000
     12      -9.8585      2.00000
     13      -9.5872      2.00000
     14      -9.1977      2.00000
     15      -9.0828      2.00000
     16      -7.7894      2.00000
     17      -5.3017      2.00000
     18      -4.3360      2.00000
     19      -4.2881      2.00000
     20      -3.6866      2.00000
     21       1.0058      0.00000
     22       1.0581      0.00000
     23       2.1440      0.00000
     24       2.3559      0.00000
     25       2.5258      0.00000
     26       3.0115      0.00000
     27       3.0215      0.00000
     28       3.1282      0.00000

 k-point    91 :       0.2105    0.2632    0.0000
  band No.  band energies     occupation 
      1     -25.0370      2.00000
      2     -22.6702      2.00000
      3     -21.3982      2.00000
      4     -19.9132      2.00000
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      8     -12.9632      2.00000
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     10     -11.7421      2.00000
     11     -11.4316      2.00000
     12      -9.8270      2.00000
     13      -9.5193      2.00000
     14      -9.2037      2.00000
     15      -9.0635      2.00000
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     17      -5.2804      2.00000
     18      -4.4705      2.00000
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     20      -3.8171      2.00000
     21       1.1420      0.00000
     22       1.1930      0.00000
     23       2.3208      0.00000
     24       2.5326      0.00000
     25       2.6680      0.00000
     26       3.1167      0.00000
     27       3.1192      0.00000
     28       3.2885      0.00000

 k-point    92 :       0.2632    0.2632    0.0000
  band No.  band energies     occupation 
      1     -24.8685      2.00000
      2     -22.5185      2.00000
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      8     -12.6933      2.00000
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     10     -11.6659      2.00000
     11     -11.4052      2.00000
     12      -9.7730      2.00000
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     14      -9.2193      2.00000
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     17      -5.2373      2.00000
     18      -4.6522      2.00000
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     20      -3.9692      2.00000
     21       1.3219      0.00000
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     23       2.5476      0.00000
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     25       2.8560      0.00000
     26       3.0807      0.00000
     27       3.2819      0.00000
     28       3.4918      0.00000

 k-point    93 :       0.3158    0.2632    0.0000
  band No.  band energies     occupation 
      1     -24.6636      2.00000
      2     -22.3353      2.00000
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     10     -11.8340      2.00000
     11     -11.0394      2.00000
     12      -9.7384      2.00000
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     17      -5.1701      2.00000
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     20      -4.1348      2.00000
     21       1.5450      0.00000
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     23       2.8245      0.00000
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     25       3.0642      0.00000
     26       3.0961      0.00000
     27       3.4955      0.00000
     28       3.7379      0.00000

 k-point    94 :       0.3684    0.2632    0.0000
  band No.  band energies     occupation 
      1     -24.4226      2.00000
      2     -22.7191      2.00000
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     17      -5.0779      2.00000
     18      -5.0075      2.00000
     19      -4.9771      2.00000
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     21       1.8076      0.00000
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     25       3.3754      0.00000
     26       3.3770      0.00000
     27       3.6141      0.00000
     28       3.8555      0.00000

 k-point    95 :       0.4211    0.2632    0.0000
  band No.  band energies     occupation 
      1     -24.1466      2.00000
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     21       2.1026      0.00000
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     25       3.5062      0.00000
     26       3.5328      0.00000
     27       3.7605      0.00000
     28       3.7620      0.00000

 k-point    96 :       0.4737    0.2632    0.0000
  band No.  band energies     occupation 
      1     -23.8366      2.00000
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     17      -5.2017      2.00000
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     21       2.4171      0.00000
     22       2.5367      0.00000
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     25       3.4019      0.00000
     26       3.6157      0.00000
     27       3.9286      0.00000
     28       4.1303      0.00000

 k-point    97 :      -0.4737    0.2632    0.0000
  band No.  band energies     occupation 
      1     -23.8366      2.00000
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     11     -10.7770      2.00000
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     17      -5.1999      2.00000
     18      -5.1937      2.00000
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     21       2.4170      0.00000
     22       2.5365      0.00000
     23       2.7034      0.00000
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     25       3.4021      0.00000
     26       3.6156      0.00000
     27       3.9282      0.00000
     28       4.1298      0.00000

 k-point    98 :      -0.4211    0.2632    0.0000
  band No.  band energies     occupation 
      1     -24.1466      2.00000
      2     -23.1205      2.00000
      3     -21.8819      2.00000
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     10     -11.2372      2.00000
     11     -10.7725      2.00000
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     15      -8.8703      2.00000
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     17      -5.1335      2.00000
     18      -5.1159      2.00000
     19      -4.9610      2.00000
     20      -4.4820      2.00000
     21       2.1024      0.00000
     22       2.1821      0.00000
     23       2.8237      0.00000
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     25       3.5064      0.00000
     26       3.5328      0.00000
     27       3.7604      0.00000
     28       3.7617      0.00000

 k-point    99 :      -0.3684    0.2632    0.0000
  band No.  band energies     occupation 
      1     -24.4226      2.00000
      2     -22.7191      2.00000
      3     -22.1223      2.00000
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     10     -11.6529      2.00000
     11     -10.7800      2.00000
     12      -9.7745      2.00000
     13      -9.7661      2.00000
     14      -9.2500      2.00000
     15      -8.7974      2.00000
     16      -8.5564      2.00000
     17      -5.0792      2.00000
     18      -5.0054      2.00000
     19      -4.9791      2.00000
     20      -4.3065      2.00000
     21       1.8073      0.00000
     22       1.8657      0.00000
     23       2.8570      0.00000
     24       3.1494      0.00000
     25       3.3751      0.00000
     26       3.3770      0.00000
     27       3.6147      0.00000
     28       3.8560      0.00000

 k-point   100 :      -0.3158    0.2632    0.0000
  band No.  band energies     occupation 
      1     -24.6636      2.00000
      2     -22.3353      2.00000
      3     -22.2936      2.00000
      4     -20.4306      2.00000
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     10     -11.8338      2.00000
     11     -11.0383      2.00000
     12      -9.7379      2.00000
     13      -9.7239      2.00000
     14      -9.2482      2.00000
     15      -8.8293      2.00000
     16      -8.3447      2.00000
     17      -5.1714      2.00000
     18      -4.8373      2.00000
     19      -4.8037      2.00000
     20      -4.1338      2.00000
     21       1.5447      0.00000
     22       1.5943      0.00000
     23       2.8244      0.00000
     24       2.9344      0.00000
     25       3.0643      0.00000
     26       3.0959      0.00000
     27       3.4957      0.00000
     28       3.7369      0.00000

 k-point   101 :      -0.2632    0.2632    0.0000
  band No.  band energies     occupation 
      1     -24.8685      2.00000
      2     -22.5185      2.00000
      3     -21.8500      2.00000
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      5     -17.0236      2.00000
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      7     -14.7214      2.00000
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      9     -12.1941      2.00000
     10     -11.6661      2.00000
     11     -11.4034      2.00000
     12      -9.7711      2.00000
     13      -9.6088      2.00000
     14      -9.2203      2.00000
     15      -8.9401      2.00000
     16      -8.1286      2.00000
     17      -5.2386      2.00000
     18      -4.6509      2.00000
     19      -4.6191      2.00000
     20      -3.9684      2.00000
     21       1.3216      0.00000
     22       1.3705      0.00000
     23       2.5476      0.00000
     24       2.7581      0.00000
     25       2.8559      0.00000
     26       3.0803      0.00000
     27       3.2821      0.00000
     28       3.4918      0.00000

 k-point   102 :      -0.2105    0.2632    0.0000
  band No.  band energies     occupation 
      1     -25.0370      2.00000
      2     -22.6702      2.00000
      3     -21.3982      2.00000
      4     -19.9132      2.00000
      5     -17.0300      2.00000
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      7     -14.3455      2.00000
      8     -12.9634      2.00000
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     10     -11.7399      2.00000
     11     -11.4320      2.00000
     12      -9.8252      2.00000
     13      -9.5201      2.00000
     14      -9.2047      2.00000
     15      -9.0632      2.00000
     16      -7.9374      2.00000
     17      -5.2816      2.00000
     18      -4.4702      2.00000
     19      -4.4491      2.00000
     20      -3.8164      2.00000
     21       1.1417      0.00000
     22       1.1930      0.00000
     23       2.3207      0.00000
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     25       2.6679      0.00000
     26       3.1163      0.00000
     27       3.1197      0.00000
     28       3.2874      0.00000

 k-point   103 :      -0.1579    0.2632    0.0000
  band No.  band energies     occupation 
      1     -25.1685      2.00000
      2     -22.7893      2.00000
      3     -20.9553      2.00000
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      5     -16.9725      2.00000
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      7     -13.9838      2.00000
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      9     -12.8638      2.00000
     10     -11.9957      2.00000
     11     -11.2313      2.00000
     12      -9.8568      2.00000
     13      -9.5884      2.00000
     14      -9.1987      2.00000
     15      -9.0821      2.00000
     16      -7.7897      2.00000
     17      -5.3027      2.00000
     18      -4.3365      2.00000
     19      -4.2874      2.00000
     20      -3.6860      2.00000
     21       1.0056      0.00000
     22       1.0581      0.00000
     23       2.1439      0.00000
     24       2.3559      0.00000
     25       2.5257      0.00000
     26       3.0120      0.00000
     27       3.0214      0.00000
     28       3.1416      0.00000

 k-point   104 :      -0.1053    0.2632    0.0000
  band No.  band energies     occupation 
      1     -25.2626      2.00000
      2     -22.8749      2.00000
      3     -20.5534      2.00000
      4     -19.5949      2.00000
      5     -16.8736      2.00000
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      7     -13.6620      2.00000
      8     -13.3346      2.00000
      9     -13.1982      2.00000
     10     -12.1800      2.00000
     11     -11.0895      2.00000
     12      -9.8627      2.00000
     13      -9.7587      2.00000
     14      -9.1940      2.00000
     15      -9.0237      2.00000
     16      -7.6913      2.00000
     17      -5.3075      2.00000
     18      -4.2512      2.00000
     19      -4.1529      2.00000
     20      -3.5858      2.00000
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     22       0.9626      0.00000
     23       2.0174      0.00000
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     25       2.4239      0.00000
     26       2.8717      0.00000
     27       2.9276      0.00000
     28       3.0017      0.00000

 k-point   105 :      -0.0526    0.2632    0.0000
  band No.  band energies     occupation 
      1     -25.3192      2.00000
      2     -22.9265      2.00000
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     10     -12.3069      2.00000
     11     -11.0096      2.00000
     12      -9.9048      2.00000
     13      -9.8551      2.00000
     14      -9.1884      2.00000
     15      -8.9727      2.00000
     16      -7.6381      2.00000
     17      -5.3047      2.00000
     18      -4.2039      2.00000
     19      -4.0654      2.00000
     20      -3.5228      2.00000
     21       0.8572      0.00000
     22       0.9053      0.00000
     23       1.9412      0.00000
     24       2.1542      0.00000
     25       2.3621      0.00000
     26       2.7521      0.00000
     27       2.8664      0.00000
     28       2.9275      0.00000

 k-point   106 :       0.0000    0.3158    0.0000
  band No.  band energies     occupation 
      1     -25.1734      2.00000
      2     -23.2943      2.00000
      3     -20.0141      2.00000
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      9     -12.9631      2.00000
     10     -12.0890      2.00000
     11     -11.0731      2.00000
     12      -9.9117      2.00000
     13      -9.7557      2.00000
     14      -9.3779      2.00000
     15      -8.7943      2.00000
     16      -7.6471      2.00000
     17      -5.3046      2.00000
     18      -4.2699      2.00000
     19      -4.1524      2.00000
     20      -3.6327      2.00000
     21       1.0113      0.00000
     22       1.0573      0.00000
     23       2.1545      0.00000
     24       2.3662      0.00000
     25       2.5081      0.00000
     26       2.7717      0.00000
     27       2.9876      0.00000
     28       3.1409      0.00000

 k-point   107 :       0.0526    0.3158    0.0000
  band No.  band energies     occupation 
      1     -25.1546      2.00000
      2     -23.2767      2.00000
      3     -20.1290      2.00000
      4     -19.4201      2.00000
      5     -16.9639      2.00000
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      7     -13.6255      2.00000
      8     -13.6081      2.00000
      9     -13.0590      2.00000
     10     -12.0418      2.00000
     11     -11.1147      2.00000
     12      -9.9078      2.00000
     13      -9.7096      2.00000
     14      -9.3719      2.00000
     15      -8.8040      2.00000
     16      -7.6589      2.00000
     17      -5.3110      2.00000
     18      -4.2868      2.00000
     19      -4.1800      2.00000
     20      -3.6554      2.00000
     21       1.0298      0.00000
     22       1.0760      0.00000
     23       2.1797      0.00000
     24       2.3916      0.00000
     25       2.5283      0.00000
     26       2.8095      0.00000
     27       3.0052      0.00000
     28       3.1390      0.00000

 k-point   108 :       0.1053    0.3158    0.0000
  band No.  band energies     occupation 
      1     -25.0983      2.00000
      2     -23.2240      2.00000
      3     -20.4258      2.00000
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      6     -16.6557      2.00000
      7     -13.5161      2.00000
      8     -13.3551      2.00000
      9     -13.3004      2.00000
     10     -11.9292      2.00000
     11     -11.2377      2.00000
     12      -9.8909      2.00000
     13      -9.5947      2.00000
     14      -9.3550      2.00000
     15      -8.8283      2.00000
     16      -7.7002      2.00000
     17      -5.3265      2.00000
     18      -4.3415      2.00000
     19      -4.2567      2.00000
     20      -3.7214      2.00000
     21       1.0863      0.00000
     22       1.1319      0.00000
     23       2.2550      0.00000
     24       2.4676      0.00000
     25       2.5880      0.00000
     26       2.9098      0.00000
     27       3.0378      0.00000
     28       3.1563      0.00000

 k-point   109 :       0.1579    0.3158    0.0000
  band No.  band energies     occupation 
      1     -25.0045      2.00000
      2     -23.1365      2.00000
      3     -20.8218      2.00000
      4     -19.7398      2.00000
      5     -16.9690      2.00000
      6     -16.2479      2.00000
      7     -13.6240      2.00000
      8     -13.3308      2.00000
      9     -12.9865      2.00000
     10     -11.7809      2.00000
     11     -11.4334      2.00000
     12      -9.8543      2.00000
     13      -9.4723      2.00000
     14      -9.3293      2.00000
     15      -8.8476      2.00000
     16      -7.7837      2.00000
     17      -5.3416      2.00000
     18      -4.4463      2.00000
     19      -4.3641      2.00000
     20      -3.8256      2.00000
     21       1.1830      0.00000
     22       1.2243      0.00000
     23       2.3798      0.00000
     24       2.5944      0.00000
     25       2.6841      0.00000
     26       3.0263      0.00000
     27       3.0507      0.00000
     28       3.2493      0.00000

 k-point   110 :       0.2105    0.3158    0.0000
  band No.  band energies     occupation 
      1     -24.8736      2.00000
      2     -23.0146      2.00000
      3     -21.2593      2.00000
      4     -20.0004      2.00000
      5     -16.9435      2.00000
      6     -15.8064      2.00000
      7     -13.9858      2.00000
      8     -13.0703      2.00000
      9     -12.5606      2.00000
     10     -11.6826      2.00000
     11     -11.5965      2.00000
     12      -9.7975      2.00000
     13      -9.4238      2.00000
     14      -9.2991      2.00000
     15      -8.8245      2.00000
     16      -7.9195      2.00000
     17      -5.3455      2.00000
     18      -4.5993      2.00000
     19      -4.4938      2.00000
     20      -3.9602      2.00000
     21       1.3222      0.00000
     22       1.3536      0.00000
     23       2.5524      0.00000
     24       2.7712      0.00000
     25       2.8116      0.00000
     26       3.0739      0.00000
     27       3.1002      0.00000
     28       3.4077      0.00000

 k-point   111 :       0.2632    0.3158    0.0000
  band No.  band energies     occupation 
      1     -24.7058      2.00000
      2     -22.8590      2.00000
      3     -21.7064      2.00000
      4     -20.3049      2.00000
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      6     -15.3692      2.00000
      7     -14.3627      2.00000
      8     -12.7562      2.00000
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     10     -11.9458      2.00000
     11     -11.3612      2.00000
     12      -9.7300      2.00000
     13      -9.4812      2.00000
     14      -9.2710      2.00000
     15      -8.7598      2.00000
     16      -8.1078      2.00000
     17      -5.3304      2.00000
     18      -4.7756      2.00000
     19      -4.6526      2.00000
     20      -4.1164      2.00000
     21       1.5046      0.00000
     22       1.5228      0.00000
     23       2.7700      0.00000
     24       2.9693      0.00000
     25       2.9775      0.00000
     26       3.0369      0.00000
     27       3.2342      0.00000
     28       3.6141      0.00000

 k-point   112 :       0.3158    0.3158    0.0000
  band No.  band energies     occupation 
      1     -24.5017      2.00000
      2     -22.6706      2.00000
      3     -22.1460      2.00000
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      6     -14.9535      2.00000
      7     -14.7393      2.00000
      8     -12.5730      2.00000
      9     -12.0317      2.00000
     10     -11.7542      2.00000
     11     -11.0682      2.00000
     12      -9.6800      2.00000
     13      -9.5939      2.00000
     14      -9.2471      2.00000
     15      -8.7158      2.00000
     16      -8.3338      2.00000
     17      -5.2910      2.00000
     18      -4.9512      2.00000
     19      -4.8330      2.00000
     20      -4.2866      2.00000
     21       1.7289      0.00000
     22       1.7366      0.00000
     23       2.8979      0.00000
     24       3.0294      0.00000
     25       3.2032      0.00000
     26       3.2876      0.00000
     27       3.4429      0.00000
     28       3.8458      0.00000

 k-point   113 :       0.3684    0.3158    0.0000
  band No.  band energies     occupation 
      1     -24.2619      2.00000
      2     -22.5682      2.00000
      3     -22.4508      2.00000
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      8     -12.7908      2.00000
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     10     -11.4417      2.00000
     11     -10.7782      2.00000
     12      -9.7126      2.00000
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     14      -9.2097      2.00000
     15      -8.7448      2.00000
     16      -8.5639      2.00000
     17      -5.2227      2.00000
     18      -5.1049      2.00000
     19      -5.0116      2.00000
     20      -4.4655      2.00000
     21       1.9908      0.00000
     22       1.9980      0.00000
     23       2.8606      0.00000
     24       3.3174      0.00000
     25       3.4737      0.00000
     26       3.6151      0.00000
     27       3.6672      0.00000
     28       3.9421      0.00000

 k-point   114 :       0.4211    0.3158    0.0000
  band No.  band energies     occupation 
      1     -23.9872      2.00000
      2     -22.9668      2.00000
      3     -22.2014      2.00000
      4     -21.3042      2.00000
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      8     -13.1196      2.00000
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     10     -11.1730      2.00000
     11     -10.6488      2.00000
     12      -9.9039      2.00000
     13      -9.6070      2.00000
     14      -9.1337      2.00000
     15      -8.8698      2.00000
     16      -8.7572      2.00000
     17      -5.2168      2.00000
     18      -5.1584      2.00000
     19      -5.1212      2.00000
     20      -4.6479      2.00000
     21       2.2837      0.00000
     22       2.3047      0.00000
     23       2.9053      0.00000
     24       3.3394      0.00000
     25       3.6457      0.00000
     26       3.7276      0.00000
     27       3.9167      0.00000
     28       3.9835      0.00000

 k-point   115 :       0.4737    0.3158    0.0000
  band No.  band energies     occupation 
      1     -23.6787      2.00000
      2     -23.3379      2.00000
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     10     -10.7368      2.00000
     11     -10.7005      2.00000
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     13      -9.3642      2.00000
     14      -9.0874      2.00000
     15      -9.0280      2.00000
     16      -8.9049      2.00000
     17      -5.2691      2.00000
     18      -5.2480      2.00000
     19      -4.9864      2.00000
     20      -4.8257      2.00000
     21       2.5962      0.00000
     22       2.6482      0.00000
     23       2.8662      0.00000
     24       3.0106      0.00000
     25       3.5140      0.00000
     26       3.7522      0.00000
     27       4.0634      0.00000
     28       4.2507      0.00000

 k-point   116 :      -0.4737    0.3158    0.0000
  band No.  band energies     occupation 
      1     -23.6787      2.00000
      2     -23.3379      2.00000
      3     -21.9248      2.00000
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     10     -10.7367      2.00000
     11     -10.7007      2.00000
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     13      -9.3628      2.00000
     14      -9.0886      2.00000
     15      -9.0274      2.00000
     16      -8.9057      2.00000
     17      -5.2669      2.00000
     18      -5.2501      2.00000
     19      -4.9877      2.00000
     20      -4.8245      2.00000
     21       2.5962      0.00000
     22       2.6480      0.00000
     23       2.8660      0.00000
     24       3.0109      0.00000
     25       3.5141      0.00000
     26       3.7523      0.00000
     27       4.0631      0.00000
     28       4.2509      0.00000

 k-point   117 :      -0.4211    0.3158    0.0000
  band No.  band energies     occupation 
      1     -23.9872      2.00000
      2     -22.9668      2.00000
      3     -22.2014      2.00000
      4     -21.3043      2.00000
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      8     -13.1200      2.00000
      9     -11.1937      2.00000
     10     -11.1733      2.00000
     11     -10.6484      2.00000
     12      -9.9032      2.00000
     13      -9.6057      2.00000
     14      -9.1334      2.00000
     15      -8.8708      2.00000
     16      -8.7580      2.00000
     17      -5.2147      2.00000
     18      -5.1604      2.00000
     19      -5.1226      2.00000
     20      -4.6467      2.00000
     21       2.2835      0.00000
     22       2.3046      0.00000
     23       2.9051      0.00000
     24       3.3396      0.00000
     25       3.6457      0.00000
     26       3.7276      0.00000
     27       3.9168      0.00000
     28       3.9834      0.00000

 k-point   118 :      -0.3684    0.3158    0.0000
  band No.  band energies     occupation 
      1     -24.2619      2.00000
      2     -22.5682      2.00000
      3     -22.4508      2.00000
      4     -20.9712      2.00000
      5     -16.5524      2.00000
      6     -15.1056      2.00000
      7     -14.5614      2.00000
      8     -12.7913      2.00000
      9     -11.6774      2.00000
     10     -11.4423      2.00000
     11     -10.7771      2.00000
     12      -9.7116      2.00000
     13      -9.6769      2.00000
     14      -9.2100      2.00000
     15      -8.7457      2.00000
     16      -8.5646      2.00000
     17      -5.2241      2.00000
     18      -5.1031      2.00000
     19      -5.0132      2.00000
     20      -4.4644      2.00000
     21       1.9905      0.00000
     22       1.9979      0.00000
     23       2.8604      0.00000
     24       3.3173      0.00000
     25       3.4738      0.00000
     26       3.6151      0.00000
     27       3.6670      0.00000
     28       3.9343      0.00000

 k-point   119 :      -0.3158    0.3158    0.0000
  band No.  band energies     occupation 
      1     -24.5017      2.00000
      2     -22.6706      2.00000
      3     -22.1460      2.00000
      4     -20.6340      2.00000
      5     -16.7322      2.00000
      6     -14.9534      2.00000
      7     -14.7399      2.00000
      8     -12.5737      2.00000
      9     -12.0313      2.00000
     10     -11.7551      2.00000
     11     -11.0664      2.00000
     12      -9.6784      2.00000
     13      -9.5937      2.00000
     14      -9.2479      2.00000
     15      -8.7164      2.00000
     16      -8.3343      2.00000
     17      -5.2924      2.00000
     18      -4.9495      2.00000
     19      -4.8343      2.00000
     20      -4.2856      2.00000
     21       1.7286      0.00000
     22       1.7365      0.00000
     23       2.8976      0.00000
     24       3.0294      0.00000
     25       3.2033      0.00000
     26       3.2876      0.00000
     27       3.4421      0.00000
     28       3.8448      0.00000

 k-point   120 :      -0.2632    0.3158    0.0000
  band No.  band energies     occupation 
      1     -24.7058      2.00000
      2     -22.8589      2.00000
      3     -21.7064      2.00000
      4     -20.3050      2.00000
      5     -16.8640      2.00000
      6     -15.3691      2.00000
      7     -14.3634      2.00000
      8     -12.7566      2.00000
      9     -12.1334      2.00000
     10     -11.9458      2.00000
     11     -11.3590      2.00000
     12      -9.7283      2.00000
     13      -9.4815      2.00000
     14      -9.2721      2.00000
     15      -8.7600      2.00000
     16      -8.1082      2.00000
     17      -5.3317      2.00000
     18      -4.7742      2.00000
     19      -4.6537      2.00000
     20      -4.1155      2.00000
     21       1.5043      0.00000
     22       1.5227      0.00000
     23       2.7700      0.00000
     24       2.9689      0.00000
     25       2.9776      0.00000
     26       3.0370      0.00000
     27       3.2335      0.00000
     28       3.6131      0.00000

 k-point   121 :      -0.2105    0.3158    0.0000
  band No.  band energies     occupation 
      1     -24.8736      2.00000
      2     -23.0146      2.00000
      3     -21.2593      2.00000
      4     -20.0005      2.00000
      5     -16.9432      2.00000
      6     -15.8063      2.00000
      7     -13.9866      2.00000
      8     -13.0705      2.00000
      9     -12.5613      2.00000
     10     -11.6828      2.00000
     11     -11.5943      2.00000
     12      -9.7957      2.00000
     13      -9.4247      2.00000
     14      -9.3004      2.00000
     15      -8.8241      2.00000
     16      -7.9198      2.00000
     17      -5.3467      2.00000
     18      -4.5982      2.00000
     19      -4.4947      2.00000
     20      -3.9594      2.00000
     21       1.3219      0.00000
     22       1.3536      0.00000
     23       2.5524      0.00000
     24       2.7711      0.00000
     25       2.8117      0.00000
     26       3.0737      0.00000
     27       3.0999      0.00000
     28       3.4067      0.00000

 k-point   122 :      -0.1579    0.3158    0.0000
  band No.  band energies     occupation 
      1     -25.0045      2.00000
      2     -23.1365      2.00000
      3     -20.8218      2.00000
      4     -19.7399      2.00000
      5     -16.9688      2.00000
      6     -16.2479      2.00000
      7     -13.6250      2.00000
      8     -13.3309      2.00000
      9     -12.9871      2.00000
     10     -11.7788      2.00000
     11     -11.4337      2.00000
     12      -9.8526      2.00000
     13      -9.4734      2.00000
     14      -9.3305      2.00000
     15      -8.8470      2.00000
     16      -7.7839      2.00000
     17      -5.3426      2.00000
     18      -4.4455      2.00000
     19      -4.3646      2.00000
     20      -3.8250      2.00000
     21       1.1828      0.00000
     22       1.2243      0.00000
     23       2.3798      0.00000
     24       2.5943      0.00000
     25       2.6840      0.00000
     26       3.0263      0.00000
     27       3.0510      0.00000
     28       3.2483      0.00000

 k-point   123 :      -0.1053    0.3158    0.0000
  band No.  band energies     occupation 
      1     -25.0983      2.00000
      2     -23.2240      2.00000
      3     -20.4258      2.00000
      4     -19.5421      2.00000
      5     -16.9503      2.00000
      6     -16.6557      2.00000
      7     -13.5161      2.00000
      8     -13.3556      2.00000
      9     -13.3013      2.00000
     10     -11.9274      2.00000
     11     -11.2380      2.00000
     12      -9.8895      2.00000
     13      -9.5956      2.00000
     14      -9.3560      2.00000
     15      -8.8278      2.00000
     16      -7.7003      2.00000
     17      -5.3272      2.00000
     18      -4.3412      2.00000
     19      -4.2569      2.00000
     20      -3.7210      2.00000
     21       1.0862      0.00000
     22       1.1319      0.00000
     23       2.2550      0.00000
     24       2.4676      0.00000
     25       2.5879      0.00000
     26       2.9099      0.00000
     27       3.0383      0.00000
     28       3.1556      0.00000

 k-point   124 :      -0.0526    0.3158    0.0000
  band No.  band energies     occupation 
      1     -25.1546      2.00000
      2     -23.2767      2.00000
      3     -20.1289      2.00000
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      8     -13.6082      2.00000
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     10     -12.0406      2.00000
     11     -11.1149      2.00000
     12      -9.9069      2.00000
     13      -9.7102      2.00000
     14      -9.3725      2.00000
     15      -8.8037      2.00000
     16      -7.6589      2.00000
     17      -5.3114      2.00000
     18      -4.2868      2.00000
     19      -4.1800      2.00000
     20      -3.6551      2.00000
     21       1.0297      0.00000
     22       1.0760      0.00000
     23       2.1797      0.00000
     24       2.3915      0.00000
     25       2.5282      0.00000
     26       2.8096      0.00000
     27       3.0054      0.00000
     28       3.1390      0.00000

 k-point   125 :       0.0000    0.3684    0.0000
  band No.  band energies     occupation 
      1     -24.9804      2.00000
      2     -23.6295      2.00000
      3     -19.8802      2.00000
      4     -19.3416      2.00000
      5     -17.0504      2.00000
      6     -16.9892      2.00000
      7     -13.8495      2.00000
      8     -13.8337      2.00000
      9     -12.6119      2.00000
     10     -11.7685      2.00000
     11     -11.2209      2.00000
     12     -10.0796      2.00000
     13      -9.6126      2.00000
     14      -9.4900      2.00000
     15      -8.6024      2.00000
     16      -7.7114      2.00000
     17      -5.2591      2.00000
     18      -4.4316      2.00000
     19      -4.1945      2.00000
     20      -3.7713      2.00000
     21       1.2186      0.00000
     22       1.2766      0.00000
     23       2.4282      0.00000
     24       2.6357      0.00000
     25       2.6426      0.00000
     26       2.7782      0.00000
     27       3.0421      0.00000
     28       3.3081      0.00000

 k-point   126 :       0.0526    0.3684    0.0000
  band No.  band energies     occupation 
      1     -24.9617      2.00000
      2     -23.6117      2.00000
      3     -19.9918      2.00000
      4     -19.4014      2.00000
      5     -16.9818      2.00000
      6     -16.9419      2.00000
      7     -13.7900      2.00000
      8     -13.7613      2.00000
      9     -12.7078      2.00000
     10     -11.7217      2.00000
     11     -11.2786      2.00000
     12     -10.0618      2.00000
     13      -9.5775      2.00000
     14      -9.4805      2.00000
     15      -8.6035      2.00000
     16      -7.7182      2.00000
     17      -5.2700      2.00000
     18      -4.4531      2.00000
     19      -4.2172      2.00000
     20      -3.7947      2.00000
     21       1.2379      0.00000
     22       1.2953      0.00000
     23       2.4526      0.00000
     24       2.6619      0.00000
     25       2.6622      0.00000
     26       2.8061      0.00000
     27       3.0515      0.00000
     28       3.3184      0.00000

 k-point   127 :       0.1053    0.3684    0.0000
  band No.  band energies     occupation 
      1     -24.9056      2.00000
      2     -23.5581      2.00000
      3     -20.2813      2.00000
      4     -19.5721      2.00000
      5     -16.9537      2.00000
      6     -16.6640      2.00000
      7     -13.6578      2.00000
      8     -13.5137      2.00000
      9     -12.9482      2.00000
     10     -11.6135      2.00000
     11     -11.4398      2.00000
     12     -10.0133      2.00000
     13      -9.4915      2.00000
     14      -9.4534      2.00000
     15      -8.6052      2.00000
     16      -7.7457      2.00000
     17      -5.2990      2.00000
     18      -4.5181      2.00000
     19      -4.2814      2.00000
     20      -3.8624      2.00000
     21       1.2962      0.00000
     22       1.3508      0.00000
     23       2.5251      0.00000
     24       2.7196      0.00000
     25       2.7401      0.00000
     26       2.8788      0.00000
     27       3.0664      0.00000
     28       3.3325      0.00000

 k-point   128 :       0.1579    0.3684    0.0000
  band No.  band energies     occupation 
      1     -24.8123      2.00000
      2     -23.4690      2.00000
      3     -20.6693      2.00000
      4     -19.8306      2.00000
      5     -16.8941      2.00000
      6     -16.3013      2.00000
      7     -13.4359      2.00000
      8     -13.2810      2.00000
      9     -13.1311      2.00000
     10     -11.6778      2.00000
     11     -11.4786      2.00000
     12      -9.9445      2.00000
     13      -9.4116      2.00000
     14      -9.4002      2.00000
     15      -8.6032      2.00000
     16      -7.8104      2.00000
     17      -5.3357      2.00000
     18      -4.6261      2.00000
     19      -4.3793      2.00000
     20      -3.9687      2.00000
     21       1.3955      0.00000
     22       1.4417      0.00000
     23       2.6425      0.00000
     24       2.8102      0.00000
     25       2.8671      0.00000
     26       2.9602      0.00000
     27       3.0655      0.00000
     28       3.3852      0.00000

 k-point   129 :       0.2105    0.3684    0.0000
  band No.  band energies     occupation 
      1     -24.6820      2.00000
      2     -23.3449      2.00000
      3     -21.0994      2.00000
      4     -20.1483      2.00000
      5     -16.7963      2.00000
      6     -15.9146      2.00000
      7     -13.6329      2.00000
      8     -13.1298      2.00000
      9     -12.6905      2.00000
     10     -11.9613      2.00000
     11     -11.3233      2.00000
     12      -9.8647      2.00000
     13      -9.3590      2.00000
     14      -9.3523      2.00000
     15      -8.5940      2.00000
     16      -7.9279      2.00000
     17      -5.3681      2.00000
     18      -4.7694      2.00000
     19      -4.5066      2.00000
     20      -4.1052      2.00000
     21       1.5373      0.00000
     22       1.5671      0.00000
     23       2.7907      0.00000
     24       2.9223      0.00000
     25       2.9685      0.00000
     26       3.0585      0.00000
     27       3.1077      0.00000
     28       3.5114      0.00000

 k-point   130 :       0.2632    0.3684    0.0000
  band No.  band energies     occupation 
      1     -24.5151      2.00000
      2     -23.1862      2.00000
      3     -21.5403      2.00000
      4     -20.4995      2.00000
      5     -16.6589      2.00000
      6     -15.5346      2.00000
      7     -14.0087      2.00000
      8     -12.7877      2.00000
      9     -12.2289      2.00000
     10     -12.2062      2.00000
     11     -11.1437      2.00000
     12      -9.7852      2.00000
     13      -9.3725      2.00000
     14      -9.3006      2.00000
     15      -8.5882      2.00000
     16      -8.1045      2.00000
     17      -5.3859      2.00000
     18      -4.9315      2.00000
     19      -4.6626      2.00000
     20      -4.2635      2.00000
     21       1.7216      0.00000
     22       1.7288      0.00000
     23       2.9106      0.00000
     24       2.9336      0.00000
     25       3.0916      0.00000
     26       3.2586      0.00000
     27       3.2843      0.00000
     28       3.6897      0.00000

 k-point   131 :       0.3158    0.3684    0.0000
  band No.  band energies     occupation 
      1     -24.3121      2.00000
      2     -22.9939      2.00000
      3     -21.9747      2.00000
      4     -20.8643      2.00000
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      6     -15.1703      2.00000
      7     -14.3863      2.00000
      8     -12.7751      2.00000
      9     -12.1167      2.00000
     10     -11.7285      2.00000
     11     -10.9362      2.00000
     12      -9.7268      2.00000
     13      -9.4480      2.00000
     14      -9.2418      2.00000
     15      -8.6155      2.00000
     16      -8.3316      2.00000
     17      -5.3804      2.00000
     18      -5.0909      2.00000
     19      -4.8408      2.00000
     20      -4.4370      2.00000
     21       1.9329      0.00000
     22       1.9462      0.00000
     23       2.8495      0.00000
     24       3.1055      0.00000
     25       3.3353      0.00000
     26       3.4872      0.00000
     27       3.5644      0.00000
     28       3.8786      0.00000

 k-point   132 :       0.3684    0.3684    0.0000
  band No.  band energies     occupation 
      1     -24.0736      2.00000
      2     -22.7690      2.00000
      3     -22.3926      2.00000
      4     -21.2280      2.00000
      5     -16.2707      2.00000
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      7     -14.7553      2.00000
      8     -13.0844      2.00000
      9     -11.6470      2.00000
     10     -11.3039      2.00000
     11     -10.7106      2.00000
     12      -9.7328      2.00000
     13      -9.5341      2.00000
     14      -9.1826      2.00000
     15      -8.7075      2.00000
     16      -8.5790      2.00000
     17      -5.3425      2.00000
     18      -5.2253      2.00000
     19      -5.0230      2.00000
     20      -4.6207      2.00000
     21       2.1850      0.00000
     22       2.2058      0.00000
     23       2.8731      0.00000
     24       3.3334      0.00000
     25       3.5999      0.00000
     26       3.7546      0.00000
     27       3.8927      0.00000
     28       4.0176      0.00000

 k-point   133 :       0.4211    0.3684    0.0000
  band No.  band energies     occupation 
      1     -23.8006      2.00000
      2     -22.7877      2.00000
      3     -22.5129      2.00000
      4     -21.5809      2.00000
      5     -16.0244      2.00000
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      8     -13.4313      2.00000
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     10     -10.9641      2.00000
     11     -10.5404      2.00000
     12      -9.8724      2.00000
     13      -9.5414      2.00000
     14      -9.1165      2.00000
     15      -8.8799      2.00000
     16      -8.7925      2.00000
     17      -5.3138      2.00000
     18      -5.2640      2.00000
     19      -5.1826      2.00000
     20      -4.8078      2.00000
     21       2.4838      0.00000
     22       2.4955      0.00000
     23       2.9968      0.00000
     24       3.4280      0.00000
     25       3.7819      0.00000
     26       3.7854      0.00000
     27       4.0177      0.00000
     28       4.2057      0.00000

 k-point   134 :       0.4737    0.3684    0.0000
  band No.  band energies     occupation 
      1     -23.4942      2.00000
      2     -23.1558      2.00000
      3     -22.2276      2.00000
      4     -21.9157      2.00000
      5     -15.7468      2.00000
      6     -15.4401      2.00000
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      8     -13.7818      2.00000
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     10     -10.6222      2.00000
     11     -10.5458      2.00000
     12     -10.1831      2.00000
     13      -9.3807      2.00000
     14      -9.1216      2.00000
     15      -9.0375      2.00000
     16      -8.9376      2.00000
     17      -5.3398      2.00000
     18      -5.2934      2.00000
     19      -5.1429      2.00000
     20      -4.9873      2.00000
     21       2.8065      0.00000
     22       2.8184      0.00000
     23       3.0540      0.00000
     24       3.1627      0.00000
     25       3.6226      0.00000
     26       3.8690      0.00000
     27       4.0591      0.00000
     28       4.2157      0.00000

 k-point   135 :      -0.4737    0.3684    0.0000
  band No.  band energies     occupation 
      1     -23.4942      2.00000
      2     -23.1558      2.00000
      3     -22.2276      2.00000
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     10     -10.6222      2.00000
     11     -10.5451      2.00000
     12     -10.1830      2.00000
     13      -9.3795      2.00000
     14      -9.1227      2.00000
     15      -9.0368      2.00000
     16      -8.9385      2.00000
     17      -5.3380      2.00000
     18      -5.2951      2.00000
     19      -5.1443      2.00000
     20      -4.9859      2.00000
     21       2.8065      0.00000
     22       2.8184      0.00000
     23       3.0537      0.00000
     24       3.1629      0.00000
     25       3.6225      0.00000
     26       3.8693      0.00000
     27       4.0591      0.00000
     28       4.2150      0.00000

 k-point   136 :      -0.4211    0.3684    0.0000
  band No.  band energies     occupation 
      1     -23.8006      2.00000
      2     -22.7877      2.00000
      3     -22.5128      2.00000
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      5     -16.0242      2.00000
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      8     -13.4314      2.00000
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     10     -10.9650      2.00000
     11     -10.5391      2.00000
     12      -9.8722      2.00000
     13      -9.5405      2.00000
     14      -9.1160      2.00000
     15      -8.8808      2.00000
     16      -8.7933      2.00000
     17      -5.3121      2.00000
     18      -5.2655      2.00000
     19      -5.1841      2.00000
     20      -4.8066      2.00000
     21       2.4838      0.00000
     22       2.4954      0.00000
     23       2.9965      0.00000
     24       3.4282      0.00000
     25       3.7816      0.00000
     26       3.7854      0.00000
     27       4.0173      0.00000
     28       4.2059      0.00000

 k-point   137 :      -0.3684    0.3684    0.0000
  band No.  band energies     occupation 
      1     -24.0737      2.00000
      2     -22.7689      2.00000
      3     -22.3926      2.00000
      4     -21.2281      2.00000
      5     -16.2704      2.00000
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      8     -13.0847      2.00000
      9     -11.6469      2.00000
     10     -11.3049      2.00000
     11     -10.7088      2.00000
     12      -9.7323      2.00000
     13      -9.5337      2.00000
     14      -9.1825      2.00000
     15      -8.7082      2.00000
     16      -8.5796      2.00000
     17      -5.3440      2.00000
     18      -5.2237      2.00000
     19      -5.0244      2.00000
     20      -4.6195      2.00000
     21       2.1850      0.00000
     22       2.2056      0.00000
     23       2.8728      0.00000
     24       3.3336      0.00000
     25       3.5989      0.00000
     26       3.7545      0.00000
     27       3.8927      0.00000
     28       4.0304      0.00000

 k-point   138 :      -0.3158    0.3684    0.0000
  band No.  band energies     occupation 
      1     -24.3121      2.00000
      2     -22.9939      2.00000
      3     -21.9747      2.00000
      4     -20.8643      2.00000
      5     -16.4827      2.00000
      6     -15.1703      2.00000
      7     -14.3868      2.00000
      8     -12.7756      2.00000
      9     -12.1164      2.00000
     10     -11.7294      2.00000
     11     -10.9342      2.00000
     12      -9.7261      2.00000
     13      -9.4481      2.00000
     14      -9.2421      2.00000
     15      -8.6159      2.00000
     16      -8.3321      2.00000
     17      -5.3819      2.00000
     18      -5.0894      2.00000
     19      -4.8420      2.00000
     20      -4.4359      2.00000
     21       1.9329      0.00000
     22       1.9458      0.00000
     23       2.8492      0.00000
     24       3.1058      0.00000
     25       3.3346      0.00000
     26       3.4865      0.00000
     27       3.5644      0.00000
     28       3.8795      0.00000

 k-point   139 :      -0.2632    0.3684    0.0000
  band No.  band energies     occupation 
      1     -24.5151      2.00000
      2     -23.1862      2.00000
      3     -21.5402      2.00000
      4     -20.4996      2.00000
      5     -16.6586      2.00000
      6     -15.5345      2.00000
      7     -14.0093      2.00000
      8     -12.7881      2.00000
      9     -12.2286      2.00000
     10     -12.2069      2.00000
     11     -11.1418      2.00000
     12      -9.7843      2.00000
     13      -9.3730      2.00000
     14      -9.3012      2.00000
     15      -8.5882      2.00000
     16      -8.1049      2.00000
     17      -5.3873      2.00000
     18      -4.9302      2.00000
     19      -4.6636      2.00000
     20      -4.2626      2.00000
     21       1.7213      0.00000
     22       1.7289      0.00000
     23       2.9103      0.00000
     24       2.9340      0.00000
     25       3.0912      0.00000
     26       3.2576      0.00000
     27       3.2843      0.00000
     28       3.6902      0.00000

 k-point   140 :      -0.2105    0.3684    0.0000
  band No.  band energies     occupation 
      1     -24.6820      2.00000
      2     -23.3449      2.00000
      3     -21.0993      2.00000
      4     -20.1484      2.00000
      5     -16.7961      2.00000
      6     -15.9146      2.00000
      7     -13.6336      2.00000
      8     -13.1300      2.00000
      9     -12.6910      2.00000
     10     -11.9613      2.00000
     11     -11.3214      2.00000
     12      -9.8637      2.00000
     13      -9.3598      2.00000
     14      -9.3530      2.00000
     15      -8.5937      2.00000
     16      -7.9282      2.00000
     17      -5.3694      2.00000
     18      -4.7683      2.00000
     19      -4.5074      2.00000
     20      -4.1044      2.00000
     21       1.5370      0.00000
     22       1.5671      0.00000
     23       2.7909      0.00000
     24       2.9225      0.00000
     25       2.9681      0.00000
     26       3.0586      0.00000
     27       3.1067      0.00000
     28       3.5116      0.00000

 k-point   141 :      -0.1579    0.3684    0.0000
  band No.  band energies     occupation 
      1     -24.8123      2.00000
      2     -23.4690      2.00000
      3     -20.6692      2.00000
      4     -19.8306      2.00000
      5     -16.8939      2.00000
      6     -16.3013      2.00000
      7     -13.4360      2.00000
      8     -13.2816      2.00000
      9     -13.1317      2.00000
     10     -11.6779      2.00000
     11     -11.4768      2.00000
     12      -9.9435      2.00000
     13      -9.4124      2.00000
     14      -9.4011      2.00000
     15      -8.6027      2.00000
     16      -7.8105      2.00000
     17      -5.3368      2.00000
     18      -4.6252      2.00000
     19      -4.3799      2.00000
     20      -3.9681      2.00000
     21       1.3953      0.00000
     22       1.4417      0.00000
     23       2.6425      0.00000
     24       2.8103      0.00000
     25       2.8670      0.00000
     26       2.9601      0.00000
     27       3.0651      0.00000
     28       3.3849      0.00000

 k-point   142 :      -0.1053    0.3684    0.0000
  band No.  band energies     occupation 
      1     -24.9057      2.00000
      2     -23.5581      2.00000
      3     -20.2813      2.00000
      4     -19.5722      2.00000
      5     -16.9535      2.00000
      6     -16.6640      2.00000
      7     -13.6579      2.00000
      8     -13.5139      2.00000
      9     -12.9492      2.00000
     10     -11.6119      2.00000
     11     -11.4400      2.00000
     12     -10.0125      2.00000
     13      -9.4924      2.00000
     14      -9.4540      2.00000
     15      -8.6048      2.00000
     16      -7.7458      2.00000
     17      -5.2997      2.00000
     18      -4.5175      2.00000
     19      -4.2818      2.00000
     20      -3.8620      2.00000
     21       1.2960      0.00000
     22       1.3508      0.00000
     23       2.5250      0.00000
     24       2.7196      0.00000
     25       2.7400      0.00000
     26       2.8788      0.00000
     27       3.0665      0.00000
     28       3.3318      0.00000

 k-point   143 :      -0.0526    0.3684    0.0000
  band No.  band energies     occupation 
      1     -24.9617      2.00000
      2     -23.6117      2.00000
      3     -19.9917      2.00000
      4     -19.4015      2.00000
      5     -16.9817      2.00000
      6     -16.9419      2.00000
      7     -13.7900      2.00000
      8     -13.7614      2.00000
      9     -12.7085      2.00000
     10     -11.7206      2.00000
     11     -11.2787      2.00000
     12     -10.0613      2.00000
     13      -9.5780      2.00000
     14      -9.4809      2.00000
     15      -8.6033      2.00000
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     25       2.6622      0.00000
     26       2.8061      0.00000
     27       3.0517      0.00000
     28       3.3179      0.00000

 k-point   144 :       0.0000    0.4211    0.0000
  band No.  band energies     occupation 
      1     -24.7600      2.00000
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     15      -8.3895      2.00000
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     20      -3.9071      2.00000
     21       1.4548      0.00000
     22       1.5327      0.00000
     23       2.4671      0.00000
     24       2.6073      0.00000
     25       2.8005      0.00000
     26       2.9878      0.00000
     27       3.2070      0.00000
     28       3.4414      0.00000

 k-point   145 :       0.0526    0.4211    0.0000
  band No.  band energies     occupation 
      1     -24.7414      2.00000
      2     -23.9279      2.00000
      3     -19.8452      2.00000
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     10     -11.4953      2.00000
     11     -11.3723      2.00000
     12     -10.3272      2.00000
     13      -9.5077      2.00000
     14      -9.5032      2.00000
     15      -8.3854      2.00000
     16      -7.8245      2.00000
     17      -5.1760      2.00000
     18      -4.6524      2.00000
     19      -4.2021      2.00000
     20      -3.9306      2.00000
     21       1.4746      0.00000
     22       1.5519      0.00000
     23       2.4846      0.00000
     24       2.6295      0.00000
     25       2.8251      0.00000
     26       3.0122      0.00000
     27       3.2183      0.00000
     28       3.4386      0.00000

 k-point   146 :       0.1053    0.4211    0.0000
  band No.  band energies     occupation 
      1     -24.6856      2.00000
      2     -23.8736      2.00000
      3     -20.1244      2.00000
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     10     -11.6866      2.00000
     11     -11.2671      2.00000
     12     -10.2532      2.00000
     13      -9.4692      2.00000
     14      -9.4414      2.00000
     15      -8.3760      2.00000
     16      -7.8374      2.00000
     17      -5.2175      2.00000
     18      -4.7166      2.00000
     19      -4.2654      2.00000
     20      -3.9986      2.00000
     21       1.5347      0.00000
     22       1.6085      0.00000
     23       2.5365      0.00000
     24       2.6891      0.00000
     25       2.8980      0.00000
     26       3.0851      0.00000
     27       3.2269      0.00000
     28       3.4303      0.00000

 k-point   147 :       0.1579    0.4211    0.0000
  band No.  band energies     occupation 
      1     -24.5929      2.00000
      2     -23.7834      2.00000
      3     -20.5012      2.00000
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      8     -13.2981      2.00000
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     10     -11.9551      2.00000
     11     -11.1393      2.00000
     12     -10.1592      2.00000
     13      -9.4172      2.00000
     14      -9.3667      2.00000
     15      -8.3707      2.00000
     16      -7.8806      2.00000
     17      -5.2754      2.00000
     18      -4.8183      2.00000
     19      -4.3637      2.00000
     20      -4.1049      2.00000
     21       1.6363      0.00000
     22       1.7004      0.00000
     23       2.6187      0.00000
     24       2.7630      0.00000
     25       3.0107      0.00000
     26       3.1879      0.00000
     27       3.2043      0.00000
     28       3.4937      0.00000

 k-point   148 :       0.2105    0.4211    0.0000
  band No.  band energies     occupation 
      1     -24.4634      2.00000
      2     -23.6574      2.00000
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      8     -13.1368      2.00000
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     10     -12.2603      2.00000
     11     -10.9981      2.00000
     12     -10.0587      2.00000
     13      -9.3544      2.00000
     14      -9.3125      2.00000
     15      -8.3836      2.00000
     16      -7.9743      2.00000
     17      -5.3371      2.00000
     18      -4.9485      2.00000
     19      -4.4917      2.00000
     20      -4.2411      2.00000
     21       1.7804      0.00000
     22       1.8246      0.00000
     23       2.7196      0.00000
     24       2.8058      0.00000
     25       3.0923      0.00000
     26       3.2462      0.00000
     27       3.3609      0.00000
     28       3.5509      0.00000

 k-point   149 :       0.2632    0.4211    0.0000
  band No.  band energies     occupation 
      1     -24.2975      2.00000
      2     -23.4964      2.00000
      3     -21.3539      2.00000
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     10     -12.3303      2.00000
     11     -10.8440      2.00000
     12      -9.9603      2.00000
     13      -9.2982      2.00000
     14      -9.2879      2.00000
     15      -8.4304      2.00000
     16      -8.1302      2.00000
     17      -5.3906      2.00000
     18      -5.0921      2.00000
     19      -4.6465      2.00000
     20      -4.3996      2.00000
     21       1.9662      0.00000
     22       1.9803      0.00000
     23       2.7916      0.00000
     24       2.8311      0.00000
     25       3.1766      0.00000
     26       3.4571      0.00000
     27       3.5241      0.00000
     28       3.6682      0.00000

 k-point   150 :       0.3158    0.4211    0.0000
  band No.  band energies     occupation 
      1     -24.0958      2.00000
      2     -23.3009      2.00000
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     10     -11.8118      2.00000
     11     -10.6791      2.00000
     12      -9.8776      2.00000
     13      -9.3275      2.00000
     14      -9.2255      2.00000
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     16      -8.3465      2.00000
     17      -5.4233      2.00000
     18      -5.2293      2.00000
     19      -4.8234      2.00000
     20      -4.5749      2.00000
     21       2.1737      0.00000
     22       2.1900      0.00000
     23       2.7893      0.00000
     24       2.9841      0.00000
     25       3.3459      0.00000
     26       3.6988      0.00000
     27       3.7296      0.00000
     28       3.9168      0.00000

 k-point   151 :       0.3684    0.4211    0.0000
  band No.  band energies     occupation 
      1     -23.8591      2.00000
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     10     -11.3103      2.00000
     11     -10.5141      2.00000
     12      -9.8392      2.00000
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     14      -9.1729      2.00000
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     18      -5.3375      2.00000
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     20      -4.7617      2.00000
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     23       2.8794      0.00000
     24       3.2069      0.00000
     25       3.5433      0.00000
     26       3.8582      0.00000
     27       4.0352      0.00000
     28       4.2262      0.00000

 k-point   152 :       0.4211    0.4211    0.0000
  band No.  band energies     occupation 
      1     -23.5881      2.00000
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     10     -10.8712      2.00000
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     17      -5.3958      2.00000
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     21       2.7081      0.00000
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     23       3.0768      0.00000
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     25       3.6431      0.00000
     26       3.8424      0.00000
     27       4.1865      0.00000
     28       4.2766      0.00000

 k-point   153 :       0.4737    0.4211    0.0000
  band No.  band energies     occupation 
      1     -23.2842      2.00000
      2     -22.9489      2.00000
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     11     -10.3770      2.00000
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     18      -5.3139      2.00000
     19      -5.2717      2.00000
     20      -5.1272      2.00000
     21       3.0368      0.00000
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     23       3.2482      0.00000
     24       3.3577      0.00000
     25       3.6943      0.00000
     26       3.8586      0.00000
     27       3.9180      0.00000
     28       4.1202      0.00000

 k-point   154 :      -0.4737    0.4211    0.0000
  band No.  band energies     occupation 
      1     -23.2842      2.00000
      2     -22.9489      2.00000
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     11     -10.3755      2.00000
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     21       3.0368      0.00000
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     25       3.6940      0.00000
     26       3.8583      0.00000
     27       3.9184      0.00000
     28       4.1203      0.00000

 k-point   155 :      -0.4211    0.4211    0.0000
  band No.  band energies     occupation 
      1     -23.5881      2.00000
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     10     -10.8723      2.00000
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     14      -9.1291      2.00000
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     17      -5.3942      2.00000
     18      -5.3738      2.00000
     19      -5.1823      2.00000
     20      -4.9495      2.00000
     21       2.7082      0.00000
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     23       3.0765      0.00000
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     25       3.6430      0.00000
     26       3.8422      0.00000
     27       4.1867      0.00000
     28       4.2769      0.00000

 k-point   156 :      -0.3684    0.4211    0.0000
  band No.  band energies     occupation 
      1     -23.8591      2.00000
      2     -23.0719      2.00000
      3     -22.1939      2.00000
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      8     -13.3999      2.00000
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     10     -11.3111      2.00000
     11     -10.5124      2.00000
     12      -9.8395      2.00000
     13      -9.3850      2.00000
     14      -9.1724      2.00000
     15      -8.6803      2.00000
     16      -8.6015      2.00000
     17      -5.4229      2.00000
     18      -5.3359      2.00000
     19      -5.0103      2.00000
     20      -4.7605      2.00000
     21       2.4156      0.00000
     22       2.4457      0.00000
     23       2.8792      0.00000
     24       3.2066      0.00000
     25       3.5431      0.00000
     26       3.8582      0.00000
     27       4.0354      0.00000
     28       4.2261      0.00000

 k-point   157 :      -0.3158    0.4211    0.0000
  band No.  band energies     occupation 
      1     -24.0958      2.00000
      2     -23.3009      2.00000
      3     -21.7815      2.00000
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      8     -13.0523      2.00000
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     10     -11.8124      2.00000
     11     -10.6775      2.00000
     12      -9.8778      2.00000
     13      -9.3279      2.00000
     14      -9.2252      2.00000
     15      -8.5257      2.00000
     16      -8.3469      2.00000
     17      -5.4249      2.00000
     18      -5.2278      2.00000
     19      -4.8245      2.00000
     20      -4.5738      2.00000
     21       2.1739      0.00000
     22       2.1897      0.00000
     23       2.7890      0.00000
     24       2.9840      0.00000
     25       3.3456      0.00000
     26       3.6989      0.00000
     27       3.7297      0.00000
     28       3.9167      0.00000

 k-point   158 :      -0.2632    0.4211    0.0000
  band No.  band energies     occupation 
      1     -24.2975      2.00000
      2     -23.4964      2.00000
      3     -21.3539      2.00000
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      8     -12.8339      2.00000
      9     -12.4644      2.00000
     10     -12.3308      2.00000
     11     -10.8424      2.00000
     12      -9.9605      2.00000
     13      -9.2988      2.00000
     14      -9.2877      2.00000
     15      -8.4302      2.00000
     16      -8.1306      2.00000
     17      -5.3920      2.00000
     18      -5.0908      2.00000
     19      -4.6475      2.00000
     20      -4.3986      2.00000
     21       1.9659      0.00000
     22       1.9805      0.00000
     23       2.7913      0.00000
     24       2.8314      0.00000
     25       3.1761      0.00000
     26       3.4571      0.00000
     27       3.5242      0.00000
     28       3.6681      0.00000

 k-point   159 :      -0.2105    0.4211    0.0000
  band No.  band energies     occupation 
      1     -24.4634      2.00000
      2     -23.6574      2.00000
      3     -20.9213      2.00000
      4     -20.3314      2.00000
      5     -16.6145      2.00000
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      7     -13.2959      2.00000
      8     -13.1369      2.00000
      9     -12.8240      2.00000
     10     -12.2601      2.00000
     11     -10.9966      2.00000
     12     -10.0587      2.00000
     13      -9.3544      2.00000
     14      -9.3132      2.00000
     15      -8.3833      2.00000
     16      -7.9745      2.00000
     17      -5.3384      2.00000
     18      -4.9473      2.00000
     19      -4.4925      2.00000
     20      -4.2403      2.00000
     21       1.7801      0.00000
     22       1.8247      0.00000
     23       2.7200      0.00000
     24       2.8055      0.00000
     25       3.0920      0.00000
     26       3.2462      0.00000
     27       3.3609      0.00000
     28       3.5510      0.00000

 k-point   160 :      -0.1579    0.4211    0.0000
  band No.  band energies     occupation 
      1     -24.5929      2.00000
      2     -23.7834      2.00000
      3     -20.5012      2.00000
      4     -19.9728      2.00000
      5     -16.7740      2.00000
      6     -16.3864      2.00000
      7     -13.4849      2.00000
      8     -13.2982      2.00000
      9     -12.9128      2.00000
     10     -11.9550      2.00000
     11     -11.1378      2.00000
     12     -10.1592      2.00000
     13      -9.4173      2.00000
     14      -9.3675      2.00000
     15      -8.3704      2.00000
     16      -7.8808      2.00000
     17      -5.2764      2.00000
     18      -4.8174      2.00000
     19      -4.3644      2.00000
     20      -4.1043      2.00000
     21       1.6361      0.00000
     22       1.7005      0.00000
     23       2.6190      0.00000
     24       2.7629      0.00000
     25       3.0107      0.00000
     26       3.1875      0.00000
     27       3.2043      0.00000
     28       3.4940      0.00000

 k-point   161 :      -0.1053    0.4211    0.0000
  band No.  band energies     occupation 
      1     -24.6856      2.00000
      2     -23.8736      2.00000
      3     -20.1244      2.00000
      4     -19.6677      2.00000
      5     -16.9039      2.00000
      6     -16.6966      2.00000
      7     -13.7460      2.00000
      8     -13.6476      2.00000
      9     -12.6057      2.00000
     10     -11.6865      2.00000
     11     -11.2657      2.00000
     12     -10.2532      2.00000
     13      -9.4693      2.00000
     14      -9.4421      2.00000
     15      -8.3757      2.00000
     16      -7.8375      2.00000
     17      -5.2183      2.00000
     18      -4.7160      2.00000
     19      -4.2659      2.00000
     20      -3.9982      2.00000
     21       1.5345      0.00000
     22       1.6085      0.00000
     23       2.5367      0.00000
     24       2.6890      0.00000
     25       2.8980      0.00000
     26       3.0851      0.00000
     27       3.2266      0.00000
     28       3.4305      0.00000

 k-point   162 :      -0.0526    0.4211    0.0000
  band No.  band energies     occupation 
      1     -24.7414      2.00000
      2     -23.9279      2.00000
      3     -19.8452      2.00000
      4     -19.4556      2.00000
      5     -16.9938      2.00000
      6     -16.9369      2.00000
      7     -13.9045      2.00000
      8     -13.8805      2.00000
      9     -12.3693      2.00000
     10     -11.4952      2.00000
     11     -11.3714      2.00000
     12     -10.3272      2.00000
     13      -9.5081      2.00000
     14      -9.5032      2.00000
     15      -8.3852      2.00000
     16      -7.8245      2.00000
     17      -5.1764      2.00000
     18      -4.6521      2.00000
     19      -4.2024      2.00000
     20      -3.9304      2.00000
     21       1.4745      0.00000
     22       1.5519      0.00000
     23       2.4847      0.00000
     24       2.6294      0.00000
     25       2.8251      0.00000
     26       3.0122      0.00000
     27       3.2182      0.00000
     28       3.4386      0.00000

 k-point   163 :       0.0000    0.4737    0.0000
  band No.  band energies     occupation 
      1     -24.5132      2.00000
      2     -24.2413      2.00000
      3     -19.5973      2.00000
      4     -19.4711      2.00000
      5     -17.0317      2.00000
      6     -17.0273      2.00000
      7     -14.0229      2.00000
      8     -14.0215      2.00000
      9     -11.9592      2.00000
     10     -11.6729      2.00000
     11     -11.0546      2.00000
     12     -10.6938      2.00000
     13      -9.5092      2.00000
     14      -9.5049      2.00000
     15      -8.1754      2.00000
     16      -7.9808      2.00000
     17      -5.0144      2.00000
     18      -4.8316      2.00000
     19      -4.1225      2.00000
     20      -4.0281      2.00000
     21       1.6893      0.00000
     22       1.7524      0.00000
     23       2.2767      0.00000
     24       2.3683      0.00000
     25       3.1691      0.00000
     26       3.3483      0.00000
     27       3.4493      0.00000
     28       3.5803      0.00000

 k-point   164 :       0.0526    0.4737    0.0000
  band No.  band energies     occupation 
      1     -24.4947      2.00000
      2     -24.2230      2.00000
      3     -19.6977      2.00000
      4     -19.5618      2.00000
      5     -16.9750      2.00000
      6     -16.9503      2.00000
      7     -13.9589      2.00000
      8     -13.9496      2.00000
      9     -12.0488      2.00000
     10     -11.7552      2.00000
     11     -11.0113      2.00000
     12     -10.6552      2.00000
     13      -9.4930      2.00000
     14      -9.4849      2.00000
     15      -8.1703      2.00000
     16      -7.9781      2.00000
     17      -5.0327      2.00000
     18      -4.8526      2.00000
     19      -4.1450      2.00000
     20      -4.0513      2.00000
     21       1.7099      0.00000
     22       1.7729      0.00000
     23       2.2936      0.00000
     24       2.3865      0.00000
     25       3.1934      0.00000
     26       3.3714      0.00000
     27       3.4447      0.00000
     28       3.5596      0.00000

 k-point   165 :       0.1053    0.4737    0.0000
  band No.  band energies     occupation 
      1     -24.4393      2.00000
      2     -24.1681      2.00000
      3     -19.9621      2.00000
      4     -19.8047      2.00000
      5     -16.8292      2.00000
      6     -16.7543      2.00000
      7     -13.7728      2.00000
      8     -13.7378      2.00000
      9     -12.2764      2.00000
     10     -11.9684      2.00000
     11     -10.9113      2.00000
     12     -10.5648      2.00000
     13      -9.4498      2.00000
     14      -9.4326      2.00000
     15      -8.1614      2.00000
     16      -7.9778      2.00000
     17      -5.0846      2.00000
     18      -4.9123      2.00000
     19      -4.2099      2.00000
     20      -4.1184      2.00000
     21       1.7719      0.00000
     22       1.8338      0.00000
     23       2.3430      0.00000
     24       2.4379      0.00000
     25       3.2612      0.00000
     26       3.3994      0.00000
     27       3.4288      0.00000
     28       3.5255      0.00000

 k-point   166 :       0.1579    0.4737    0.0000
  band No.  band energies     occupation 
      1     -24.3472      2.00000
      2     -24.0768      2.00000
      3     -20.3231      2.00000
      4     -20.1429      2.00000
      5     -16.6358      2.00000
      6     -16.5011      2.00000
      7     -13.4742      2.00000
      8     -13.4082      2.00000
      9     -12.5783      2.00000
     10     -12.2576      2.00000
     11     -10.7905      2.00000
     12     -10.4544      2.00000
     13      -9.3902      2.00000
     14      -9.3664      2.00000
     15      -8.1657      2.00000
     16      -7.9996      2.00000
     17      -5.1610      2.00000
     18      -5.0036      2.00000
     19      -4.3110      2.00000
     20      -4.2228      2.00000
     21       1.8760      0.00000
     22       1.9334      0.00000
     23       2.4202      0.00000
     24       2.5104      0.00000
     25       3.2604      0.00000
     26       3.3870      0.00000
     27       3.4189      0.00000
     28       3.5930      0.00000

 k-point   167 :       0.2105    0.4737    0.0000
  band No.  band energies     occupation 
      1     -24.2187      2.00000
      2     -23.9495      2.00000
      3     -20.7294      2.00000
      4     -20.5297      2.00000
      5     -16.4201      2.00000
      6     -16.2297      2.00000
      7     -13.0972      2.00000
      8     -13.0644      2.00000
      9     -12.8405      2.00000
     10     -12.5701      2.00000
     11     -10.6605      2.00000
     12     -10.3372      2.00000
     13      -9.3255      2.00000
     14      -9.3054      2.00000
     15      -8.2045      2.00000
     16      -8.0661      2.00000
     17      -5.2501      2.00000
     18      -5.1160      2.00000
     19      -4.4416      2.00000
     20      -4.3567      2.00000
     21       2.0226      0.00000
     22       2.0673      0.00000
     23       2.5153      0.00000
     24       2.5803      0.00000
     25       3.1852      0.00000
     26       3.3053      0.00000
     27       3.5882      0.00000
     28       3.7637      0.00000

 k-point   168 :       0.2632    0.4737    0.0000
  band No.  band energies     occupation 
      1     -24.0541      2.00000
      2     -23.7865      2.00000
      3     -21.1507      2.00000
      4     -20.9354      2.00000
      5     -16.1897      2.00000
      6     -15.9539      2.00000
      7     -13.3284      2.00000
      8     -13.0262      2.00000
      9     -12.5238      2.00000
     10     -12.4490      2.00000
     11     -10.5242      2.00000
     12     -10.2188      2.00000
     13      -9.2667      2.00000
     14      -9.2633      2.00000
     15      -8.2955      2.00000
     16      -8.1933      2.00000
     17      -5.3385      2.00000
     18      -5.2352      2.00000
     19      -4.5971      2.00000
     20      -4.5140      2.00000
     21       2.2100      0.00000
     22       2.2291      0.00000
     23       2.6242      0.00000
     24       2.6289      0.00000
     25       3.2044      0.00000
     26       3.3227      0.00000
     27       3.8147      0.00000
     28       3.9894      0.00000

 k-point   169 :       0.3158    0.4737    0.0000
  band No.  band energies     occupation 
      1     -23.8541      2.00000
      2     -23.5885      2.00000
      3     -21.5693      2.00000
      4     -21.3417      2.00000
      5     -15.9441      2.00000
      6     -15.6737      2.00000
      7     -13.6966      2.00000
      8     -13.3656      2.00000
      9     -12.0280      2.00000
     10     -11.9241      2.00000
     11     -10.3867      2.00000
     12     -10.1077      2.00000
     13      -9.2506      2.00000
     14      -9.2208      2.00000
     15      -8.4469      2.00000
     16      -8.3849      2.00000
     17      -5.4103      2.00000
     18      -5.3430      2.00000
     19      -4.7734      2.00000
     20      -4.6900      2.00000
     21       2.4160      0.00000
     22       2.4333      0.00000
     23       2.6967      0.00000
     24       2.7740      0.00000
     25       3.3357      0.00000
     26       3.4529      0.00000
     27       4.0890      0.00000
     28       4.2648      0.00000

 k-point   170 :       0.3684    0.4737    0.0000
  band No.  band energies     occupation 
      1     -23.6194      2.00000
      2     -23.3563      2.00000
      3     -21.9744      2.00000
      4     -21.7371      2.00000
      5     -15.6806      2.00000
      6     -15.3850      2.00000
      7     -14.0653      2.00000
      8     -13.7285      2.00000
      9     -11.4897      2.00000
     10     -11.3915      2.00000
     11     -10.2622      2.00000
     12     -10.0235      2.00000
     13      -9.2650      2.00000
     14      -9.1950      2.00000
     15      -8.6552      2.00000
     16      -8.6281      2.00000
     17      -5.4473      2.00000
     18      -5.4180      2.00000
     19      -4.9611      2.00000
     20      -4.8783      2.00000
     21       2.6437      0.00000
     22       2.6840      0.00000
     23       2.8520      0.00000
     24       2.9917      0.00000
     25       3.5257      0.00000
     26       3.6337      0.00000
     27       4.3789      0.00000
     28       4.5789      0.00000

 k-point   171 :       0.4211    0.4737    0.0000
  band No.  band energies     occupation 
      1     -23.3510      2.00000
      2     -23.0911      2.00000
      3     -22.3591      2.00000
      4     -22.1142      2.00000
      5     -15.3971      2.00000
      6     -15.0835      2.00000
      7     -14.4242      2.00000
      8     -14.0871      2.00000
      9     -10.9632      2.00000
     10     -10.8927      2.00000
     11     -10.1870      2.00000
     12     -10.0127      2.00000
     13      -9.2871      2.00000
     14      -9.1840      2.00000
     15      -8.8990      2.00000
     16      -8.8826      2.00000
     17      -5.4409      2.00000
     18      -5.4330      2.00000
     19      -5.1427      2.00000
     20      -5.0657      2.00000
     21       2.9297      0.00000
     22       2.9681      0.00000
     23       3.1042      0.00000
     24       3.2673      0.00000
     25       3.6664      0.00000
     26       3.7547      0.00000
     27       4.2885      0.00000
     28       4.3116      0.00000

 k-point   172 :       0.4737    0.4737    0.0000
  band No.  band energies     occupation 
      1     -23.0502      2.00000
      2     -22.7943      2.00000
      3     -22.7188      2.00000
      4     -22.4677      2.00000
      5     -15.0927      2.00000
      6     -14.7680      2.00000
      7     -14.7665      2.00000
      8     -14.4344      2.00000
      9     -10.4962      2.00000
     10     -10.4827      2.00000
     11     -10.2375      2.00000
     12     -10.1576      2.00000
     13      -9.2608      2.00000
     14      -9.1613      2.00000
     15      -9.1253      2.00000
     16      -9.0736      2.00000
     17      -5.4003      2.00000
     18      -5.3597      2.00000
     19      -5.2955      2.00000
     20      -5.2334      2.00000
     21       3.2575      0.00000
     22       3.2849      0.00000
     23       3.3809      0.00000
     24       3.5086      0.00000
     25       3.6541      0.00000
     26       3.6960      0.00000
     27       3.8847      0.00000
     28       3.9518      0.00000

 k-point   173 :      -0.4737    0.4737    0.0000
  band No.  band energies     occupation 
      1     -23.0502      2.00000
      2     -22.7943      2.00000
      3     -22.7188      2.00000
      4     -22.4678      2.00000
      5     -15.0925      2.00000
      6     -14.7683      2.00000
      7     -14.7664      2.00000
      8     -14.4343      2.00000
      9     -10.4957      2.00000
     10     -10.4837      2.00000
     11     -10.2362      2.00000
     12     -10.1583      2.00000
     13      -9.2608      2.00000
     14      -9.1605      2.00000
     15      -9.1255      2.00000
     16      -9.0742      2.00000
     17      -5.3987      2.00000
     18      -5.3613      2.00000
     19      -5.2970      2.00000
     20      -5.2319      2.00000
     21       3.2578      0.00000
     22       3.2848      0.00000
     23       3.3810      0.00000
     24       3.5080      0.00000
     25       3.6542      0.00000
     26       3.6957      0.00000
     27       3.8849      0.00000
     28       3.9520      0.00000

 k-point   174 :      -0.4211    0.4737    0.0000
  band No.  band energies     occupation 
      1     -23.3510      2.00000
      2     -23.0911      2.00000
      3     -22.3591      2.00000
      4     -22.1142      2.00000
      5     -15.3969      2.00000
      6     -15.0836      2.00000
      7     -14.4243      2.00000
      8     -14.0870      2.00000
      9     -10.9629      2.00000
     10     -10.8934      2.00000
     11     -10.1856      2.00000
     12     -10.0135      2.00000
     13      -9.2873      2.00000
     14      -9.1833      2.00000
     15      -8.8992      2.00000
     16      -8.8830      2.00000
     17      -5.4393      2.00000
     18      -5.4345      2.00000
     19      -5.1441      2.00000
     20      -5.0644      2.00000
     21       2.9301      0.00000
     22       2.9679      0.00000
     23       3.1042      0.00000
     24       3.2668      0.00000
     25       3.6667      0.00000
     26       3.7545      0.00000
     27       4.2888      0.00000
     28       4.3115      0.00000

 k-point   175 :      -0.3684    0.4737    0.0000
  band No.  band energies     occupation 
      1     -23.6194      2.00000
      2     -23.3563      2.00000
      3     -21.9744      2.00000
      4     -21.7371      2.00000
      5     -15.6804      2.00000
      6     -15.3850      2.00000
      7     -14.0655      2.00000
      8     -13.7284      2.00000
      9     -11.4894      2.00000
     10     -11.3920      2.00000
     11     -10.2609      2.00000
     12     -10.0244      2.00000
     13      -9.2654      2.00000
     14      -9.1944      2.00000
     15      -8.6553      2.00000
     16      -8.6284      2.00000
     17      -5.4489      2.00000
     18      -5.4164      2.00000
     19      -4.9624      2.00000
     20      -4.8770      2.00000
     21       2.6441      0.00000
     22       2.6837      0.00000
     23       2.8520      0.00000
     24       2.9914      0.00000
     25       3.5259      0.00000
     26       3.6336      0.00000
     27       4.3792      0.00000
     28       4.5793      0.00000

 k-point   176 :      -0.3158    0.4737    0.0000
  band No.  band energies     occupation 
      1     -23.8541      2.00000
      2     -23.5885      2.00000
      3     -21.5693      2.00000
      4     -21.3417      2.00000
      5     -15.9440      2.00000
      6     -15.6738      2.00000
      7     -13.6968      2.00000
      8     -13.3655      2.00000
      9     -12.0278      2.00000
     10     -11.9245      2.00000
     11     -10.3855      2.00000
     12     -10.1085      2.00000
     13      -9.2511      2.00000
     14      -9.2203      2.00000
     15      -8.4468      2.00000
     16      -8.3852      2.00000
     17      -5.4119      2.00000
     18      -5.3414      2.00000
     19      -4.7745      2.00000
     20      -4.6889      2.00000
     21       2.4163      0.00000
     22       2.4330      0.00000
     23       2.6966      0.00000
     24       2.7739      0.00000
     25       3.3357      0.00000
     26       3.4530      0.00000
     27       4.0891      0.00000
     28       4.2649      0.00000

 k-point   177 :      -0.2632    0.4737    0.0000
  band No.  band energies     occupation 
      1     -24.0541      2.00000
      2     -23.7865      2.00000
      3     -21.1507      2.00000
      4     -20.9354      2.00000
      5     -16.1896      2.00000
      6     -15.9540      2.00000
      7     -13.3287      2.00000
      8     -13.0263      2.00000
      9     -12.5234      2.00000
     10     -12.4493      2.00000
     11     -10.5230      2.00000
     12     -10.2196      2.00000
     13      -9.2665      2.00000
     14      -9.2637      2.00000
     15      -8.2953      2.00000
     16      -8.1936      2.00000
     17      -5.3399      2.00000
     18      -5.2338      2.00000
     19      -4.5981      2.00000
     20      -4.5130      2.00000
     21       2.2097      0.00000
     22       2.2293      0.00000
     23       2.6243      0.00000
     24       2.6286      0.00000
     25       3.2044      0.00000
     26       3.3227      0.00000
     27       3.8147      0.00000
     28       3.9894      0.00000

 k-point   178 :      -0.2105    0.4737    0.0000
  band No.  band energies     occupation 
      1     -24.2187      2.00000
      2     -23.9495      2.00000
      3     -20.7294      2.00000
      4     -20.5297      2.00000
      5     -16.4200      2.00000
      6     -16.2298      2.00000
      7     -13.0973      2.00000
      8     -13.0643      2.00000
      9     -12.8412      2.00000
     10     -12.5697      2.00000
     11     -10.6593      2.00000
     12     -10.3380      2.00000
     13      -9.3251      2.00000
     14      -9.3060      2.00000
     15      -8.2043      2.00000
     16      -8.0664      2.00000
     17      -5.2514      2.00000
     18      -5.1147      2.00000
     19      -4.4425      2.00000
     20      -4.3559      2.00000
     21       2.0223      0.00000
     22       2.0675      0.00000
     23       2.5156      0.00000
     24       2.5800      0.00000
     25       3.1851      0.00000
     26       3.3053      0.00000
     27       3.5882      0.00000
     28       3.7638      0.00000

 k-point   179 :      -0.1579    0.4737    0.0000
  band No.  band energies     occupation 
      1     -24.3472      2.00000
      2     -24.0768      2.00000
      3     -20.3230      2.00000
      4     -20.1429      2.00000
      5     -16.6357      2.00000
      6     -16.5011      2.00000
      7     -13.4742      2.00000
      8     -13.4083      2.00000
      9     -12.5789      2.00000
     10     -12.2572      2.00000
     11     -10.7893      2.00000
     12     -10.4551      2.00000
     13      -9.3898      2.00000
     14      -9.3670      2.00000
     15      -8.1655      2.00000
     16      -7.9998      2.00000
     17      -5.1620      2.00000
     18      -5.0027      2.00000
     19      -4.3117      2.00000
     20      -4.2221      2.00000
     21       1.8758      0.00000
     22       1.9334      0.00000
     23       2.4206      0.00000
     24       2.5102      0.00000
     25       3.2603      0.00000
     26       3.3869      0.00000
     27       3.4189      0.00000
     28       3.5931      0.00000

 k-point   180 :      -0.1053    0.4737    0.0000
  band No.  band energies     occupation 
      1     -24.4393      2.00000
      2     -24.1681      2.00000
      3     -19.9621      2.00000
      4     -19.8047      2.00000
      5     -16.8291      2.00000
      6     -16.7543      2.00000
      7     -13.7728      2.00000
      8     -13.7378      2.00000
      9     -12.2769      2.00000
     10     -11.9681      2.00000
     11     -10.9102      2.00000
     12     -10.5654      2.00000
     13      -9.4495      2.00000
     14      -9.4331      2.00000
     15      -8.1612      2.00000
     16      -7.9779      2.00000
     17      -5.0853      2.00000
     18      -4.9117      2.00000
     19      -4.2103      2.00000
     20      -4.1179      2.00000
     21       1.7717      0.00000
     22       1.8339      0.00000
     23       2.3432      0.00000
     24       2.4377      0.00000
     25       3.2612      0.00000
     26       3.3992      0.00000
     27       3.4287      0.00000
     28       3.5256      0.00000

 k-point   181 :      -0.0526    0.4737    0.0000
  band No.  band energies     occupation 
      1     -24.4947      2.00000
      2     -24.2230      2.00000
      3     -19.6977      2.00000
      4     -19.5618      2.00000
      5     -16.9750      2.00000
      6     -16.9503      2.00000
      7     -13.9589      2.00000
      8     -13.9496      2.00000
      9     -12.0492      2.00000
     10     -11.7550      2.00000
     11     -11.0106      2.00000
     12     -10.6556      2.00000
     13      -9.4929      2.00000
     14      -9.4852      2.00000
     15      -8.1702      2.00000
     16      -7.9781      2.00000
     17      -5.0331      2.00000
     18      -4.8522      2.00000
     19      -4.1452      2.00000
     20      -4.0511      2.00000
     21       1.7098      0.00000
     22       1.7729      0.00000
     23       2.2937      0.00000
     24       2.3865      0.00000
     25       3.1934      0.00000
     26       3.3715      0.00000
     27       3.4443      0.00000
     28       3.6009      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
 10.300  13.699  -0.003   0.005  -0.002   0.008  -0.015   0.006
 13.699  18.220  -0.003   0.006  -0.002   0.010  -0.020   0.007
 -0.003  -0.003  -4.438  -0.003   0.001   8.693   0.006  -0.003
  0.005   0.006  -0.003  -4.433  -0.002   0.006   8.682   0.004
 -0.002  -0.002   0.001  -0.002  -4.439  -0.003   0.004   8.695
  0.008   0.010   8.693   0.006  -0.003 -19.169  -0.013   0.005
 -0.015  -0.020   0.006   8.682   0.004  -0.013 -19.147  -0.008
  0.006   0.007  -0.003   0.004   8.695   0.005  -0.008 -19.173
 total augmentation occupancy for first ion, spin component:           1
  7.224  -3.190  -0.097   0.074  -0.009  -0.026   0.030  -0.007
 -3.190   1.508   0.095  -0.116   0.034   0.018  -0.023   0.006
 -0.097   0.095   1.504  -0.067   0.009   0.135   0.003  -0.003
  0.074  -0.116  -0.067   1.576  -0.049   0.003   0.127   0.002
 -0.009   0.034   0.009  -0.049   1.473  -0.003   0.002   0.135
 -0.026   0.018   0.135   0.003  -0.003   0.014   0.001  -0.001
  0.030  -0.023   0.003   0.127   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.135  -0.001   0.001   0.014


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


    CHARGE:  cpu time    0.5658: real time    0.5697
    FORLOC:  cpu time    0.0157: real time    0.0158
    FORNL :  cpu time    0.9399: real time    0.9453
    STRESS:  cpu time    4.6454: real time    4.6680
    FORCOR:  cpu time    0.1231: real time    0.1259
    FORHAR:  cpu time    0.0392: real time    0.0393
    MIXING:  cpu time    0.0091: real time    0.0091
    OFIELD:  cpu time    0.0001: real time    0.0004

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.90105

 E6    (eV) :    -0.6525
 E8    (eV) :    -0.2485
 % E8        : 27.58
    FORVDW:  cpu time    0.0563: real time    0.2125

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.77444    13.77444    13.77444
  Ewald   17107.69514 16946.03860-18207.06979     0.05282     0.00134     0.05513
  Hartree 17151.10875 17062.16680-16929.43574     0.01168     0.00460     0.00315
  E(xc)    -159.06731  -159.45750  -160.64153     0.00029    -0.00008     0.00078
  Local  -34708.08098-34466.66437 34638.02905    -0.05337    -0.00810    -0.04832
  n-local   -72.80722   -76.10573   -84.34876    -0.00017    -0.00015     0.00244
  augment     2.67491     3.06823     4.41072    -0.00024     0.00003    -0.00043
  Kinetic   664.16581   676.79477   723.36800    -0.00706     0.00748    -0.05043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.91673    -0.93447    -0.21497     0.00000     0.00001    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.45319    -1.31923    -2.12858     0.00396     0.00513    -0.03768
  in kB      -4.50208    -4.08706    -6.59446     0.01226     0.01590    -0.11674
  external pressure =       -5.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      517.16
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000000000  0.000000000
     0.000000000  4.308450695  0.000000000     0.000000000  0.232101995  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.732E+01 -.341E+02 0.301E+03   0.919E+01 0.367E+02 -.306E+03   -.176E+01 -.249E+01 0.466E+01   0.683E-07 0.479E-06 0.720E-06
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   0.799E-07 -.128E-06 -.557E-06
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   -.128E-06 0.282E-06 -.579E-06
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.467E+01   0.141E-06 -.600E-06 0.844E-06
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   -.183E-07 0.496E-07 0.142E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   -.471E-08 -.389E-07 -.101E-06
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   0.223E-07 0.924E-07 -.121E-09
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   0.490E-08 -.800E-07 0.102E-06
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   0.205E-06 0.288E-06 0.151E-05
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   0.430E-07 -.516E-06 -.144E-05
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   -.420E-06 0.447E-07 -.131E-05
   0.128E+02 0.390E+02 0.330E+03   -.206E+02 -.500E+02 -.348E+03   0.774E+01 0.110E+02 0.176E+02   -.271E-07 0.105E-06 0.121E-05
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.184E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.184E-01 0.280E-01   -.335E-07 -.222E-07 0.543E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105913      0.098130     -0.318248
      0.30600      0.32863      0.72962         0.104068     -0.098996      0.323809
      2.30637      1.72224      0.72934         0.107279      0.103185      0.321954
      0.30556      2.48293     29.52288         0.105137     -0.100103     -0.314796
      2.61130      4.30467     28.53534        -0.119047     -0.168472      0.378138
      0.61257      4.21063      1.71905        -0.128804      0.166843     -0.391066
      2.61224      2.14992      1.71825        -0.127357     -0.167941     -0.385192
      0.60995      2.05639     28.53308        -0.117069      0.165496      0.388553
      0.83485      3.83389     29.60436         0.020835     -0.027057      0.157702
      2.83576      0.37109      0.64941         0.012099      0.027936     -0.161799
      0.83513      1.67963      0.64805         0.017135     -0.028332     -0.157341
      2.83535      2.52539     29.60394         0.019810      0.029311      0.158286
 -----------------------------------------------------------------------------------
    total drift:                                0.000181      0.000001     -0.000073


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95528377 eV

  energy  without entropy=      -82.95528377  energy(sigma->0) =      -82.95528377
  enthalpy is  TOTEN    =       -82.95496099 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1190: real time    0.1198


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


     LOOP+:  cpu time  371.0410: real time  373.4168
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   307901. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     116363. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :     135660. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      380.577
                            User time (sec):      378.254
                          System time (sec):        2.323
                         Elapsed time (sec):      383.100
  
                   Maximum memory used (kb):      373396.
                   Average memory used (kb):           0.
  
                          Minor page faults:       107579
                          Major page faults:            0
                 Voluntary context switches:         2366
