 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:21:19
 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    145 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.058824  0.000000  0.000000      2.000000
  0.117647  0.000000  0.000000      2.000000
  0.176471  0.000000  0.000000      2.000000
  0.235294  0.000000  0.000000      2.000000
  0.294118  0.000000  0.000000      2.000000
  0.352941  0.000000  0.000000      2.000000
  0.411765  0.000000  0.000000      2.000000
  0.470588  0.000000  0.000000      2.000000
  0.000000  0.058824  0.000000      2.000000
  0.058824  0.058824  0.000000      2.000000
  0.117647  0.058824  0.000000      2.000000
  0.176471  0.058824  0.000000      2.000000
  0.235294  0.058824  0.000000      2.000000
  0.294118  0.058824  0.000000      2.000000
  0.352941  0.058824  0.000000      2.000000
  0.411765  0.058824  0.000000      2.000000
  0.470588  0.058824  0.000000      2.000000
 -0.470588  0.058824  0.000000      2.000000
 -0.411765  0.058824  0.000000      2.000000
 -0.352941  0.058824  0.000000      2.000000
 -0.294118  0.058824  0.000000      2.000000
 -0.235294  0.058824  0.000000      2.000000
 -0.176471  0.058824  0.000000      2.000000
 -0.117647  0.058824  0.000000      2.000000
 -0.058824  0.058824  0.000000      2.000000
  0.000000  0.117647  0.000000      2.000000
  0.058824  0.117647  0.000000      2.000000
  0.117647  0.117647  0.000000      2.000000
  0.176471  0.117647  0.000000      2.000000
  0.235294  0.117647  0.000000      2.000000
  0.294118  0.117647  0.000000      2.000000
  0.352941  0.117647  0.000000      2.000000
  0.411765  0.117647  0.000000      2.000000
  0.470588  0.117647  0.000000      2.000000
 -0.470588  0.117647  0.000000      2.000000
 -0.411765  0.117647  0.000000      2.000000
 -0.352941  0.117647  0.000000      2.000000
 -0.294118  0.117647  0.000000      2.000000
 -0.235294  0.117647  0.000000      2.000000
 -0.176471  0.117647  0.000000      2.000000
 -0.117647  0.117647  0.000000      2.000000
 -0.058824  0.117647  0.000000      2.000000
  0.000000  0.176471  0.000000      2.000000
  0.058824  0.176471  0.000000      2.000000
  0.117647  0.176471  0.000000      2.000000
  0.176471  0.176471  0.000000      2.000000
  0.235294  0.176471  0.000000      2.000000
  0.294118  0.176471  0.000000      2.000000
  0.352941  0.176471  0.000000      2.000000
  0.411765  0.176471  0.000000      2.000000
  0.470588  0.176471  0.000000      2.000000
 -0.470588  0.176471  0.000000      2.000000
 -0.411765  0.176471  0.000000      2.000000
 -0.352941  0.176471  0.000000      2.000000
 -0.294118  0.176471  0.000000      2.000000
 -0.235294  0.176471  0.000000      2.000000
 -0.176471  0.176471  0.000000      2.000000
 -0.117647  0.176471  0.000000      2.000000
 -0.058824  0.176471  0.000000      2.000000
  0.000000  0.235294  0.000000      2.000000
  0.058824  0.235294  0.000000      2.000000
  0.117647  0.235294  0.000000      2.000000
  0.176471  0.235294  0.000000      2.000000
  0.235294  0.235294  0.000000      2.000000
  0.294118  0.235294  0.000000      2.000000
  0.352941  0.235294  0.000000      2.000000
  0.411765  0.235294  0.000000      2.000000
  0.470588  0.235294  0.000000      2.000000
 -0.470588  0.235294  0.000000      2.000000
 -0.411765  0.235294  0.000000      2.000000
 -0.352941  0.235294  0.000000      2.000000
 -0.294118  0.235294  0.000000      2.000000
 -0.235294  0.235294  0.000000      2.000000
 -0.176471  0.235294  0.000000      2.000000
 -0.117647  0.235294  0.000000      2.000000
 -0.058824  0.235294  0.000000      2.000000
  0.000000  0.294118  0.000000      2.000000
  0.058824  0.294118  0.000000      2.000000
  0.117647  0.294118  0.000000      2.000000
  0.176471  0.294118  0.000000      2.000000
  0.235294  0.294118  0.000000      2.000000
  0.294118  0.294118  0.000000      2.000000
  0.352941  0.294118  0.000000      2.000000
  0.411765  0.294118  0.000000      2.000000
  0.470588  0.294118  0.000000      2.000000
 -0.470588  0.294118  0.000000      2.000000
 -0.411765  0.294118  0.000000      2.000000
 -0.352941  0.294118  0.000000      2.000000
 -0.294118  0.294118  0.000000      2.000000
 -0.235294  0.294118  0.000000      2.000000
 -0.176471  0.294118  0.000000      2.000000
 -0.117647  0.294118  0.000000      2.000000
 -0.058824  0.294118  0.000000      2.000000
  0.000000  0.352941  0.000000      2.000000
  0.058824  0.352941  0.000000      2.000000
  0.117647  0.352941  0.000000      2.000000
  0.176471  0.352941  0.000000      2.000000
  0.235294  0.352941  0.000000      2.000000
  0.294118  0.352941  0.000000      2.000000
  0.352941  0.352941  0.000000      2.000000
  0.411765  0.352941  0.000000      2.000000
  0.470588  0.352941  0.000000      2.000000
 -0.470588  0.352941  0.000000      2.000000
 -0.411765  0.352941  0.000000      2.000000
 -0.352941  0.352941  0.000000      2.000000
 -0.294118  0.352941  0.000000      2.000000
 -0.235294  0.352941  0.000000      2.000000
 -0.176471  0.352941  0.000000      2.000000
 -0.117647  0.352941  0.000000      2.000000
 -0.058824  0.352941  0.000000      2.000000
  0.000000  0.411765  0.000000      2.000000
  0.058824  0.411765  0.000000      2.000000
  0.117647  0.411765  0.000000      2.000000
  0.176471  0.411765  0.000000      2.000000
  0.235294  0.411765  0.000000      2.000000
  0.294118  0.411765  0.000000      2.000000
  0.352941  0.411765  0.000000      2.000000
  0.411765  0.411765  0.000000      2.000000
  0.470588  0.411765  0.000000      2.000000
 -0.470588  0.411765  0.000000      2.000000
 -0.411765  0.411765  0.000000      2.000000
 -0.352941  0.411765  0.000000      2.000000
 -0.294118  0.411765  0.000000      2.000000
 -0.235294  0.411765  0.000000      2.000000
 -0.176471  0.411765  0.000000      2.000000
 -0.117647  0.411765  0.000000      2.000000
 -0.058824  0.411765  0.000000      2.000000
  0.000000  0.470588  0.000000      2.000000
  0.058824  0.470588  0.000000      2.000000
  0.117647  0.470588  0.000000      2.000000
  0.176471  0.470588  0.000000      2.000000
  0.235294  0.470588  0.000000      2.000000
  0.294118  0.470588  0.000000      2.000000
  0.352941  0.470588  0.000000      2.000000
  0.411765  0.470588  0.000000      2.000000
  0.470588  0.470588  0.000000      2.000000
 -0.470588  0.470588  0.000000      2.000000
 -0.411765  0.470588  0.000000      2.000000
 -0.352941  0.470588  0.000000      2.000000
 -0.294118  0.470588  0.000000      2.000000
 -0.235294  0.470588  0.000000      2.000000
 -0.176471  0.470588  0.000000      2.000000
 -0.117647  0.470588  0.000000      2.000000
 -0.058824  0.470588  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.014702  0.000000  0.000000      2.000000
  0.029404  0.000000  0.000000      2.000000
  0.044106  0.000000  0.000000      2.000000
  0.058807  0.000000  0.000000      2.000000
  0.073509  0.000000  0.000000      2.000000
  0.088211  0.000000  0.000000      2.000000
  0.102913  0.000000  0.000000      2.000000
  0.117615  0.000000  0.000000      2.000000
  0.000000  0.013653  0.000000      2.000000
  0.014702  0.013653  0.000000      2.000000
  0.029404  0.013653  0.000000      2.000000
  0.044106  0.013653  0.000000      2.000000
  0.058807  0.013653  0.000000      2.000000
  0.073509  0.013653  0.000000      2.000000
  0.088211  0.013653  0.000000      2.000000
  0.102913  0.013653  0.000000      2.000000
  0.117615  0.013653  0.000000      2.000000
 -0.117615  0.013653  0.000000      2.000000
 -0.102913  0.013653  0.000000      2.000000
 -0.088211  0.013653  0.000000      2.000000
 -0.073509  0.013653  0.000000      2.000000
 -0.058807  0.013653  0.000000      2.000000
 -0.044106  0.013653  0.000000      2.000000
 -0.029404  0.013653  0.000000      2.000000
 -0.014702  0.013653  0.000000      2.000000
  0.000000  0.027306  0.000000      2.000000
  0.014702  0.027306  0.000000      2.000000
  0.029404  0.027306  0.000000      2.000000
  0.044106  0.027306  0.000000      2.000000
  0.058807  0.027306  0.000000      2.000000
  0.073509  0.027306  0.000000      2.000000
  0.088211  0.027306  0.000000      2.000000
  0.102913  0.027306  0.000000      2.000000
  0.117615  0.027306  0.000000      2.000000
 -0.117615  0.027306  0.000000      2.000000
 -0.102913  0.027306  0.000000      2.000000
 -0.088211  0.027306  0.000000      2.000000
 -0.073509  0.027306  0.000000      2.000000
 -0.058807  0.027306  0.000000      2.000000
 -0.044106  0.027306  0.000000      2.000000
 -0.029404  0.027306  0.000000      2.000000
 -0.014702  0.027306  0.000000      2.000000
  0.000000  0.040959  0.000000      2.000000
  0.014702  0.040959  0.000000      2.000000
  0.029404  0.040959  0.000000      2.000000
  0.044106  0.040959  0.000000      2.000000
  0.058807  0.040959  0.000000      2.000000
  0.073509  0.040959  0.000000      2.000000
  0.088211  0.040959  0.000000      2.000000
  0.102913  0.040959  0.000000      2.000000
  0.117615  0.040959  0.000000      2.000000
 -0.117615  0.040959  0.000000      2.000000
 -0.102913  0.040959  0.000000      2.000000
 -0.088211  0.040959  0.000000      2.000000
 -0.073509  0.040959  0.000000      2.000000
 -0.058807  0.040959  0.000000      2.000000
 -0.044106  0.040959  0.000000      2.000000
 -0.029404  0.040959  0.000000      2.000000
 -0.014702  0.040959  0.000000      2.000000
  0.000000  0.054612  0.000000      2.000000
  0.014702  0.054612  0.000000      2.000000
  0.029404  0.054612  0.000000      2.000000
  0.044106  0.054612  0.000000      2.000000
  0.058807  0.054612  0.000000      2.000000
  0.073509  0.054612  0.000000      2.000000
  0.088211  0.054612  0.000000      2.000000
  0.102913  0.054612  0.000000      2.000000
  0.117615  0.054612  0.000000      2.000000
 -0.117615  0.054612  0.000000      2.000000
 -0.102913  0.054612  0.000000      2.000000
 -0.088211  0.054612  0.000000      2.000000
 -0.073509  0.054612  0.000000      2.000000
 -0.058807  0.054612  0.000000      2.000000
 -0.044106  0.054612  0.000000      2.000000
 -0.029404  0.054612  0.000000      2.000000
 -0.014702  0.054612  0.000000      2.000000
  0.000000  0.068265  0.000000      2.000000
  0.014702  0.068265  0.000000      2.000000
  0.029404  0.068265  0.000000      2.000000
  0.044106  0.068265  0.000000      2.000000
  0.058807  0.068265  0.000000      2.000000
  0.073509  0.068265  0.000000      2.000000
  0.088211  0.068265  0.000000      2.000000
  0.102913  0.068265  0.000000      2.000000
  0.117615  0.068265  0.000000      2.000000
 -0.117615  0.068265  0.000000      2.000000
 -0.102913  0.068265  0.000000      2.000000
 -0.088211  0.068265  0.000000      2.000000
 -0.073509  0.068265  0.000000      2.000000
 -0.058807  0.068265  0.000000      2.000000
 -0.044106  0.068265  0.000000      2.000000
 -0.029404  0.068265  0.000000      2.000000
 -0.014702  0.068265  0.000000      2.000000
  0.000000  0.081918  0.000000      2.000000
  0.014702  0.081918  0.000000      2.000000
  0.029404  0.081918  0.000000      2.000000
  0.044106  0.081918  0.000000      2.000000
  0.058807  0.081918  0.000000      2.000000
  0.073509  0.081918  0.000000      2.000000
  0.088211  0.081918  0.000000      2.000000
  0.102913  0.081918  0.000000      2.000000
  0.117615  0.081918  0.000000      2.000000
 -0.117615  0.081918  0.000000      2.000000
 -0.102913  0.081918  0.000000      2.000000
 -0.088211  0.081918  0.000000      2.000000
 -0.073509  0.081918  0.000000      2.000000
 -0.058807  0.081918  0.000000      2.000000
 -0.044106  0.081918  0.000000      2.000000
 -0.029404  0.081918  0.000000      2.000000
 -0.014702  0.081918  0.000000      2.000000
  0.000000  0.095571  0.000000      2.000000
  0.014702  0.095571  0.000000      2.000000
  0.029404  0.095571  0.000000      2.000000
  0.044106  0.095571  0.000000      2.000000
  0.058807  0.095571  0.000000      2.000000
  0.073509  0.095571  0.000000      2.000000
  0.088211  0.095571  0.000000      2.000000
  0.102913  0.095571  0.000000      2.000000
  0.117615  0.095571  0.000000      2.000000
 -0.117615  0.095571  0.000000      2.000000
 -0.102913  0.095571  0.000000      2.000000
 -0.088211  0.095571  0.000000      2.000000
 -0.073509  0.095571  0.000000      2.000000
 -0.058807  0.095571  0.000000      2.000000
 -0.044106  0.095571  0.000000      2.000000
 -0.029404  0.095571  0.000000      2.000000
 -0.014702  0.095571  0.000000      2.000000
  0.000000  0.109224  0.000000      2.000000
  0.014702  0.109224  0.000000      2.000000
  0.029404  0.109224  0.000000      2.000000
  0.044106  0.109224  0.000000      2.000000
  0.058807  0.109224  0.000000      2.000000
  0.073509  0.109224  0.000000      2.000000
  0.088211  0.109224  0.000000      2.000000
  0.102913  0.109224  0.000000      2.000000
  0.117615  0.109224  0.000000      2.000000
 -0.117615  0.109224  0.000000      2.000000
 -0.102913  0.109224  0.000000      2.000000
 -0.088211  0.109224  0.000000      2.000000
 -0.073509  0.109224  0.000000      2.000000
 -0.058807  0.109224  0.000000      2.000000
 -0.044106  0.109224  0.000000      2.000000
 -0.029404  0.109224  0.000000      2.000000
 -0.014702  0.109224  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =    145   k-points in BZ     NKDIM =    145   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
   0.01470186  0.00000000  0.00000000       0.007
   0.02940372  0.00000000  0.00000000       0.007
   0.04410558  0.00000000  0.00000000       0.007
   0.05880743  0.00000000  0.00000000       0.007
   0.07350929  0.00000000  0.00000000       0.007
   0.08821115  0.00000000  0.00000000       0.007
   0.10291301  0.00000000  0.00000000       0.007
   0.11761487  0.00000000  0.00000000       0.007
   0.00000000  0.01365306  0.00000000       0.007
   0.01470186  0.01365306  0.00000000       0.007
   0.02940372  0.01365306  0.00000000       0.007
   0.04410558  0.01365306  0.00000000       0.007
   0.05880743  0.01365306  0.00000000       0.007
   0.07350929  0.01365306  0.00000000       0.007
   0.08821115  0.01365306  0.00000000       0.007
   0.10291301  0.01365306  0.00000000       0.007
   0.11761487  0.01365306  0.00000000       0.007
  -0.11761487  0.01365306  0.00000000       0.007
  -0.10291301  0.01365306  0.00000000       0.007
  -0.08821115  0.01365306  0.00000000       0.007
  -0.07350929  0.01365306  0.00000000       0.007
  -0.05880743  0.01365306  0.00000000       0.007
  -0.04410558  0.01365306  0.00000000       0.007
  -0.02940372  0.01365306  0.00000000       0.007
  -0.01470186  0.01365306  0.00000000       0.007
   0.00000000  0.02730612  0.00000000       0.007
   0.01470186  0.02730612  0.00000000       0.007
   0.02940372  0.02730612  0.00000000       0.007
   0.04410558  0.02730612  0.00000000       0.007
   0.05880743  0.02730612  0.00000000       0.007
   0.07350929  0.02730612  0.00000000       0.007
   0.08821115  0.02730612  0.00000000       0.007
   0.10291301  0.02730612  0.00000000       0.007
   0.11761487  0.02730612  0.00000000       0.007
  -0.11761487  0.02730612  0.00000000       0.007
  -0.10291301  0.02730612  0.00000000       0.007
  -0.08821115  0.02730612  0.00000000       0.007
  -0.07350929  0.02730612  0.00000000       0.007
  -0.05880743  0.02730612  0.00000000       0.007
  -0.04410558  0.02730612  0.00000000       0.007
  -0.02940372  0.02730612  0.00000000       0.007
  -0.01470186  0.02730612  0.00000000       0.007
   0.00000000  0.04095918  0.00000000       0.007
   0.01470186  0.04095918  0.00000000       0.007
   0.02940372  0.04095918  0.00000000       0.007
   0.04410558  0.04095918  0.00000000       0.007
   0.05880743  0.04095918  0.00000000       0.007
   0.07350929  0.04095918  0.00000000       0.007
   0.08821115  0.04095918  0.00000000       0.007
   0.10291301  0.04095918  0.00000000       0.007
   0.11761487  0.04095918  0.00000000       0.007
  -0.11761487  0.04095918  0.00000000       0.007
  -0.10291301  0.04095918  0.00000000       0.007
  -0.08821115  0.04095918  0.00000000       0.007
  -0.07350929  0.04095918  0.00000000       0.007
  -0.05880743  0.04095918  0.00000000       0.007
  -0.04410558  0.04095918  0.00000000       0.007
  -0.02940372  0.04095918  0.00000000       0.007
  -0.01470186  0.04095918  0.00000000       0.007
   0.00000000  0.05461223  0.00000000       0.007
   0.01470186  0.05461223  0.00000000       0.007
   0.02940372  0.05461223  0.00000000       0.007
   0.04410558  0.05461223  0.00000000       0.007
   0.05880743  0.05461223  0.00000000       0.007
   0.07350929  0.05461223  0.00000000       0.007
   0.08821115  0.05461223  0.00000000       0.007
   0.10291301  0.05461223  0.00000000       0.007
   0.11761487  0.05461223  0.00000000       0.007
  -0.11761487  0.05461223  0.00000000       0.007
  -0.10291301  0.05461223  0.00000000       0.007
  -0.08821115  0.05461223  0.00000000       0.007
  -0.07350929  0.05461223  0.00000000       0.007
  -0.05880743  0.05461223  0.00000000       0.007
  -0.04410558  0.05461223  0.00000000       0.007
  -0.02940372  0.05461223  0.00000000       0.007
  -0.01470186  0.05461223  0.00000000       0.007
   0.00000000  0.06826529  0.00000000       0.007
   0.01470186  0.06826529  0.00000000       0.007
   0.02940372  0.06826529  0.00000000       0.007
   0.04410558  0.06826529  0.00000000       0.007
   0.05880743  0.06826529  0.00000000       0.007
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   0.08821115  0.06826529  0.00000000       0.007
   0.10291301  0.06826529  0.00000000       0.007
   0.11761487  0.06826529  0.00000000       0.007
  -0.11761487  0.06826529  0.00000000       0.007
  -0.10291301  0.06826529  0.00000000       0.007
  -0.08821115  0.06826529  0.00000000       0.007
  -0.07350929  0.06826529  0.00000000       0.007
  -0.05880743  0.06826529  0.00000000       0.007
  -0.04410558  0.06826529  0.00000000       0.007
  -0.02940372  0.06826529  0.00000000       0.007
  -0.01470186  0.06826529  0.00000000       0.007
   0.00000000  0.08191835  0.00000000       0.007
   0.01470186  0.08191835  0.00000000       0.007
   0.02940372  0.08191835  0.00000000       0.007
   0.04410558  0.08191835  0.00000000       0.007
   0.05880743  0.08191835  0.00000000       0.007
   0.07350929  0.08191835  0.00000000       0.007
   0.08821115  0.08191835  0.00000000       0.007
   0.10291301  0.08191835  0.00000000       0.007
   0.11761487  0.08191835  0.00000000       0.007
  -0.11761487  0.08191835  0.00000000       0.007
  -0.10291301  0.08191835  0.00000000       0.007
  -0.08821115  0.08191835  0.00000000       0.007
  -0.07350929  0.08191835  0.00000000       0.007
  -0.05880743  0.08191835  0.00000000       0.007
  -0.04410558  0.08191835  0.00000000       0.007
  -0.02940372  0.08191835  0.00000000       0.007
  -0.01470186  0.08191835  0.00000000       0.007
   0.00000000  0.09557141  0.00000000       0.007
   0.01470186  0.09557141  0.00000000       0.007
   0.02940372  0.09557141  0.00000000       0.007
   0.04410558  0.09557141  0.00000000       0.007
   0.05880743  0.09557141  0.00000000       0.007
   0.07350929  0.09557141  0.00000000       0.007
   0.08821115  0.09557141  0.00000000       0.007
   0.10291301  0.09557141  0.00000000       0.007
   0.11761487  0.09557141  0.00000000       0.007
  -0.11761487  0.09557141  0.00000000       0.007
  -0.10291301  0.09557141  0.00000000       0.007
  -0.08821115  0.09557141  0.00000000       0.007
  -0.07350929  0.09557141  0.00000000       0.007
  -0.05880743  0.09557141  0.00000000       0.007
  -0.04410558  0.09557141  0.00000000       0.007
  -0.02940372  0.09557141  0.00000000       0.007
  -0.01470186  0.09557141  0.00000000       0.007
   0.00000000  0.10922447  0.00000000       0.007
   0.01470186  0.10922447  0.00000000       0.007
   0.02940372  0.10922447  0.00000000       0.007
   0.04410558  0.10922447  0.00000000       0.007
   0.05880743  0.10922447  0.00000000       0.007
   0.07350929  0.10922447  0.00000000       0.007
   0.08821115  0.10922447  0.00000000       0.007
   0.10291301  0.10922447  0.00000000       0.007
   0.11761487  0.10922447  0.00000000       0.007
  -0.11761487  0.10922447  0.00000000       0.007
  -0.10291301  0.10922447  0.00000000       0.007
  -0.08821115  0.10922447  0.00000000       0.007
  -0.07350929  0.10922447  0.00000000       0.007
  -0.05880743  0.10922447  0.00000000       0.007
  -0.04410558  0.10922447  0.00000000       0.007
  -0.02940372  0.10922447  0.00000000       0.007
  -0.01470186  0.10922447  0.00000000       0.007
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.003
   0.05882353  0.00000000  0.00000000       0.007
   0.11764706  0.00000000  0.00000000       0.007
   0.17647059  0.00000000  0.00000000       0.007
   0.23529412  0.00000000  0.00000000       0.007
   0.29411765  0.00000000  0.00000000       0.007
   0.35294118  0.00000000  0.00000000       0.007
   0.41176471  0.00000000  0.00000000       0.007
   0.47058824  0.00000000  0.00000000       0.007
   0.00000000  0.05882353  0.00000000       0.007
   0.05882353  0.05882353  0.00000000       0.007
   0.11764706  0.05882353  0.00000000       0.007
   0.17647059  0.05882353  0.00000000       0.007
   0.23529412  0.05882353  0.00000000       0.007
   0.29411765  0.05882353  0.00000000       0.007
   0.35294118  0.05882353  0.00000000       0.007
   0.41176471  0.05882353  0.00000000       0.007
   0.47058824  0.05882353  0.00000000       0.007
  -0.47058824  0.05882353  0.00000000       0.007
  -0.41176471  0.05882353  0.00000000       0.007
  -0.35294118  0.05882353  0.00000000       0.007
  -0.29411765  0.05882353  0.00000000       0.007
  -0.23529412  0.05882353  0.00000000       0.007
  -0.17647059  0.05882353  0.00000000       0.007
  -0.11764706  0.05882353  0.00000000       0.007
  -0.05882353  0.05882353  0.00000000       0.007
   0.00000000  0.11764706  0.00000000       0.007
   0.05882353  0.11764706  0.00000000       0.007
   0.11764706  0.11764706  0.00000000       0.007
   0.17647059  0.11764706  0.00000000       0.007
   0.23529412  0.11764706  0.00000000       0.007
   0.29411765  0.11764706  0.00000000       0.007
   0.35294118  0.11764706  0.00000000       0.007
   0.41176471  0.11764706  0.00000000       0.007
   0.47058824  0.11764706  0.00000000       0.007
  -0.47058824  0.11764706  0.00000000       0.007
  -0.41176471  0.11764706  0.00000000       0.007
  -0.35294118  0.11764706  0.00000000       0.007
  -0.29411765  0.11764706  0.00000000       0.007
  -0.23529412  0.11764706  0.00000000       0.007
  -0.17647059  0.11764706  0.00000000       0.007
  -0.11764706  0.11764706  0.00000000       0.007
  -0.05882353  0.11764706  0.00000000       0.007
   0.00000000  0.17647059  0.00000000       0.007
   0.05882353  0.17647059  0.00000000       0.007
   0.11764706  0.17647059  0.00000000       0.007
   0.17647059  0.17647059  0.00000000       0.007
   0.23529412  0.17647059  0.00000000       0.007
   0.29411765  0.17647059  0.00000000       0.007
   0.35294118  0.17647059  0.00000000       0.007
   0.41176471  0.17647059  0.00000000       0.007
   0.47058824  0.17647059  0.00000000       0.007
  -0.47058824  0.17647059  0.00000000       0.007
  -0.41176471  0.17647059  0.00000000       0.007
  -0.35294118  0.17647059  0.00000000       0.007
  -0.29411765  0.17647059  0.00000000       0.007
  -0.23529412  0.17647059  0.00000000       0.007
  -0.17647059  0.17647059  0.00000000       0.007
  -0.11764706  0.17647059  0.00000000       0.007
  -0.05882353  0.17647059  0.00000000       0.007
   0.00000000  0.23529412  0.00000000       0.007
   0.05882353  0.23529412  0.00000000       0.007
   0.11764706  0.23529412  0.00000000       0.007
   0.17647059  0.23529412  0.00000000       0.007
   0.23529412  0.23529412  0.00000000       0.007
   0.29411765  0.23529412  0.00000000       0.007
   0.35294118  0.23529412  0.00000000       0.007
   0.41176471  0.23529412  0.00000000       0.007
   0.47058824  0.23529412  0.00000000       0.007
  -0.47058824  0.23529412  0.00000000       0.007
  -0.41176471  0.23529412  0.00000000       0.007
  -0.35294118  0.23529412  0.00000000       0.007
  -0.29411765  0.23529412  0.00000000       0.007
  -0.23529412  0.23529412  0.00000000       0.007
  -0.17647059  0.23529412  0.00000000       0.007
  -0.11764706  0.23529412  0.00000000       0.007
  -0.05882353  0.23529412  0.00000000       0.007
   0.00000000  0.29411765  0.00000000       0.007
   0.05882353  0.29411765  0.00000000       0.007
   0.11764706  0.29411765  0.00000000       0.007
   0.17647059  0.29411765  0.00000000       0.007
   0.23529412  0.29411765  0.00000000       0.007
   0.29411765  0.29411765  0.00000000       0.007
   0.35294118  0.29411765  0.00000000       0.007
   0.41176471  0.29411765  0.00000000       0.007
   0.47058824  0.29411765  0.00000000       0.007
  -0.47058824  0.29411765  0.00000000       0.007
  -0.41176471  0.29411765  0.00000000       0.007
  -0.35294118  0.29411765  0.00000000       0.007
  -0.29411765  0.29411765  0.00000000       0.007
  -0.23529412  0.29411765  0.00000000       0.007
  -0.17647059  0.29411765  0.00000000       0.007
  -0.11764706  0.29411765  0.00000000       0.007
  -0.05882353  0.29411765  0.00000000       0.007
   0.00000000  0.35294118  0.00000000       0.007
   0.05882353  0.35294118  0.00000000       0.007
   0.11764706  0.35294118  0.00000000       0.007
   0.17647059  0.35294118  0.00000000       0.007
   0.23529412  0.35294118  0.00000000       0.007
   0.29411765  0.35294118  0.00000000       0.007
   0.35294118  0.35294118  0.00000000       0.007
   0.41176471  0.35294118  0.00000000       0.007
   0.47058824  0.35294118  0.00000000       0.007
  -0.47058824  0.35294118  0.00000000       0.007
  -0.41176471  0.35294118  0.00000000       0.007
  -0.35294118  0.35294118  0.00000000       0.007
  -0.29411765  0.35294118  0.00000000       0.007
  -0.23529412  0.35294118  0.00000000       0.007
  -0.17647059  0.35294118  0.00000000       0.007
  -0.11764706  0.35294118  0.00000000       0.007
  -0.05882353  0.35294118  0.00000000       0.007
   0.00000000  0.41176471  0.00000000       0.007
   0.05882353  0.41176471  0.00000000       0.007
   0.11764706  0.41176471  0.00000000       0.007
   0.17647059  0.41176471  0.00000000       0.007
   0.23529412  0.41176471  0.00000000       0.007
   0.29411765  0.41176471  0.00000000       0.007
   0.35294118  0.41176471  0.00000000       0.007
   0.41176471  0.41176471  0.00000000       0.007
   0.47058824  0.41176471  0.00000000       0.007
  -0.47058824  0.41176471  0.00000000       0.007
  -0.41176471  0.41176471  0.00000000       0.007
  -0.35294118  0.41176471  0.00000000       0.007
  -0.29411765  0.41176471  0.00000000       0.007
  -0.23529412  0.41176471  0.00000000       0.007
  -0.17647059  0.41176471  0.00000000       0.007
  -0.11764706  0.41176471  0.00000000       0.007
  -0.05882353  0.41176471  0.00000000       0.007
   0.00000000  0.47058824  0.00000000       0.007
   0.05882353  0.47058824  0.00000000       0.007
   0.11764706  0.47058824  0.00000000       0.007
   0.17647059  0.47058824  0.00000000       0.007
   0.23529412  0.47058824  0.00000000       0.007
   0.29411765  0.47058824  0.00000000       0.007
   0.35294118  0.47058824  0.00000000       0.007
   0.41176471  0.47058824  0.00000000       0.007
   0.47058824  0.47058824  0.00000000       0.007
  -0.47058824  0.47058824  0.00000000       0.007
  -0.41176471  0.47058824  0.00000000       0.007
  -0.35294118  0.47058824  0.00000000       0.007
  -0.29411765  0.47058824  0.00000000       0.007
  -0.23529412  0.47058824  0.00000000       0.007
  -0.17647059  0.47058824  0.00000000       0.007
  -0.11764706  0.47058824  0.00000000       0.007
  -0.05882353  0.47058824  0.00000000       0.007
 
 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 :   0.0588 0.0000 0.0000  plane waves:   26535
 k-point  3 :   0.1176 0.0000 0.0000  plane waves:   26555
 k-point  4 :   0.1765 0.0000 0.0000  plane waves:   26543
 k-point  5 :   0.2353 0.0000 0.0000  plane waves:   26540
 k-point  6 :   0.2941 0.0000 0.0000  plane waves:   26528
 k-point  7 :   0.3529 0.0000 0.0000  plane waves:   26538
 k-point  8 :   0.4118 0.0000 0.0000  plane waves:   26508
 k-point  9 :   0.4706 0.0000 0.0000  plane waves:   26456
 k-point 10 :   0.0000 0.0588 0.0000  plane waves:   26565
 k-point 11 :   0.0588 0.0588 0.0000  plane waves:   26536
 k-point 12 :   0.1176 0.0588 0.0000  plane waves:   26554
 k-point 13 :   0.1765 0.0588 0.0000  plane waves:   26535
 k-point 14 :   0.2353 0.0588 0.0000  plane waves:   26522
 k-point 15 :   0.2941 0.0588 0.0000  plane waves:   26522
 k-point 16 :   0.3529 0.0588 0.0000  plane waves:   26535
 k-point 17 :   0.4118 0.0588 0.0000  plane waves:   26504
 k-point 18 :   0.4706 0.0588 0.0000  plane waves:   26479
 k-point 19 :  -0.4706 0.0588 0.0000  plane waves:   26479
 k-point 20 :  -0.4118 0.0588 0.0000  plane waves:   26504
 k-point 21 :  -0.3529 0.0588 0.0000  plane waves:   26535
 k-point 22 :  -0.2941 0.0588 0.0000  plane waves:   26522
 k-point 23 :  -0.2353 0.0588 0.0000  plane waves:   26522
 k-point 24 :  -0.1765 0.0588 0.0000  plane waves:   26535
 k-point 25 :  -0.1176 0.0588 0.0000  plane waves:   26554
 k-point 26 :  -0.0588 0.0588 0.0000  plane waves:   26536
 k-point 27 :   0.0000 0.1176 0.0000  plane waves:   26566
 k-point 28 :   0.0588 0.1176 0.0000  plane waves:   26563
 k-point 29 :   0.1176 0.1176 0.0000  plane waves:   26575
 k-point 30 :   0.1765 0.1176 0.0000  plane waves:   26542
 k-point 31 :   0.2353 0.1176 0.0000  plane waves:   26538
 k-point 32 :   0.2941 0.1176 0.0000  plane waves:   26524
 k-point 33 :   0.3529 0.1176 0.0000  plane waves:   26525
 k-point 34 :   0.4118 0.1176 0.0000  plane waves:   26547
 k-point 35 :   0.4706 0.1176 0.0000  plane waves:   26521
 k-point 36 :  -0.4706 0.1176 0.0000  plane waves:   26521
 k-point 37 :  -0.4118 0.1176 0.0000  plane waves:   26547
 k-point 38 :  -0.3529 0.1176 0.0000  plane waves:   26525
 k-point 39 :  -0.2941 0.1176 0.0000  plane waves:   26524
 k-point 40 :  -0.2353 0.1176 0.0000  plane waves:   26538
 k-point 41 :  -0.1765 0.1176 0.0000  plane waves:   26542
 k-point 42 :  -0.1176 0.1176 0.0000  plane waves:   26575
 k-point 43 :  -0.0588 0.1176 0.0000  plane waves:   26563
 k-point 44 :   0.0000 0.1765 0.0000  plane waves:   26628
 k-point 45 :   0.0588 0.1765 0.0000  plane waves:   26603
 k-point 46 :   0.1176 0.1765 0.0000  plane waves:   26577
 k-point 47 :   0.1765 0.1765 0.0000  plane waves:   26560
 k-point 48 :   0.2353 0.1765 0.0000  plane waves:   26539
 k-point 49 :   0.2941 0.1765 0.0000  plane waves:   26549
 k-point 50 :   0.3529 0.1765 0.0000  plane waves:   26562
 k-point 51 :   0.4118 0.1765 0.0000  plane waves:   26541
 k-point 52 :   0.4706 0.1765 0.0000  plane waves:   26536
 k-point 53 :  -0.4706 0.1765 0.0000  plane waves:   26536
 k-point 54 :  -0.4118 0.1765 0.0000  plane waves:   26541
 k-point 55 :  -0.3529 0.1765 0.0000  plane waves:   26562
 k-point 56 :  -0.2941 0.1765 0.0000  plane waves:   26549
 k-point 57 :  -0.2353 0.1765 0.0000  plane waves:   26539
 k-point 58 :  -0.1765 0.1765 0.0000  plane waves:   26560
 k-point 59 :  -0.1176 0.1765 0.0000  plane waves:   26577
 k-point 60 :  -0.0588 0.1765 0.0000  plane waves:   26603
 k-point 61 :   0.0000 0.2353 0.0000  plane waves:   26596
 k-point 62 :   0.0588 0.2353 0.0000  plane waves:   26613
 k-point 63 :   0.1176 0.2353 0.0000  plane waves:   26577
 k-point 64 :   0.1765 0.2353 0.0000  plane waves:   26553
 k-point 65 :   0.2353 0.2353 0.0000  plane waves:   26546
 k-point 66 :   0.2941 0.2353 0.0000  plane waves:   26582
 k-point 67 :   0.3529 0.2353 0.0000  plane waves:   26563
 k-point 68 :   0.4118 0.2353 0.0000  plane waves:   26580
 k-point 69 :   0.4706 0.2353 0.0000  plane waves:   26579
 k-point 70 :  -0.4706 0.2353 0.0000  plane waves:   26579
 k-point 71 :  -0.4118 0.2353 0.0000  plane waves:   26580
 k-point 72 :  -0.3529 0.2353 0.0000  plane waves:   26563
 k-point 73 :  -0.2941 0.2353 0.0000  plane waves:   26582
 k-point 74 :  -0.2353 0.2353 0.0000  plane waves:   26546
 k-point 75 :  -0.1765 0.2353 0.0000  plane waves:   26553
 k-point 76 :  -0.1176 0.2353 0.0000  plane waves:   26577
 k-point 77 :  -0.0588 0.2353 0.0000  plane waves:   26613
 k-point 78 :   0.0000 0.2941 0.0000  plane waves:   26614
 k-point 79 :   0.0588 0.2941 0.0000  plane waves:   26596
 k-point 80 :   0.1176 0.2941 0.0000  plane waves:   26568
 k-point 81 :   0.1765 0.2941 0.0000  plane waves:   26561
 k-point 82 :   0.2353 0.2941 0.0000  plane waves:   26569
 k-point 83 :   0.2941 0.2941 0.0000  plane waves:   26565
 k-point 84 :   0.3529 0.2941 0.0000  plane waves:   26595
 k-point 85 :   0.4118 0.2941 0.0000  plane waves:   26605
 k-point 86 :   0.4706 0.2941 0.0000  plane waves:   26624
 k-point 87 :  -0.4706 0.2941 0.0000  plane waves:   26624
 k-point 88 :  -0.4118 0.2941 0.0000  plane waves:   26605
 k-point 89 :  -0.3529 0.2941 0.0000  plane waves:   26595
 k-point 90 :  -0.2941 0.2941 0.0000  plane waves:   26565
 k-point 91 :  -0.2353 0.2941 0.0000  plane waves:   26569
 k-point 92 :  -0.1765 0.2941 0.0000  plane waves:   26561
 k-point 93 :  -0.1176 0.2941 0.0000  plane waves:   26568
 k-point 94 :  -0.0588 0.2941 0.0000  plane waves:   26596
 k-point 95 :   0.0000 0.3529 0.0000  plane waves:   26600
 k-point 96 :   0.0588 0.3529 0.0000  plane waves:   26592
 k-point 97 :   0.1176 0.3529 0.0000  plane waves:   26559
 k-point 98 :   0.1765 0.3529 0.0000  plane waves:   26564
 k-point 99 :   0.2353 0.3529 0.0000  plane waves:   26567
 k-point ** :   0.2941 0.3529 0.0000  plane waves:   26595
 k-point ** :   0.3529 0.3529 0.0000  plane waves:   26619
 k-point ** :   0.4118 0.3529 0.0000  plane waves:   26614
 k-point ** :   0.4706 0.3529 0.0000  plane waves:   26672
 k-point ** :  -0.4706 0.3529 0.0000  plane waves:   26672
 k-point ** :  -0.4118 0.3529 0.0000  plane waves:   26614
 k-point ** :  -0.3529 0.3529 0.0000  plane waves:   26619
 k-point ** :  -0.2941 0.3529 0.0000  plane waves:   26595
 k-point ** :  -0.2353 0.3529 0.0000  plane waves:   26567
 k-point ** :  -0.1765 0.3529 0.0000  plane waves:   26564
 k-point ** :  -0.1176 0.3529 0.0000  plane waves:   26559
 k-point ** :  -0.0588 0.3529 0.0000  plane waves:   26592
 k-point ** :   0.0000 0.4118 0.0000  plane waves:   26562
 k-point ** :   0.0588 0.4118 0.0000  plane waves:   26550
 k-point ** :   0.1176 0.4118 0.0000  plane waves:   26584
 k-point ** :   0.1765 0.4118 0.0000  plane waves:   26592
 k-point ** :   0.2353 0.4118 0.0000  plane waves:   26565
 k-point ** :   0.2941 0.4118 0.0000  plane waves:   26587
 k-point ** :   0.3529 0.4118 0.0000  plane waves:   26600
 k-point ** :   0.4118 0.4118 0.0000  plane waves:   26645
 k-point ** :   0.4706 0.4118 0.0000  plane waves:   26678
 k-point ** :  -0.4706 0.4118 0.0000  plane waves:   26678
 k-point ** :  -0.4118 0.4118 0.0000  plane waves:   26645
 k-point ** :  -0.3529 0.4118 0.0000  plane waves:   26600
 k-point ** :  -0.2941 0.4118 0.0000  plane waves:   26587
 k-point ** :  -0.2353 0.4118 0.0000  plane waves:   26565
 k-point ** :  -0.1765 0.4118 0.0000  plane waves:   26592
 k-point ** :  -0.1176 0.4118 0.0000  plane waves:   26584
 k-point ** :  -0.0588 0.4118 0.0000  plane waves:   26550
 k-point ** :   0.0000 0.4706 0.0000  plane waves:   26552
 k-point ** :   0.0588 0.4706 0.0000  plane waves:   26569
 k-point ** :   0.1176 0.4706 0.0000  plane waves:   26559
 k-point ** :   0.1765 0.4706 0.0000  plane waves:   26582
 k-point ** :   0.2353 0.4706 0.0000  plane waves:   26565
 k-point ** :   0.2941 0.4706 0.0000  plane waves:   26585
 k-point ** :   0.3529 0.4706 0.0000  plane waves:   26615
 k-point ** :   0.4118 0.4706 0.0000  plane waves:   26682
 k-point ** :   0.4706 0.4706 0.0000  plane waves:   26688
 k-point ** :  -0.4706 0.4706 0.0000  plane waves:   26688
 k-point ** :  -0.4118 0.4706 0.0000  plane waves:   26682
 k-point ** :  -0.3529 0.4706 0.0000  plane waves:   26615
 k-point ** :  -0.2941 0.4706 0.0000  plane waves:   26585
 k-point ** :  -0.2353 0.4706 0.0000  plane waves:   26565
 k-point ** :  -0.1765 0.4706 0.0000  plane waves:   26582
 k-point ** :  -0.1176 0.4706 0.0000  plane waves:   26559
 k-point ** :  -0.0588 0.4706 0.0000  plane waves:   26569

 maximum and minimum number of plane-waves per node :      3364     3265

 maximum number of plane-waves:     26688
 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   258506. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      93626. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :     109002. kBytes
 
     INWAV:  cpu time    0.0001: real time    0.0003
 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    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.1316: real time    0.1386
    SETDIJ:  cpu time    0.0010: real time    0.0011
     EDDAV:  cpu time    8.6274: real time    8.6534
       DOS:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    8.7625: real time    8.7955

 eigenvalue-minimisations  :  8176
 total energy-change (2. order) : 0.4504352E+03  (-0.1696631E+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 =        -0.00010067
  eigenvalues    EBANDS =      -107.56355181
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       450.43522210 eV

  energy without entropy =      450.43532277  energy(sigma->0) =      450.43527244


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




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


     EDDAV:  cpu time   12.4483: real time   12.4837
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time   12.4490: real time   12.4844

 eigenvalue-minimisations  : 13292
 total energy-change (2. order) :-0.4472885E+03  (-0.4302623E+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 =      -554.85216642
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.14670815 eV

  energy without entropy =        3.14670815  energy(sigma->0) =        3.14670815


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




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


     EDDAV:  cpu time    9.4502: real time    9.4769
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    9.4509: real time    9.4777

 eigenvalue-minimisations  :  9324
 total energy-change (2. order) :-0.8619512E+02  (-0.8597238E+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 =      -641.04728903
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.04841445 eV

  energy without entropy =      -83.04841445  energy(sigma->0) =      -83.04841445


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




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


     EDDAV:  cpu time   11.3742: real time   11.4082
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   11.3750: real time   11.4089

 eigenvalue-minimisations  : 11644
 total energy-change (2. order) :-0.3200065E+01  (-0.3189795E+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 =      -644.24735376
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.24847919 eV

  energy without entropy =      -86.24847919  energy(sigma->0) =      -86.24847919


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




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


     EDDAV:  cpu time   11.6925: real time   11.7266
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4619: real time    0.4632
    MIXING:  cpu time    0.0059: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time   12.1611: real time   12.1972

 eigenvalue-minimisations  : 12308
 total energy-change (2. order) :-0.6676554E-01  (-0.6664397E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5580850 magnetization 

 Broyden mixing:
  rms(total) = 0.14704E+01    rms(broyden)= 0.14704E+01
  rms(prec ) = 0.15080E+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 =      -644.31411931
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31524473 eV

  energy without entropy =      -86.31524473  energy(sigma->0) =      -86.31524473


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




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


    POTLOK:  cpu time    0.1098: real time    0.1105
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time   10.9442: real time   10.9758
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4582: real time    0.4594
    MIXING:  cpu time    0.0060: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time   11.5201: real time   11.5536

 eigenvalue-minimisations  : 11308
 total energy-change (2. order) : 0.3371671E+01  (-0.6223455E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4292554 magnetization 

 Broyden mixing:
  rms(total) = 0.77749E+00    rms(broyden)= 0.77749E+00
  rms(prec ) = 0.79315E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6543
  1.6543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.07999824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21692126
  PAW double counting   =      1984.81799703    -1992.67778845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.41367160
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94357350 eV

  energy without entropy =      -82.94357350  energy(sigma->0) =      -82.94357350


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




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


    POTLOK:  cpu time    0.1076: real time    0.1082
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time   10.6153: real time   10.6454
       DOS:  cpu time    0.0008: real time    0.0009
    CHARGE:  cpu time    0.4602: real time    0.4615
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time   11.1915: real time   11.2235

 eigenvalue-minimisations  : 10832
 total energy-change (2. order) : 0.7985336E+00  (-0.1527577E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942100 magnetization 

 Broyden mixing:
  rms(total) = 0.30438E+00    rms(broyden)= 0.30438E+00
  rms(prec ) = 0.30930E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8126
  1.2254  2.3999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.50612963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22319061
  PAW double counting   =      2901.08213999    -2909.49468024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.64252709
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14503988 eV

  energy without entropy =      -82.14503988  energy(sigma->0) =      -82.14503988


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




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


    POTLOK:  cpu time    0.1116: real time    0.1122
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time   10.9542: real time   10.9858
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4584: real time    0.4599
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   11.5321: real time   11.5659

 eigenvalue-minimisations  : 11296
 total energy-change (2. order) : 0.7798460E-01  (-0.2330565E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3959658 magnetization 

 Broyden mixing:
  rms(total) = 0.76543E-01    rms(broyden)= 0.76543E-01
  rms(prec ) = 0.80423E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7410
  1.1707  2.3232  1.7292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.86388097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96189903
  PAW double counting   =      3467.42421839    -3476.01587165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.76638656
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06705528 eV

  energy without entropy =      -82.06705528  energy(sigma->0) =      -82.06705528


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




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


    POTLOK:  cpu time    0.1081: real time    0.1087
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time   10.7716: real time   10.8057
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4578: real time    0.4591
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   11.3468: real time   11.3828

 eigenvalue-minimisations  : 10924
 total energy-change (2. order) : 0.1059437E-01  (-0.3180539E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3941723 magnetization 

 Broyden mixing:
  rms(total) = 0.20507E-01    rms(broyden)= 0.20506E-01
  rms(prec ) = 0.26425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6613
  2.4724  1.1112  1.1112  1.9503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.45913020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95167827
  PAW double counting   =      3508.58673594    -3517.14749870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.18121271
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05646091 eV

  energy without entropy =      -82.05646091  energy(sigma->0) =      -82.05646091


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




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


    POTLOK:  cpu time    0.1082: real time    0.1087
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time   11.1791: real time   11.2215
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.5063: real time    0.5077
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   11.8021: real time   11.8465

 eigenvalue-minimisations  : 11632
 total energy-change (2. order) : 0.3880755E-02  (-0.2751071E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3938376 magnetization 

 Broyden mixing:
  rms(total) = 0.11228E-01    rms(broyden)= 0.11228E-01
  rms(prec ) = 0.17228E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6827
  2.3113  2.3113  1.0469  1.3720  1.3720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.50351124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99381970
  PAW double counting   =      3533.73648870    -3542.29345375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.17889005
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05258015 eV

  energy without entropy =      -82.05258015  energy(sigma->0) =      -82.05258015


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




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


    POTLOK:  cpu time    0.1087: real time    0.1094
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time   10.3491: real time   10.3938
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4606: real time    0.4619
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   10.9269: real time   10.9737

 eigenvalue-minimisations  : 10444
 total energy-change (2. order) : 0.1919633E-02  (-0.3471255E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942823 magnetization 

 Broyden mixing:
  rms(total) = 0.86527E-02    rms(broyden)= 0.86527E-02
  rms(prec ) = 0.12113E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7589
  3.1346  2.5526  1.7196  1.0455  1.0507  1.0507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.33128194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01855164
  PAW double counting   =      3520.13362350    -3528.68491103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.37960919
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05066052 eV

  energy without entropy =      -82.05066052  energy(sigma->0) =      -82.05066052


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




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


    POTLOK:  cpu time    0.1108: real time    0.1114
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time   10.3635: real time   10.4001
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4592: real time    0.4604
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   10.9410: real time   10.9793

 eigenvalue-minimisations  : 10484
 total energy-change (2. order) : 0.2721607E-03  (-0.1808729E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3929111 magnetization 

 Broyden mixing:
  rms(total) = 0.44186E-02    rms(broyden)= 0.44185E-02
  rms(prec ) = 0.64804E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9390
  3.8975  2.6838  1.8908  1.8908  0.9520  1.1290  1.1290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.33950844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06087122
  PAW double counting   =      3524.39998674    -3532.95060443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.41409995
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05038836 eV

  energy without entropy =      -82.05038836  energy(sigma->0) =      -82.05038836


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




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


    POTLOK:  cpu time    0.1093: real time    0.1099
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    9.8027: real time    9.8394
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4595: real time    0.4607
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time   10.3814: real time   10.4198

 eigenvalue-minimisations  :  9836
 total energy-change (2. order) :-0.1437054E-02  (-0.5704135E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926308 magnetization 

 Broyden mixing:
  rms(total) = 0.32732E-02    rms(broyden)= 0.32732E-02
  rms(prec ) = 0.40495E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0425
  5.3937  2.4581  2.4581  1.7158  0.9389  1.1619  1.1068  1.1068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.33184164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06489609
  PAW double counting   =      3520.26803934    -3528.81566222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.43022347
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05182541 eV

  energy without entropy =      -82.05182541  energy(sigma->0) =      -82.05182541


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




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


    POTLOK:  cpu time    0.1097: real time    0.1102
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time   10.0104: real time   10.1868
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4584: real time    0.4595
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   10.5892: real time   10.7671

 eigenvalue-minimisations  : 10068
 total energy-change (2. order) :-0.7125305E-03  (-0.1634709E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926878 magnetization 

 Broyden mixing:
  rms(total) = 0.14869E-02    rms(broyden)= 0.14869E-02
  rms(prec ) = 0.20024E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2243
  6.5742  3.0369  2.3296  2.2200  1.5034  1.1560  1.1560  0.9571  1.0856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.26354665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.07044264
  PAW double counting   =      3520.61102549    -3529.15990409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.50352182
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05253794 eV

  energy without entropy =      -82.05253794  energy(sigma->0) =      -82.05253794


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




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


    POTLOK:  cpu time    0.1085: real time    0.1091
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    9.5754: real time    9.6092
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4598: real time    0.4609
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   10.1524: real time   10.1880

 eigenvalue-minimisations  :  9440
 total energy-change (2. order) :-0.8559404E-03  (-0.1033708E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927264 magnetization 

 Broyden mixing:
  rms(total) = 0.86795E-03    rms(broyden)= 0.86795E-03
  rms(prec ) = 0.10623E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2309
  7.2139  3.3649  2.5042  2.0536  1.7116  1.1513  1.1513  1.2235  0.9552  0.9798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.28410502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06725834
  PAW double counting   =      3520.30959928    -3528.85905729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.48005568
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05339388 eV

  energy without entropy =      -82.05339388  energy(sigma->0) =      -82.05339388


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




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


    POTLOK:  cpu time    0.1081: real time    0.1087
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    9.7838: real time    9.8187
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4605: real time    0.4616
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time   10.3617: real time   10.3983

 eigenvalue-minimisations  :  9664
 total energy-change (2. order) :-0.3628791E-03  (-0.2334619E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926828 magnetization 

 Broyden mixing:
  rms(total) = 0.63813E-03    rms(broyden)= 0.63813E-03
  rms(prec ) = 0.75160E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3950
  7.8327  4.3412  2.5988  2.5988  2.0673  1.5944  1.1503  1.1503  1.0832  1.0079
  0.9201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.55096413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06814225
  PAW double counting   =      3520.79712865    -3529.34662013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.21440988
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05375676 eV

  energy without entropy =      -82.05375676  energy(sigma->0) =      -82.05375676


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




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


    POTLOK:  cpu time    0.1067: real time    0.1073
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    9.1025: real time    9.1365
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4635: real time    0.4648
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    9.6828: real time    9.7186

 eigenvalue-minimisations  :  8852
 total energy-change (2. order) :-0.3433520E-03  (-0.6410337E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926181 magnetization 

 Broyden mixing:
  rms(total) = 0.47092E-03    rms(broyden)= 0.47092E-03
  rms(prec ) = 0.50690E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3960
  7.9010  5.0655  2.8060  2.5535  1.7896  1.6638  1.6638  1.1608  1.1608  0.9424
  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   =    -17283.69197375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06783389
  PAW double counting   =      3520.80514217    -3529.35388502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.07418389
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05410011 eV

  energy without entropy =      -82.05410011  energy(sigma->0) =      -82.05410011


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




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


    POTLOK:  cpu time    0.1089: real time    0.1096
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    9.9094: real time    9.9446
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.4600: real time    0.4612
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time   10.4867: real time   10.5240

 eigenvalue-minimisations  :  9944
 total energy-change (2. order) :-0.5451533E-04  (-0.6807840E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926646 magnetization 

 Broyden mixing:
  rms(total) = 0.15697E-03    rms(broyden)= 0.15697E-03
  rms(prec ) = 0.19522E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3909
  8.1786  5.3033  2.9258  2.6069  2.1036  2.1036  1.4258  1.1853  1.1853  0.9607
  0.9607  1.0707  1.0707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.75739514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06764355
  PAW double counting   =      3520.71279429    -3529.26179690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.00836692
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05415463 eV

  energy without entropy =      -82.05415463  energy(sigma->0) =      -82.05415463


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




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


    POTLOK:  cpu time    0.1083: real time    0.1090
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    9.2923: real time    9.3275
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4605: real time    0.4616
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    9.8726: real time    9.9096

 eigenvalue-minimisations  :  9096
 total energy-change (2. order) :-0.4436070E-04  (-0.3857559E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926553 magnetization 

 Broyden mixing:
  rms(total) = 0.73256E-04    rms(broyden)= 0.73256E-04
  rms(prec ) = 0.10068E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3852
  8.0313  5.9362  3.0657  2.7447  2.5675  1.8715  1.5841  1.1982  1.1982  0.9456
  1.0192  1.0754  1.0775  1.0775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.77139357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06724715
  PAW double counting   =      3520.67784135    -3529.22683993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.99402048
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05419899 eV

  energy without entropy =      -82.05419899  energy(sigma->0) =      -82.05419899


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




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


    POTLOK:  cpu time    0.1090: real time    0.1094
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    8.9830: real time    9.1572
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4593: real time    0.4604
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    9.5621: real time    9.7378

 eigenvalue-minimisations  :  8684
 total energy-change (2. order) :-0.1791061E-04  (-0.9272850E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926538 magnetization 

 Broyden mixing:
  rms(total) = 0.45960E-04    rms(broyden)= 0.45960E-04
  rms(prec ) = 0.63476E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4341
  8.1406  6.3890  3.8588  2.8231  2.3961  2.0043  2.0043  1.4073  1.1946  1.1946
  1.1067  1.1067  0.9514  0.9669  0.9669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.79972688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06735044
  PAW double counting   =      3520.68627045    -3529.23532424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.96575316
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05421690 eV

  energy without entropy =      -82.05421690  energy(sigma->0) =      -82.05421690


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




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


    POTLOK:  cpu time    0.1088: real time    0.1094
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    8.5517: real time    8.5765
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4595: real time    0.4610
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    9.1295: real time    9.1565

 eigenvalue-minimisations  :  8048
 total energy-change (2. order) :-0.1154922E-04  (-0.4893530E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926513 magnetization 

 Broyden mixing:
  rms(total) = 0.24492E-04    rms(broyden)= 0.24492E-04
  rms(prec ) = 0.32690E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4746
  8.0895  7.0958  4.4730  2.8651  2.4965  2.4965  1.8035  1.6211  1.2094  1.2094
  1.1631  1.1631  1.0110  1.0110  0.9579  0.9271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82156250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734248
  PAW double counting   =      3520.66142210    -3529.21042868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94396833
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422845 eV

  energy without entropy =      -82.05422845  energy(sigma->0) =      -82.05422845


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




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


    POTLOK:  cpu time    0.1090: real time    0.1096
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    8.1409: real time    8.1640
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4595: real time    0.4606
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    8.7192: real time    8.7441

 eigenvalue-minimisations  :  7428
 total energy-change (2. order) :-0.4033816E-05  (-0.4837567E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926498 magnetization 

 Broyden mixing:
  rms(total) = 0.26403E-04    rms(broyden)= 0.26403E-04
  rms(prec ) = 0.29119E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5576
  7.9342  7.9342  4.9628  3.2716  2.6654  2.5546  2.2396  1.8324  1.5290  1.1929
  1.1929  1.1636  1.1636  0.9714  0.9714  0.9782  0.9221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83190852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734616
  PAW double counting   =      3520.70797332    -3529.25696792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93364201
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423248 eV

  energy without entropy =      -82.05423248  energy(sigma->0) =      -82.05423248


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




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


    POTLOK:  cpu time    0.1095: real time    0.1100
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    7.8802: real time    7.9024
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4639: real time    0.4652
    MIXING:  cpu time    0.0091: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    8.4656: real time    8.4895

 eigenvalue-minimisations  :  7104
 total energy-change (2. order) :-0.2369315E-05  (-0.2982824E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926520 magnetization 

 Broyden mixing:
  rms(total) = 0.78938E-05    rms(broyden)= 0.78933E-05
  rms(prec ) = 0.88104E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5333
  8.2095  8.2095  5.3730  3.5075  2.7034  2.5187  2.2521  1.8788  1.5429  1.2024
  1.2024  1.1563  1.1563  0.9913  0.9814  0.9814  0.8658  0.8658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83929240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06737491
  PAW double counting   =      3520.69116856    -3529.24017726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92627515
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423485 eV

  energy without entropy =      -82.05423485  energy(sigma->0) =      -82.05423485


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




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


    POTLOK:  cpu time    0.1111: real time    0.1117
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    8.4750: real time    8.4988
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4590: real time    0.4602
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    9.0542: real time    9.0799

 eigenvalue-minimisations  :  7928
 total energy-change (2. order) :-0.3192977E-06  (-0.3263871E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926514 magnetization 

 Broyden mixing:
  rms(total) = 0.80892E-05    rms(broyden)= 0.80890E-05
  rms(prec ) = 0.86152E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5475
  8.7650  8.3162  5.6290  3.8332  2.8047  2.4236  2.2615  1.9377  1.6027  1.3252
  1.3252  1.1706  1.1706  1.1035  0.9594  0.9594  0.9890  0.9495  0.8768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84016361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736943
  PAW double counting   =      3520.69013738    -3529.23914805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92539681
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423517 eV

  energy without entropy =      -82.05423517  energy(sigma->0) =      -82.05423517


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




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


    POTLOK:  cpu time    0.1098: real time    0.1103
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    7.7919: real time    7.8139
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4629: real time    0.4641
    MIXING:  cpu time    0.0095: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    8.3770: real time    8.4007

 eigenvalue-minimisations  :  6980
 total energy-change (2. order) :-0.2361521E-06  (-0.1475663E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926515 magnetization 

 Broyden mixing:
  rms(total) = 0.43236E-05    rms(broyden)= 0.43236E-05
  rms(prec ) = 0.45758E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5641
  9.2315  8.2861  5.7918  4.1100  2.7211  2.7211  2.5362  1.9760  1.9760  1.4591
  1.1864  1.1864  1.1817  1.1817  1.0834  0.9844  0.9844  0.9506  0.8670  0.8670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84009904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736585
  PAW double counting   =      3520.69225643    -3529.24126370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92546143
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423541 eV

  energy without entropy =      -82.05423541  energy(sigma->0) =      -82.05423541


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




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


    POTLOK:  cpu time    0.1105: real time    0.1110
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    8.1043: real time    8.1266
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4610: real time    0.4621
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    8.6877: real time    8.7117

 eigenvalue-minimisations  :  7408
 total energy-change (2. order) :-0.1061157E-06  (-0.1349658E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926509 magnetization 

 Broyden mixing:
  rms(total) = 0.20695E-05    rms(broyden)= 0.20694E-05
  rms(prec ) = 0.21352E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5070
  9.3356  8.2487  5.8217  4.1120  2.9277  2.6061  2.3993  2.1036  1.8747  1.3717
  1.3717  1.1827  1.1827  1.2155  1.1268  1.1268  1.0596  0.9422  0.9422  0.9356
  0.7598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83983989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736355
  PAW double counting   =      3520.68985087    -3529.23885687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92571966
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423551 eV

  energy without entropy =      -82.05423551  energy(sigma->0) =      -82.05423551


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




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


    POTLOK:  cpu time    0.1134: real time    0.1140
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    9.3750: real time    9.4001
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4620: real time    0.4631
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    9.9600: real time    9.9868

 eigenvalue-minimisations  :  8972
 total energy-change (2. order) :-0.1297485E-07  (-0.1228842E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926512 magnetization 

 Broyden mixing:
  rms(total) = 0.49240E-06    rms(broyden)= 0.49230E-06
  rms(prec ) = 0.53862E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5017
  9.4050  8.2681  5.8923  4.2963  3.0883  2.7724  2.3557  2.3557  1.8228  1.8228
  1.3752  1.3752  1.1744  1.1744  1.1101  1.1101  1.1124  0.9639  0.9537  0.9312
  0.9312  0.7471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83991085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736246
  PAW double counting   =      3520.68968268    -3529.23868936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92564694
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423553 eV

  energy without entropy =      -82.05423553  energy(sigma->0) =      -82.05423553


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




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


    POTLOK:  cpu time    0.1114: real time    0.1120
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    7.6668: real time    7.6873
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4617: real time    0.4628
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    8.2509: real time    8.2731

 eigenvalue-minimisations  :  6860
 total energy-change (2. order) :-0.1158060E-07  (-0.6822919E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926513 magnetization 

 Broyden mixing:
  rms(total) = 0.30352E-06    rms(broyden)= 0.30352E-06
  rms(prec ) = 0.31909E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4644
  9.4031  8.2909  5.8953  4.3999  3.2742  2.7312  2.4603  2.3374  1.8534  1.8534
  1.4014  1.1774  1.1774  1.1897  1.1897  1.2021  1.2021  1.0543  0.9592  0.9592
  0.9919  0.9252  0.7523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83983864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736100
  PAW double counting   =      3520.68990021    -3529.23890709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92571750
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423554 eV

  energy without entropy =      -82.05423554  energy(sigma->0) =      -82.05423554


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




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


    POTLOK:  cpu time    0.1129: real time    0.1137
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    8.2492: real time    8.2713
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    8.3643: real time    8.3871

 eigenvalue-minimisations  :  7536
 total energy-change (2. order) :-0.2116394E-08  (-0.8985907E-12)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926513 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83984677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736166
  PAW double counting   =      3520.69004265    -3529.23904962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92570994
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423554 eV

  energy without entropy =      -82.05423554  energy(sigma->0) =      -82.05423554


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




 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 :  -3.0732     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       1.3732      0.00000
     24       1.5920      0.00000
     25       1.9580      0.00000
     26       2.3840      0.00000
     27       2.4707      0.00000
     28       2.6970      0.00000

 k-point     2 :       0.0588    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6927      2.00000
      2     -21.3641      2.00000
      3     -20.6178      2.00000
      4     -20.5751      2.00000
      5     -17.0893      2.00000
      6     -15.6188      2.00000
      7     -15.0008      2.00000
      8     -13.4268      2.00000
      9     -12.6174      2.00000
     10     -12.1024      2.00000
     11     -11.0093      2.00000
     12     -10.9403      2.00000
     13      -9.9359      2.00000
     14      -9.3565      2.00000
     15      -8.5242      2.00000
     16      -7.7327      2.00000
     17      -5.0881      2.00000
     18      -4.0672      2.00000
     19      -3.7656      2.00000
     20      -3.1883      2.00000
     21       0.5017      0.00000
     22       0.5824      0.00000
     23       1.4053      0.00000
     24       1.6229      0.00000
     25       1.9883      0.00000
     26       2.4116      0.00000
     27       2.5428      0.00000
     28       2.7745      0.00000

 k-point     3 :       0.1176    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6215      2.00000
      2     -21.3120      2.00000
      3     -20.9492      2.00000
      4     -20.5837      2.00000
      5     -16.6392      2.00000
      6     -15.8828      2.00000
      7     -15.2841      2.00000
      8     -13.2885      2.00000
      9     -12.5589      2.00000
     10     -11.7853      2.00000
     11     -10.9513      2.00000
     12     -10.6910      2.00000
     13      -9.9863      2.00000
     14      -9.4778      2.00000
     15      -8.6553      2.00000
     16      -7.8315      2.00000
     17      -5.0487      2.00000
     18      -4.1386      2.00000
     19      -3.8846      2.00000
     20      -3.2506      2.00000
     21       0.5635      0.00000
     22       0.6628      0.00000
     23       1.5018      0.00000
     24       1.7159      0.00000
     25       2.0795      0.00000
     26       2.4955      0.00000
     27       2.7502      0.00000
     28       2.9141      0.00000

 k-point     4 :       0.1765    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5030      2.00000
      2     -21.4288      2.00000
      3     -21.2273      2.00000
      4     -20.5318      2.00000
      5     -16.2254      2.00000
      6     -16.0373      2.00000
      7     -15.6490      2.00000
      8     -13.1131      2.00000
      9     -12.4645      2.00000
     10     -11.3689      2.00000
     11     -10.8592      2.00000
     12     -10.3372      2.00000
     13     -10.0816      2.00000
     14      -9.6556      2.00000
     15      -8.8520      2.00000
     16      -7.9740      2.00000
     17      -4.9799      2.00000
     18      -4.2704      2.00000
     19      -4.0652      2.00000
     20      -3.3509      2.00000
     21       0.6721      0.00000
     22       0.7996      0.00000
     23       1.6629      0.00000
     24       1.8719      0.00000
     25       2.2323      0.00000
     26       2.6373      0.00000
     27       3.0416      0.00000
     28       3.0666      0.00000

 k-point     5 :       0.2353    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3376      2.00000
      2     -21.9419      2.00000
      3     -21.1134      2.00000
      4     -20.4701      2.00000
      5     -16.5795      2.00000
      6     -16.0374      2.00000
      7     -15.3630      2.00000
      8     -12.9121      2.00000
      9     -12.3402      2.00000
     10     -10.9653      2.00000
     11     -10.7435      2.00000
     12     -10.2332      2.00000
     13      -9.9404      2.00000
     14      -9.8325      2.00000
     15      -9.0838      2.00000
     16      -8.1398      2.00000
     17      -4.8805      2.00000
     18      -4.4613      2.00000
     19      -4.2856      2.00000
     20      -3.4827      2.00000
     21       0.8330      0.00000
     22       0.9963      0.00000
     23       1.8887      0.00000
     24       2.0915      0.00000
     25       2.4481      0.00000
     26       2.8355      0.00000
     27       3.1950      0.00000
     28       3.3873      0.00000

 k-point     6 :       0.2941    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1258      2.00000
      2     -22.4530      2.00000
      3     -20.9760      2.00000
      4     -20.4114      2.00000
      5     -16.8986      2.00000
      6     -16.4138      2.00000
      7     -14.6622      2.00000
      8     -12.6845      2.00000
      9     -12.1992      2.00000
     10     -10.7725      2.00000
     11     -10.6299      2.00000
     12     -10.4441      2.00000
     13      -9.8440      2.00000
     14      -9.5579      2.00000
     15      -9.3036      2.00000
     16      -8.3193      2.00000
     17      -4.7532      2.00000
     18      -4.6863      2.00000
     19      -4.5211      2.00000
     20      -3.6361      2.00000
     21       1.0500      0.00000
     22       1.2552      0.00000
     23       2.1794      0.00000
     24       2.3745      0.00000
     25       2.7280      0.00000
     26       3.0706      0.00000
     27       3.3478      0.00000
     28       3.5291      0.00000

 k-point     7 :       0.3529    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8683      2.00000
      2     -22.9444      2.00000
      3     -20.8237      2.00000
      4     -20.3730      2.00000
      5     -17.1462      2.00000
      6     -16.7528      2.00000
      7     -13.9680      2.00000
      8     -12.4290      2.00000
      9     -12.0751      2.00000
     10     -10.9139      2.00000
     11     -10.6914      2.00000
     12     -10.5755      2.00000
     13      -9.5911      2.00000
     14      -9.4361      2.00000
     15      -9.2418      2.00000
     16      -8.5168      2.00000
     17      -4.8993      2.00000
     18      -4.7464      2.00000
     19      -4.6052      2.00000
     20      -3.7996      2.00000
     21       1.3227      0.00000
     22       1.5764      0.00000
     23       2.5351      0.00000
     24       2.7178      0.00000
     25       3.0726      0.00000
     26       3.1859      0.00000
     27       3.2186      0.00000
     28       3.5583      0.00000

 k-point     8 :       0.4118    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5660      2.00000
      2     -23.4063      2.00000
      3     -20.6695      2.00000
      4     -20.3740      2.00000
      5     -17.2931      2.00000
      6     -17.0321      2.00000
      7     -13.3106      2.00000
      8     -12.1464      2.00000
      9     -12.0560      2.00000
     10     -11.1997      2.00000
     11     -10.8923      2.00000
     12     -10.6415      2.00000
     13      -9.4048      2.00000
     14      -9.2869      2.00000
     15      -9.0369      2.00000
     16      -8.7415      2.00000
     17      -5.0506      2.00000
     18      -4.9361      2.00000
     19      -4.4462      2.00000
     20      -3.9638      2.00000
     21       1.6452      0.00000
     22       1.9574      0.00000
     23       2.7721      0.00000
     24       2.9556      0.00000
     25       3.0624      0.00000
     26       3.2424      0.00000
     27       3.4049      0.00000
     28       3.4805      0.00000

 k-point     9 :       0.4706    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2202      2.00000
      2     -23.8328      2.00000
      3     -20.5307      2.00000
      4     -20.4272      2.00000
      5     -17.3209      2.00000
      6     -17.2289      2.00000
      7     -12.7267      2.00000
      8     -12.2761      2.00000
      9     -11.8408      2.00000
     10     -11.5202      2.00000
     11     -10.9190      2.00000
     12     -10.7928      2.00000
     13      -9.2296      2.00000
     14      -9.0641      2.00000
     15      -8.9891      2.00000
     16      -8.9745      2.00000
     17      -5.1076      2.00000
     18      -5.0643      2.00000
     19      -4.2849      2.00000
     20      -4.1248      2.00000
     21       2.0037      0.00000
     22       2.3800      0.00000
     23       2.3941      0.00000
     24       2.8803      0.00000
     25       3.1080      0.00000
     26       3.2428      0.00000
     27       3.4406      0.00000
     28       3.6424      0.00000

 k-point    10 :       0.0000    0.0588    0.0000
  band No.  band energies     occupation 
      1     -25.6974      2.00000
      2     -21.5739      2.00000
      3     -20.4555      2.00000
      4     -20.4103      2.00000
      5     -17.2564      2.00000
      6     -15.7070      2.00000
      7     -14.6839      2.00000
      8     -13.4568      2.00000
      9     -12.6984      2.00000
     10     -12.3068      2.00000
     11     -11.0122      2.00000
     12     -10.9263      2.00000
     13      -9.9076      2.00000
     14      -9.2953      2.00000
     15      -8.5267      2.00000
     16      -7.6849      2.00000
     17      -5.1189      2.00000
     18      -4.0527      2.00000
     19      -3.7364      2.00000
     20      -3.1846      2.00000
     21       0.4980      0.00000
     22       0.5714      0.00000
     23       1.4003      0.00000
     24       1.6186      0.00000
     25       1.9786      0.00000
     26       2.4096      0.00000
     27       2.4923      0.00000
     28       2.6236      0.00000

 k-point    11 :       0.0588    0.0588    0.0000
  band No.  band energies     occupation 
      1     -25.6737      2.00000
      2     -21.5555      2.00000
      3     -20.5599      2.00000
      4     -20.4457      2.00000
      5     -17.0815      2.00000
      6     -15.8074      2.00000
      7     -14.7975      2.00000
      8     -13.3966      2.00000
      9     -12.6774      2.00000
     10     -12.1885      2.00000
     11     -10.9951      2.00000
     12     -10.8354      2.00000
     13      -9.9232      2.00000
     14      -9.3373      2.00000
     15      -8.5704      2.00000
     16      -7.7195      2.00000
     17      -5.1069      2.00000
     18      -4.0743      2.00000
     19      -3.7776      2.00000
     20      -3.2061      2.00000
     21       0.5180      0.00000
     22       0.5978      0.00000
     23       1.4324      0.00000
     24       1.6496      0.00000
     25       2.0087      0.00000
     26       2.4371      0.00000
     27       2.5592      0.00000
     28       2.6881      0.00000

 k-point    12 :       0.1176    0.0588    0.0000
  band No.  band energies     occupation 
      1     -25.6025      2.00000
      2     -21.5010      2.00000
      3     -20.9334      2.00000
      4     -20.4184      2.00000
      5     -16.6336      2.00000
      6     -16.0635      2.00000
      7     -15.0829      2.00000
      8     -13.2545      2.00000
      9     -12.6152      2.00000
     10     -11.8764      2.00000
     11     -10.9462      2.00000
     12     -10.5876      2.00000
     13      -9.9726      2.00000
     14      -9.4568      2.00000
     15      -8.6934      2.00000
     16      -7.8170      2.00000
     17      -5.0697      2.00000
     18      -4.1452      2.00000
     19      -3.8955      2.00000
     20      -3.2696      2.00000
     21       0.5802      0.00000
     22       0.6776      0.00000
     23       1.5289      0.00000
     24       1.7427      0.00000
     25       2.0992      0.00000
     26       2.5210      0.00000
     27       2.7486      0.00000
     28       2.8507      0.00000

 k-point    13 :       0.1765    0.0588    0.0000
  band No.  band energies     occupation 
      1     -25.4841      2.00000
      2     -21.4127      2.00000
      3     -21.4117      2.00000
      4     -20.3790      2.00000
      5     -16.3913      2.00000
      6     -16.0353      2.00000
      7     -15.4526      2.00000
      8     -13.0761      2.00000
      9     -12.5144      2.00000
     10     -11.4588      2.00000
     11     -10.8744      2.00000
     12     -10.2425      2.00000
     13     -10.0609      2.00000
     14      -9.6317      2.00000
     15      -8.8751      2.00000
     16      -7.9607      2.00000
     17      -5.0039      2.00000
     18      -4.2759      2.00000
     19      -4.0745      2.00000
     20      -3.3716      2.00000
     21       0.6894      0.00000
     22       0.8134      0.00000
     23       1.6899      0.00000
     24       1.8988      0.00000
     25       2.2509      0.00000
     26       2.6630      0.00000
     27       3.0194      0.00000
     28       3.0345      0.00000

 k-point    14 :       0.2353    0.0588    0.0000
  band No.  band energies     occupation 
      1     -25.3187      2.00000
      2     -21.9250      2.00000
      3     -21.2909      2.00000
      4     -20.3377      2.00000
      5     -16.7225      2.00000
      6     -15.8492      2.00000
      7     -15.3664      2.00000
      8     -12.8736      2.00000
      9     -12.3806      2.00000
     10     -11.0377      2.00000
     11     -10.8053      2.00000
     12     -10.1813      2.00000
     13      -9.9129      2.00000
     14      -9.7630      2.00000
     15      -9.0880      2.00000
     16      -8.1306      2.00000
     17      -4.9077      2.00000
     18      -4.4651      2.00000
     19      -4.2932      2.00000
     20      -3.5053      2.00000
     21       0.8510      0.00000
     22       1.0087      0.00000
     23       1.9155      0.00000
     24       2.1184      0.00000
     25       2.4653      0.00000
     26       2.8609      0.00000
     27       3.2004      0.00000
     28       3.2930      0.00000

 k-point    15 :       0.2941    0.0588    0.0000
  band No.  band energies     occupation 
      1     -25.1070      2.00000
      2     -22.4357      2.00000
      3     -21.1426      2.00000
      4     -20.3096      2.00000
      5     -17.0081      2.00000
      6     -16.2381      2.00000
      7     -14.6736      2.00000
      8     -12.6456      2.00000
      9     -12.2279      2.00000
     10     -10.8031      2.00000
     11     -10.7944      2.00000
     12     -10.2911      2.00000
     13      -9.8899      2.00000
     14      -9.4691      2.00000
     15      -9.2942      2.00000
     16      -8.3144      2.00000
     17      -4.7834      2.00000
     18      -4.6883      2.00000
     19      -4.5273      2.00000
     20      -3.6607      2.00000
     21       1.0687      0.00000
     22       1.2658      0.00000
     23       2.2061      0.00000
     24       2.4015      0.00000
     25       2.7437      0.00000
     26       3.0856      0.00000
     27       3.3280      0.00000
     28       3.5645      0.00000

 k-point    16 :       0.3529    0.0588    0.0000
  band No.  band energies     occupation 
      1     -24.8496      2.00000
      2     -22.9268      2.00000
      3     -20.9739      2.00000
      4     -20.3137      2.00000
      5     -17.2107      2.00000
      6     -16.5955      2.00000
      7     -13.9905      2.00000
      8     -12.3904      2.00000
      9     -12.0952      2.00000
     10     -10.9163      2.00000
     11     -10.8974      2.00000
     12     -10.3682      2.00000
     13      -9.6521      2.00000
     14      -9.4224      2.00000
     15      -9.1800      2.00000
     16      -8.5139      2.00000
     17      -4.9001      2.00000
     18      -4.7514      2.00000
     19      -4.6377      2.00000
     20      -3.8262      2.00000
     21       1.3419      0.00000
     22       1.5851      0.00000
     23       2.5616      0.00000
     24       2.7437      0.00000
     25       3.0862      0.00000
     26       3.0925      0.00000
     27       3.3385      0.00000
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 k-point    17 :       0.4118    0.0588    0.0000
  band No.  band energies     occupation 
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 k-point    18 :       0.4706    0.0588    0.0000
  band No.  band energies     occupation 
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 k-point    19 :      -0.4706    0.0588    0.0000
  band No.  band energies     occupation 
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     25       3.1239      0.00000
     26       3.2636      0.00000
     27       3.4666      0.00000
     28       3.6698      0.00000

 k-point    20 :      -0.4118    0.0588    0.0000
  band No.  band energies     occupation 
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     25       3.0965      0.00000
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     27       3.3990      0.00000
     28       3.4920      0.00000

 k-point    21 :      -0.3529    0.0588    0.0000
  band No.  band energies     occupation 
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     17      -4.9002      2.00000
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     21       1.3418      0.00000
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     25       3.0862      0.00000
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     27       3.3390      0.00000
     28       3.5871      0.00000

 k-point    22 :      -0.2941    0.0588    0.0000
  band No.  band energies     occupation 
      1     -25.1070      2.00000
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     26       3.0852      0.00000
     27       3.3275      0.00000
     28       3.5644      0.00000

 k-point    23 :      -0.2353    0.0588    0.0000
  band No.  band energies     occupation 
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     27       3.2002      0.00000
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 k-point    24 :      -0.1765    0.0588    0.0000
  band No.  band energies     occupation 
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     27       3.0195      0.00000
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 k-point    25 :      -0.1176    0.0588    0.0000
  band No.  band energies     occupation 
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 k-point    26 :      -0.0588    0.0588    0.0000
  band No.  band energies     occupation 
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 k-point    27 :       0.0000    0.1176    0.0000
  band No.  band energies     occupation 
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 k-point    28 :       0.0588    0.1176    0.0000
  band No.  band energies     occupation 
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 k-point    29 :       0.1176    0.1176    0.0000
  band No.  band energies     occupation 
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 k-point    30 :       0.1765    0.1176    0.0000
  band No.  band energies     occupation 
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     27       2.9570      0.00000
     28       3.0375      0.00000

 k-point    31 :       0.2353    0.1176    0.0000
  band No.  band energies     occupation 
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     25       2.5138      0.00000
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     27       3.1894      0.00000
     28       3.2138      0.00000

 k-point    32 :       0.2941    0.1176    0.0000
  band No.  band energies     occupation 
      1     -25.0507      2.00000
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     10     -11.0620      2.00000
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     21       1.1258      0.00000
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     25       2.7864      0.00000
     26       3.1110      0.00000
     27       3.3242      0.00000
     28       3.4547      0.00000

 k-point    33 :       0.3529    0.1176    0.0000
  band No.  band energies     occupation 
      1     -24.7936      2.00000
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     10     -11.1960      2.00000
     11     -10.8569      2.00000
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     20      -3.9034      2.00000
     21       1.4004      0.00000
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     25       3.0159      0.00000
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     27       3.4899      0.00000
     28       3.7456      0.00000

 k-point    34 :       0.4118    0.1176    0.0000
  band No.  band energies     occupation 
      1     -24.4918      2.00000
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     10     -11.1775      2.00000
     11     -11.0892      2.00000
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     14      -9.3474      2.00000
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     17      -5.0551      2.00000
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     28       3.5203      0.00000

 k-point    35 :       0.4706    0.1176    0.0000
  band No.  band energies     occupation 
      1     -24.1468      2.00000
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     25       3.1697      0.00000
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     28       3.7518      0.00000

 k-point    36 :      -0.4706    0.1176    0.0000
  band No.  band energies     occupation 
      1     -24.1468      2.00000
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      3     -20.8441      2.00000
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 k-point    37 :      -0.4118    0.1176    0.0000
  band No.  band energies     occupation 
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 k-point    38 :      -0.3529    0.1176    0.0000
  band No.  band energies     occupation 
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 k-point    39 :      -0.2941    0.1176    0.0000
  band No.  band energies     occupation 
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 k-point    40 :      -0.2353    0.1176    0.0000
  band No.  band energies     occupation 
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 k-point    41 :      -0.1765    0.1176    0.0000
  band No.  band energies     occupation 
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 k-point    42 :      -0.1176    0.1176    0.0000
  band No.  band energies     occupation 
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 k-point    43 :      -0.0588    0.1176    0.0000
  band No.  band energies     occupation 
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 k-point    44 :       0.0000    0.1765    0.0000
  band No.  band energies     occupation 
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 k-point    45 :       0.0588    0.1765    0.0000
  band No.  band energies     occupation 
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 k-point    46 :       0.1176    0.1765    0.0000
  band No.  band energies     occupation 
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 k-point    47 :       0.1765    0.1765    0.0000
  band No.  band energies     occupation 
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 k-point    48 :       0.2353    0.1765    0.0000
  band No.  band energies     occupation 
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 k-point    49 :       0.2941    0.1765    0.0000
  band No.  band energies     occupation 
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 k-point    50 :       0.3529    0.1765    0.0000
  band No.  band energies     occupation 
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 k-point    51 :       0.4118    0.1765    0.0000
  band No.  band energies     occupation 
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 k-point    52 :       0.4706    0.1765    0.0000
  band No.  band energies     occupation 
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 k-point    53 :      -0.4706    0.1765    0.0000
  band No.  band energies     occupation 
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 k-point    54 :      -0.4118    0.1765    0.0000
  band No.  band energies     occupation 
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 k-point    55 :      -0.3529    0.1765    0.0000
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     28       3.6850      0.00000

 k-point    56 :      -0.2941    0.1765    0.0000
  band No.  band energies     occupation 
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 k-point    57 :      -0.2353    0.1765    0.0000
  band No.  band energies     occupation 
      1     -25.1681      2.00000
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     27       3.1490      0.00000
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 k-point    58 :      -0.1765    0.1765    0.0000
  band No.  band energies     occupation 
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     27       2.9435      0.00000
     28       3.0639      0.00000

 k-point    59 :      -0.1176    0.1765    0.0000
  band No.  band energies     occupation 
      1     -25.4509      2.00000
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     27       2.7871      0.00000
     28       2.8460      0.00000

 k-point    60 :      -0.0588    0.1765    0.0000
  band No.  band energies     occupation 
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     27       2.6768      0.00000
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 k-point    61 :       0.0000    0.2353    0.0000
  band No.  band energies     occupation 
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 k-point    62 :       0.0588    0.2353    0.0000
  band No.  band energies     occupation 
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 k-point    63 :       0.1176    0.2353    0.0000
  band No.  band energies     occupation 
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 k-point    64 :       0.1765    0.2353    0.0000
  band No.  band energies     occupation 
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 k-point    65 :       0.2353    0.2353    0.0000
  band No.  band energies     occupation 
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 k-point    66 :       0.2941    0.2353    0.0000
  band No.  band energies     occupation 
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 k-point    67 :       0.3529    0.2353    0.0000
  band No.  band energies     occupation 
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 k-point    68 :       0.4118    0.2353    0.0000
  band No.  band energies     occupation 
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 k-point    69 :       0.4706    0.2353    0.0000
  band No.  band energies     occupation 
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 k-point    70 :      -0.4706    0.2353    0.0000
  band No.  band energies     occupation 
      1     -23.9282      2.00000
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     27       3.8247      0.00000
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 k-point    71 :      -0.4118    0.2353    0.0000
  band No.  band energies     occupation 
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     17      -5.0952      2.00000
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     27       3.6067      0.00000
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 k-point    72 :      -0.3529    0.2353    0.0000
  band No.  band energies     occupation 
      1     -24.5711      2.00000
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     21       1.6431      0.00000
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     25       3.1711      0.00000
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     27       3.6353      0.00000
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 k-point    73 :      -0.2941    0.2353    0.0000
  band No.  band energies     occupation 
      1     -24.8267      2.00000
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     17      -5.1361      2.00000
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 k-point    74 :      -0.2353    0.2353    0.0000
  band No.  band energies     occupation 
      1     -25.0371      2.00000
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 k-point    75 :      -0.1765    0.2353    0.0000
  band No.  band energies     occupation 
      1     -25.2014      2.00000
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     10     -11.9491      2.00000
     11     -11.1970      2.00000
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 k-point    76 :      -0.1176    0.2353    0.0000
  band No.  band energies     occupation 
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 k-point    77 :      -0.0588    0.2353    0.0000
  band No.  band energies     occupation 
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 k-point    78 :       0.0000    0.2941    0.0000
  band No.  band energies     occupation 
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     28       3.0922      0.00000

 k-point    79 :       0.0588    0.2941    0.0000
  band No.  band energies     occupation 
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 k-point    80 :       0.1176    0.2941    0.0000
  band No.  band energies     occupation 
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 k-point    81 :       0.1765    0.2941    0.0000
  band No.  band energies     occupation 
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 k-point    82 :       0.2353    0.2941    0.0000
  band No.  band energies     occupation 
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 k-point    83 :       0.2941    0.2941    0.0000
  band No.  band energies     occupation 
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 k-point    84 :       0.3529    0.2941    0.0000
  band No.  band energies     occupation 
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 k-point    85 :       0.4118    0.2941    0.0000
  band No.  band energies     occupation 
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 k-point    86 :       0.4706    0.2941    0.0000
  band No.  band energies     occupation 
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 k-point    87 :      -0.4706    0.2941    0.0000
  band No.  band energies     occupation 
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 k-point    88 :      -0.4118    0.2941    0.0000
  band No.  band energies     occupation 
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 k-point    89 :      -0.3529    0.2941    0.0000
  band No.  band energies     occupation 
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 k-point    90 :      -0.2941    0.2941    0.0000
  band No.  band energies     occupation 
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     17      -5.2698      2.00000
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     25       3.0576      0.00000
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     27       3.3668      0.00000
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 k-point    91 :      -0.2353    0.2941    0.0000
  band No.  band energies     occupation 
      1     -24.8698      2.00000
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     27       3.1676      0.00000
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 k-point    92 :      -0.1765    0.2941    0.0000
  band No.  band energies     occupation 
      1     -25.0334      2.00000
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     17      -5.3305      2.00000
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     25       2.6593      0.00000
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 k-point    93 :      -0.1176    0.2941    0.0000
  band No.  band energies     occupation 
      1     -25.1507      2.00000
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 k-point    94 :      -0.0588    0.2941    0.0000
  band No.  band energies     occupation 
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     11     -11.0731      2.00000
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     21       0.9588      0.00000
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     27       2.9586      0.00000
     28       3.0925      0.00000

 k-point    95 :       0.0000    0.3529    0.0000
  band No.  band energies     occupation 
      1     -25.0401      2.00000
      2     -23.5328      2.00000
      3     -19.9207      2.00000
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     10     -11.8666      2.00000
     11     -11.1714      2.00000
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     13      -9.6478      2.00000
     14      -9.4679      2.00000
     15      -8.6617      2.00000
     16      -7.6878      2.00000
     17      -5.2779      2.00000
     18      -4.3777      2.00000
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     20      -3.7304      2.00000
     21       1.1542      0.00000
     22       1.2073      0.00000
     23       2.3462      0.00000
     24       2.5564      0.00000
     25       2.6175      0.00000
     26       2.7838      0.00000
     27       3.0331      0.00000
     28       3.2533      0.00000

 k-point    96 :       0.0588    0.3529    0.0000
  band No.  band energies     occupation 
      1     -25.0167      2.00000
      2     -23.5105      2.00000
      3     -20.0600      2.00000
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      9     -12.8325      2.00000
     10     -11.8092      2.00000
     11     -11.2375      2.00000
     12      -9.9999      2.00000
     13      -9.6007      2.00000
     14      -9.4570      2.00000
     15      -8.6659      2.00000
     16      -7.6984      2.00000
     17      -5.2898      2.00000
     18      -4.4037      2.00000
     19      -4.2186      2.00000
     20      -3.7593      2.00000
     21       1.1780      0.00000
     22       1.2306      0.00000
     23       2.3772      0.00000
     24       2.5886      0.00000
     25       2.6421      0.00000
     26       2.8224      0.00000
     27       3.0441      0.00000
     28       3.2630      0.00000

 k-point    97 :       0.1176    0.3529    0.0000
  band No.  band energies     occupation 
      1     -24.9465      2.00000
      2     -23.4439      2.00000
      3     -20.4110      2.00000
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      8     -13.3911      2.00000
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     10     -11.6803      2.00000
     11     -11.4228      2.00000
     12      -9.9516      2.00000
     13      -9.4909      2.00000
     14      -9.4263      2.00000
     15      -8.6739      2.00000
     16      -7.7403      2.00000
     17      -5.3196      2.00000
     18      -4.4839      2.00000
     19      -4.2994      2.00000
     20      -3.8427      2.00000
     21       1.2505      0.00000
     22       1.2998      0.00000
     23       2.4696      0.00000
     24       2.6846      0.00000
     25       2.7143      0.00000
     26       2.9187      0.00000
     27       3.0551      0.00000
     28       3.2963      0.00000

 k-point    98 :       0.1765    0.3529    0.0000
  band No.  band energies     occupation 
      1     -24.8299      2.00000
      2     -23.3333      2.00000
      3     -20.8658      2.00000
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      7     -13.4998      2.00000
      8     -13.3159      2.00000
      9     -12.9430      2.00000
     10     -11.6953      2.00000
     11     -11.5189      2.00000
     12      -9.8797      2.00000
     13      -9.3926      2.00000
     14      -9.3798      2.00000
     15      -8.6717      2.00000
     16      -7.8355      2.00000
     17      -5.3526      2.00000
     18      -4.6192      2.00000
     19      -4.4194      2.00000
     20      -3.9719      2.00000
     21       1.3745      0.00000
     22       1.4131      0.00000
     23       2.6201      0.00000
     24       2.8243      0.00000
     25       2.8436      0.00000
     26       3.0058      0.00000
     27       3.0581      0.00000
     28       3.3994      0.00000

 k-point    99 :       0.2353    0.3529    0.0000
  band No.  band energies     occupation 
      1     -24.6671      2.00000
      2     -23.1794      2.00000
      3     -21.3568      2.00000
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      6     -15.6904      2.00000
      7     -13.9119      2.00000
      8     -12.9584      2.00000
      9     -12.4272      2.00000
     10     -12.0111      2.00000
     11     -11.3257      2.00000
     12      -9.7951      2.00000
     13      -9.3757      2.00000
     14      -9.3243      2.00000
     15      -8.6488      2.00000
     16      -8.0002      2.00000
     17      -5.3728      2.00000
     18      -4.7948      2.00000
     19      -4.5755      2.00000
     20      -4.1351      2.00000
     21       1.5519      0.00000
     22       1.5710      0.00000
     23       2.8147      0.00000
     24       2.9594      0.00000
     25       2.9792      0.00000
     26       3.0743      0.00000
     27       3.1516      0.00000
     28       3.5769      0.00000

 k-point   100 :       0.2941    0.3529    0.0000
  band No.  band energies     occupation 
      1     -24.4588      2.00000
      2     -22.9831      2.00000
      3     -21.8494      2.00000
      4     -20.6476      2.00000
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      6     -15.2572      2.00000
      7     -14.3349      2.00000
      8     -12.6653      2.00000
      9     -12.1986      2.00000
     10     -11.9024      2.00000
     11     -11.0909      2.00000
     12      -9.7192      2.00000
     13      -9.4491      2.00000
     14      -9.2664      2.00000
     15      -8.6350      2.00000
     16      -8.2328      2.00000
     17      -5.3683      2.00000
     18      -4.9827      2.00000
     19      -4.7654      2.00000
     20      -4.3210      2.00000
     21       1.7788      0.00000
     22       1.7820      0.00000
     23       2.8890      0.00000
     24       3.0243      0.00000
     25       3.1821      0.00000
     26       3.3578      0.00000
     27       3.3641      0.00000
     28       3.7942      0.00000

 k-point   101 :       0.3529    0.3529    0.0000
  band No.  band energies     occupation 
      1     -24.2057      2.00000
      2     -22.7458      2.00000
      3     -22.3256      2.00000
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      8     -12.8996      2.00000
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     10     -11.4358      2.00000
     11     -10.8157      2.00000
     12      -9.7018      2.00000
     13      -9.5572      2.00000
     14      -9.2067      2.00000
     15      -8.6871      2.00000
     16      -8.5037      2.00000
     17      -5.3285      2.00000
     18      -5.1520      2.00000
     19      -4.9699      2.00000
     20      -4.5216      2.00000
     21       2.0445      0.00000
     22       2.0596      0.00000
     23       2.8566      0.00000
     24       3.2770      0.00000
     25       3.4960      0.00000
     26       3.6412      0.00000
     27       3.7069      0.00000
     28       3.9353      0.00000

 k-point   102 :       0.4118    0.3529    0.0000
  band No.  band energies     occupation 
      1     -23.9090      2.00000
      2     -22.7749      2.00000
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     10     -11.0671      2.00000
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     17      -5.2729      2.00000
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     21       2.3693      0.00000
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     23       2.9481      0.00000
     24       3.4256      0.00000
     25       3.7687      0.00000
     26       3.7990      0.00000
     27       3.9240      0.00000
     28       4.1051      0.00000

 k-point   103 :       0.4706    0.3529    0.0000
  band No.  band energies     occupation 
      1     -23.5701      2.00000
      2     -23.1911      2.00000
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     10     -10.6735      2.00000
     11     -10.5930      2.00000
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     17      -5.3201      2.00000
     18      -5.2775      2.00000
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     20      -4.9313      2.00000
     21       2.7233      0.00000
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     23       3.0043      0.00000
     24       3.1324      0.00000
     25       3.5892      0.00000
     26       3.8601      0.00000
     27       4.0731      0.00000
     28       4.2201      0.00000

 k-point   104 :      -0.4706    0.3529    0.0000
  band No.  band energies     occupation 
      1     -23.5701      2.00000
      2     -23.1911      2.00000
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     10     -10.6736      2.00000
     11     -10.5925      2.00000
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     17      -5.3182      2.00000
     18      -5.2792      2.00000
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     20      -4.9300      2.00000
     21       2.7233      0.00000
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     23       3.0041      0.00000
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     25       3.5891      0.00000
     26       3.8603      0.00000
     27       4.0732      0.00000
     28       4.2193      0.00000

 k-point   105 :      -0.4118    0.3529    0.0000
  band No.  band energies     occupation 
      1     -23.9090      2.00000
      2     -22.7749      2.00000
      3     -22.4695      2.00000
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     17      -5.2711      2.00000
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     20      -4.7281      2.00000
     21       2.3693      0.00000
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     25       3.7688      0.00000
     26       3.7988      0.00000
     27       3.9237      0.00000
     28       4.1051      0.00000

 k-point   106 :      -0.3529    0.3529    0.0000
  band No.  band energies     occupation 
      1     -24.2057      2.00000
      2     -22.7458      2.00000
      3     -22.3255      2.00000
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     11     -10.8139      2.00000
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     17      -5.3300      2.00000
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     20      -4.5205      2.00000
     21       2.0445      0.00000
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     23       2.8564      0.00000
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     25       3.4956      0.00000
     26       3.6403      0.00000
     27       3.7069      0.00000
     28       3.9362      0.00000

 k-point   107 :      -0.2941    0.3529    0.0000
  band No.  band energies     occupation 
      1     -24.4588      2.00000
      2     -22.9831      2.00000
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     10     -11.9032      2.00000
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     12      -9.7181      2.00000
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     17      -5.3697      2.00000
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     20      -4.3200      2.00000
     21       1.7788      0.00000
     22       1.7816      0.00000
     23       2.8888      0.00000
     24       3.0246      0.00000
     25       3.1820      0.00000
     26       3.3578      0.00000
     27       3.3629      0.00000
     28       3.7945      0.00000

 k-point   108 :      -0.2353    0.3529    0.0000
  band No.  band energies     occupation 
      1     -24.6671      2.00000
      2     -23.1794      2.00000
      3     -21.3568      2.00000
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      8     -12.9586      2.00000
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     10     -12.0111      2.00000
     11     -11.3237      2.00000
     12      -9.7938      2.00000
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     14      -9.3252      2.00000
     15      -8.6486      2.00000
     16      -8.0005      2.00000
     17      -5.3741      2.00000
     18      -4.7936      2.00000
     19      -4.5764      2.00000
     20      -4.1342      2.00000
     21       1.5516      0.00000
     22       1.5711      0.00000
     23       2.8148      0.00000
     24       2.9597      0.00000
     25       2.9787      0.00000
     26       3.0744      0.00000
     27       3.1505      0.00000
     28       3.5767      0.00000

 k-point   109 :      -0.1765    0.3529    0.0000
  band No.  band energies     occupation 
      1     -24.8299      2.00000
      2     -23.3333      2.00000
      3     -20.8658      2.00000
      4     -19.8986      2.00000
      5     -16.8993      2.00000
      6     -16.1408      2.00000
      7     -13.5006      2.00000
      8     -13.3160      2.00000
      9     -12.9435      2.00000
     10     -11.6954      2.00000
     11     -11.5169      2.00000
     12      -9.8784      2.00000
     13      -9.3936      2.00000
     14      -9.3808      2.00000
     15      -8.6713      2.00000
     16      -7.8357      2.00000
     17      -5.3537      2.00000
     18      -4.6183      2.00000
     19      -4.4200      2.00000
     20      -3.9712      2.00000
     21       1.3742      0.00000
     22       1.4131      0.00000
     23       2.6201      0.00000
     24       2.8245      0.00000
     25       2.8435      0.00000
     26       3.0057      0.00000
     27       3.0576      0.00000
     28       3.3989      0.00000

 k-point   110 :      -0.1176    0.3529    0.0000
  band No.  band energies     occupation 
      1     -24.9465      2.00000
      2     -23.4439      2.00000
      3     -20.4109      2.00000
      4     -19.6056      2.00000
      5     -16.9536      2.00000
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      7     -13.5794      2.00000
      8     -13.3913      2.00000
      9     -13.1217      2.00000
     10     -11.6785      2.00000
     11     -11.4230      2.00000
     12      -9.9505      2.00000
     13      -9.4918      2.00000
     14      -9.4271      2.00000
     15      -8.6734      2.00000
     16      -7.7404      2.00000
     17      -5.3205      2.00000
     18      -4.4833      2.00000
     19      -4.2998      2.00000
     20      -3.8422      2.00000
     21       1.2503      0.00000
     22       1.2997      0.00000
     23       2.4696      0.00000
     24       2.6846      0.00000
     25       2.7142      0.00000
     26       2.9187      0.00000
     27       3.0553      0.00000
     28       3.2955      0.00000

 k-point   111 :      -0.0588    0.3529    0.0000
  band No.  band energies     occupation 
      1     -25.0167      2.00000
      2     -23.5105      2.00000
      3     -20.0600      2.00000
      4     -19.4121      2.00000
      5     -16.9682      2.00000
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      7     -13.7359      2.00000
      8     -13.6972      2.00000
      9     -12.8333      2.00000
     10     -11.8079      2.00000
     11     -11.2377      2.00000
     12      -9.9992      2.00000
     13      -9.6012      2.00000
     14      -9.4575      2.00000
     15      -8.6656      2.00000
     16      -7.6984      2.00000
     17      -5.2902      2.00000
     18      -4.4034      2.00000
     19      -4.2188      2.00000
     20      -3.7590      2.00000
     21       1.1779      0.00000
     22       1.2306      0.00000
     23       2.3772      0.00000
     24       2.5885      0.00000
     25       2.6420      0.00000
     26       2.8225      0.00000
     27       3.0443      0.00000
     28       3.2622      0.00000

 k-point   112 :       0.0000    0.4118    0.0000
  band No.  band energies     occupation 
      1     -24.8009      2.00000
      2     -23.8917      2.00000
      3     -19.7635      2.00000
      4     -19.3672      2.00000
      5     -17.0336      2.00000
      6     -17.0234      2.00000
      7     -13.9457      2.00000
      8     -13.9395      2.00000
      9     -12.3329      2.00000
     10     -11.4816      2.00000
     11     -11.3843      2.00000
     12     -10.3026      2.00000
     13      -9.5433      2.00000
     14      -9.5152      2.00000
     15      -8.4278      2.00000
     16      -7.7996      2.00000
     17      -5.1820      2.00000
     18      -4.5944      2.00000
     19      -4.1860      2.00000
     20      -3.8838      2.00000
     21       1.4117      0.00000
     22       1.4864      0.00000
     23       2.4998      0.00000
     24       2.6414      0.00000
     25       2.7449      0.00000
     26       2.9294      0.00000
     27       3.1633      0.00000
     28       3.4234      0.00000

 k-point   113 :       0.0588    0.4118    0.0000
  band No.  band energies     occupation 
      1     -24.7776      2.00000
      2     -23.8691      2.00000
      3     -19.8970      2.00000
      4     -19.4596      2.00000
      5     -16.9878      2.00000
      6     -16.9136      2.00000
      7     -13.8757      2.00000
      8     -13.8424      2.00000
      9     -12.4494      2.00000
     10     -11.4702      2.00000
     11     -11.4249      2.00000
     12     -10.2679      2.00000
     13      -9.5093      2.00000
     14      -9.5005      2.00000
     15      -8.4234      2.00000
     16      -7.8030      2.00000
     17      -5.1999      2.00000
     18      -4.6219      2.00000
     19      -4.2133      2.00000
     20      -3.9131      2.00000
     21       1.4364      0.00000
     22       1.5101      0.00000
     23       2.5222      0.00000
     24       2.6703      0.00000
     25       2.7753      0.00000
     26       2.9598      0.00000
     27       3.1776      0.00000
     28       3.4213      0.00000

 k-point   114 :       0.1176    0.4118    0.0000
  band No.  band energies     occupation 
      1     -24.7079      2.00000
      2     -23.8014      2.00000
      3     -20.2356      2.00000
      4     -19.7104      2.00000
      5     -16.8907      2.00000
      6     -16.6177      2.00000
      7     -13.6838      2.00000
      8     -13.5522      2.00000
      9     -12.7332      2.00000
     10     -11.6968      2.00000
     11     -11.3006      2.00000
     12     -10.1842      2.00000
     13      -9.4599      2.00000
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     25       2.8652      0.00000
     26       3.0503      0.00000
     27       3.1868      0.00000
     28       3.4133      0.00000

 k-point   115 :       0.1765    0.4118    0.0000
  band No.  band energies     occupation 
      1     -24.5920      2.00000
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     21       1.6383      0.00000
     22       1.6933      0.00000
     23       2.6881      0.00000
     24       2.8232      0.00000
     25       3.0006      0.00000
     26       3.1580      0.00000
     27       3.1988      0.00000
     28       3.5034      0.00000

 k-point   116 :       0.2353    0.4118    0.0000
  band No.  band energies     occupation 
      1     -24.4302      2.00000
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     11     -10.9849      2.00000
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     16      -8.0304      2.00000
     17      -5.3708      2.00000
     18      -4.9858      2.00000
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     20      -4.2906      2.00000
     21       1.8184      0.00000
     22       1.8466      0.00000
     23       2.8025      0.00000
     24       2.8343      0.00000
     25       3.1087      0.00000
     26       3.2858      0.00000
     27       3.4023      0.00000
     28       3.6083      0.00000

 k-point   117 :       0.2941    0.4118    0.0000
  band No.  band energies     occupation 
      1     -24.2233      2.00000
      2     -23.3325      2.00000
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     10     -12.0049      2.00000
     11     -10.8005      2.00000
     12      -9.8729      2.00000
     13      -9.3255      2.00000
     14      -9.2538      2.00000
     15      -8.4996      2.00000
     16      -8.2458      2.00000
     17      -5.4124      2.00000
     18      -5.1499      2.00000
     19      -4.7537      2.00000
     20      -4.4782      2.00000
     21       2.0434      0.00000
     22       2.0491      0.00000
     23       2.7999      0.00000
     24       2.9431      0.00000
     25       3.2731      0.00000
     26       3.5564      0.00000
     27       3.6460      0.00000
     28       3.7771      0.00000

 k-point   118 :       0.3529    0.4118    0.0000
  band No.  band energies     occupation 
      1     -23.9721      2.00000
      2     -23.0903      2.00000
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     10     -11.4411      2.00000
     11     -10.6055      2.00000
     12      -9.8152      2.00000
     13      -9.3909      2.00000
     14      -9.1881      2.00000
     15      -8.6354      2.00000
     16      -8.5207      2.00000
     17      -5.4179      2.00000
     18      -5.2903      2.00000
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     20      -4.6827      2.00000
     21       2.2959      0.00000
     22       2.3237      0.00000
     23       2.8450      0.00000
     24       3.1650      0.00000
     25       3.4990      0.00000
     26       3.8637      0.00000
     27       3.8888      0.00000
     28       4.0747      0.00000

 k-point   119 :       0.4118    0.4118    0.0000
  band No.  band energies     occupation 
      1     -23.6777      2.00000
      2     -22.8076      2.00000
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     10     -10.9451      2.00000
     11     -10.4361      2.00000
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     14      -9.1332      2.00000
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     17      -5.3766      2.00000
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     20      -4.8943      2.00000
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     23       3.0272      0.00000
     24       3.4441      0.00000
     25       3.6456      0.00000
     26       3.8733      0.00000
     27       4.1450      0.00000
     28       4.3210      0.00000

 k-point   120 :       0.4706    0.4118    0.0000
  band No.  band energies     occupation 
      1     -23.3418      2.00000
      2     -22.9665      2.00000
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     11     -10.4011      2.00000
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     23       3.2159      0.00000
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     25       3.6864      0.00000
     26       3.8819      0.00000
     27       3.9372      0.00000
     28       4.1541      0.00000

 k-point   121 :      -0.4706    0.4118    0.0000
  band No.  band energies     occupation 
      1     -23.3418      2.00000
      2     -22.9664      2.00000
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     11     -10.3997      2.00000
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     23       3.2155      0.00000
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     25       3.6861      0.00000
     26       3.8816      0.00000
     27       3.9376      0.00000
     28       4.1541      0.00000

 k-point   122 :      -0.4118    0.4118    0.0000
  band No.  band energies     occupation 
      1     -23.6778      2.00000
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     10     -10.9461      2.00000
     11     -10.4344      2.00000
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     20      -4.8930      2.00000
     21       2.6117      0.00000
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     23       3.0268      0.00000
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     25       3.6454      0.00000
     26       3.8731      0.00000
     27       4.1452      0.00000
     28       4.3213      0.00000

 k-point   123 :      -0.3529    0.4118    0.0000
  band No.  band energies     occupation 
      1     -23.9721      2.00000
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     17      -5.4194      2.00000
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     21       2.2961      0.00000
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     25       3.4985      0.00000
     26       3.8637      0.00000
     27       3.8889      0.00000
     28       4.0746      0.00000

 k-point   124 :      -0.2941    0.4118    0.0000
  band No.  band energies     occupation 
      1     -24.2234      2.00000
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     17      -5.4139      2.00000
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     21       2.0435      0.00000
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     25       3.2726      0.00000
     26       3.5564      0.00000
     27       3.6461      0.00000
     28       3.7770      0.00000

 k-point   125 :      -0.2353    0.4118    0.0000
  band No.  band energies     occupation 
      1     -24.4303      2.00000
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     10     -12.3428      2.00000
     11     -10.9832      2.00000
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     17      -5.3721      2.00000
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     21       1.8180      0.00000
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     23       2.8029      0.00000
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     25       3.1081      0.00000
     26       3.2857      0.00000
     27       3.4023      0.00000
     28       3.6100      0.00000

 k-point   126 :      -0.1765    0.4118    0.0000
  band No.  band energies     occupation 
      1     -24.5920      2.00000
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     11     -11.1500      2.00000
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     17      -5.3116      2.00000
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     20      -4.1263      2.00000
     21       1.6380      0.00000
     22       1.6933      0.00000
     23       2.6885      0.00000
     24       2.8230      0.00000
     25       3.0005      0.00000
     26       3.1576      0.00000
     27       3.1987      0.00000
     28       3.5034      0.00000

 k-point   127 :      -0.1176    0.4118    0.0000
  band No.  band energies     occupation 
      1     -24.7079      2.00000
      2     -23.8014      2.00000
      3     -20.2356      2.00000
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     10     -11.6968      2.00000
     11     -11.2991      2.00000
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     13      -9.4601      2.00000
     14      -9.4290      2.00000
     15      -8.4136      2.00000
     16      -7.8252      2.00000
     17      -5.2485      2.00000
     18      -4.7016      2.00000
     19      -4.2917      2.00000
     20      -3.9968      2.00000
     21       1.5110      0.00000
     22       1.5802      0.00000
     23       2.5879      0.00000
     24       2.7449      0.00000
     25       2.8653      0.00000
     26       3.0503      0.00000
     27       3.1865      0.00000
     28       3.4135      0.00000

 k-point   128 :      -0.0588    0.4118    0.0000
  band No.  band energies     occupation 
      1     -24.7776      2.00000
      2     -23.8691      2.00000
      3     -19.8970      2.00000
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      5     -16.9878      2.00000
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      8     -13.8424      2.00000
      9     -12.4500      2.00000
     10     -11.4702      2.00000
     11     -11.4239      2.00000
     12     -10.2679      2.00000
     13      -9.5098      2.00000
     14      -9.5006      2.00000
     15      -8.4232      2.00000
     16      -7.8030      2.00000
     17      -5.2003      2.00000
     18      -4.6216      2.00000
     19      -4.2136      2.00000
     20      -3.9129      2.00000
     21       1.4363      0.00000
     22       1.5101      0.00000
     23       2.5223      0.00000
     24       2.6703      0.00000
     25       2.7753      0.00000
     26       2.9598      0.00000
     27       3.1775      0.00000
     28       3.4211      0.00000

 k-point   129 :       0.0000    0.4706    0.0000
  band No.  band energies     occupation 
      1     -24.5284      2.00000
      2     -24.2246      2.00000
      3     -19.6053      2.00000
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      8     -14.0195      2.00000
      9     -11.9770      2.00000
     10     -11.6571      2.00000
     11     -11.0761      2.00000
     12     -10.6731      2.00000
     13      -9.5098      2.00000
     14      -9.5055      2.00000
     15      -8.1876      2.00000
     16      -7.9704      2.00000
     17      -5.0241      2.00000
     18      -4.8201      2.00000
     19      -4.1270      2.00000
     20      -4.0216      2.00000
     21       1.6772      0.00000
     22       1.7446      0.00000
     23       2.2831      0.00000
     24       2.3820      0.00000
     25       3.1457      0.00000
     26       3.3266      0.00000
     27       3.4401      0.00000
     28       3.5764      0.00000

 k-point   130 :       0.0588    0.4706    0.0000
  band No.  band energies     occupation 
      1     -24.5053      2.00000
      2     -24.2017      2.00000
      3     -19.7302      2.00000
      4     -19.5761      2.00000
      5     -16.9634      2.00000
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      8     -13.9290      2.00000
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     10     -11.7582      2.00000
     11     -11.0227      2.00000
     12     -10.6263      2.00000
     13      -9.4900      2.00000
     14      -9.4804      2.00000
     15      -8.1814      2.00000
     16      -7.9674      2.00000
     17      -5.0468      2.00000
     18      -4.8463      2.00000
     19      -4.1549      2.00000
     20      -4.0506      2.00000
     21       1.7029      0.00000
     22       1.7701      0.00000
     23       2.3042      0.00000
     24       2.4049      0.00000
     25       3.1761      0.00000
     26       3.3559      0.00000
     27       3.4341      0.00000
     28       3.5880      0.00000

 k-point   131 :       0.1176    0.4706    0.0000
  band No.  band energies     occupation 
      1     -24.4361      2.00000
      2     -24.1332      2.00000
      3     -20.0504      2.00000
      4     -19.8685      2.00000
      5     -16.7921      2.00000
      6     -16.6931      2.00000
      7     -13.7126      2.00000
      8     -13.6654      2.00000
      9     -12.3617      2.00000
     10     -12.0137      2.00000
     11     -10.9047      2.00000
     12     -10.5205      2.00000
     13      -9.4383      2.00000
     14      -9.4170      2.00000
     15      -8.1722      2.00000
     16      -7.9707      2.00000
     17      -5.1097      2.00000
     18      -4.9204      2.00000
     19      -4.2350      2.00000
     20      -4.1335      2.00000
     21       1.7802      0.00000
     22       1.8456      0.00000
     23       2.3656      0.00000
     24       2.4680      0.00000
     25       3.2575      0.00000
     26       3.3753      0.00000
     27       3.4252      0.00000
     28       3.5200      0.00000

 k-point   132 :       0.1765    0.4706    0.0000
  band No.  band energies     occupation 
      1     -24.3211      2.00000
      2     -24.0194      2.00000
      3     -20.4742      2.00000
      4     -20.2647      2.00000
      5     -16.5710      2.00000
      6     -16.3976      2.00000
      7     -13.3494      2.00000
      8     -13.2666      2.00000
      9     -12.7108      2.00000
     10     -12.3504      2.00000
     11     -10.7657      2.00000
     12     -10.3950      2.00000
     13      -9.3691      2.00000
     14      -9.3427      2.00000
     15      -8.1850      2.00000
     16      -8.0091      2.00000
     17      -5.1993      2.00000
     18      -5.0316      2.00000
     19      -4.3581      2.00000
     20      -4.2609      2.00000
     21       1.9105      0.00000
     22       1.9677      0.00000
     23       2.4600      0.00000
     24       2.5509      0.00000
     25       3.2214      0.00000
     26       3.3601      0.00000
     27       3.4485      0.00000
     28       3.6255      0.00000

 k-point   133 :       0.2353    0.4706    0.0000
  band No.  band energies     occupation 
      1     -24.1608      2.00000
      2     -23.8606      2.00000
      3     -20.9391      2.00000
      4     -20.7072      2.00000
      5     -16.3262      2.00000
      6     -16.0882      2.00000
      7     -13.1639      2.00000
      8     -12.9562      2.00000
      9     -12.6988      2.00000
     10     -12.6473      2.00000
     11     -10.6163      2.00000
     12     -10.2638      2.00000
     13      -9.2978      2.00000
     14      -9.2828      2.00000
     15      -8.2485      2.00000
     16      -8.1120      2.00000
     17      -5.2984      2.00000
     18      -5.1638      2.00000
     19      -4.5158      2.00000
     20      -4.4221      2.00000
     21       2.0933      0.00000
     22       2.1294      0.00000
     23       2.5737      0.00000
     24       2.6167      0.00000
     25       3.1746      0.00000
     26       3.3074      0.00000
     27       3.6655      0.00000
     28       3.8419      0.00000

 k-point   134 :       0.2941    0.4706    0.0000
  band No.  band energies     occupation 
      1     -23.9557      2.00000
      2     -23.6578      2.00000
      3     -21.4108      2.00000
      4     -21.1617      2.00000
      5     -16.0625      2.00000
      6     -15.7750      2.00000
      7     -13.5635      2.00000
      8     -13.2005      2.00000
      9     -12.2473      2.00000
     10     -12.1369      2.00000
     11     -10.4608      2.00000
     12     -10.1358      2.00000
     13      -9.2546      2.00000
     14      -9.2374      2.00000
     15      -8.3826      2.00000
     16      -8.2949      2.00000
     17      -5.3872      2.00000
     18      -5.2949      2.00000
     19      -4.7026      2.00000
     20      -4.6096      2.00000
     21       2.3231      0.00000
     22       2.3251      0.00000
     23       2.6688      0.00000
     24       2.7170      0.00000
     25       3.2677      0.00000
     26       3.4002      0.00000
     27       3.9480      0.00000
     28       4.1241      0.00000

 k-point   135 :       0.3529    0.4706    0.0000
  band No.  band energies     occupation 
      1     -23.7068      2.00000
      2     -23.4119      2.00000
      3     -21.8704      2.00000
      4     -21.6082      2.00000
      5     -15.7772      2.00000
      6     -15.4542      2.00000
      7     -13.9776      2.00000
      8     -13.6022      2.00000
      9     -11.6543      2.00000
     10     -11.5406      2.00000
     11     -10.3117      2.00000
     12     -10.0300      2.00000
     13      -9.2635      2.00000
     14      -9.1986      2.00000
     15      -8.5910      2.00000
     16      -8.5510      2.00000
     17      -5.4419      2.00000
     18      -5.3964      2.00000
     19      -4.9095      2.00000
     20      -4.8162      2.00000
     21       2.5591      0.00000
     22       2.5958      0.00000
     23       2.7978      0.00000
     24       2.9342      0.00000
     25       3.4668      0.00000
     26       3.5918      0.00000
     27       4.2785      0.00000
     28       4.4644      0.00000

 k-point   136 :       0.4118    0.4706    0.0000
  band No.  band energies     occupation 
      1     -23.4154      2.00000
      2     -23.1243      2.00000
      3     -22.3067      2.00000
      4     -22.0343      2.00000
      5     -15.4670      2.00000
      6     -15.1196      2.00000
      7     -14.3818      2.00000
      8     -14.0048      2.00000
      9     -11.0584      2.00000
     10     -10.9725      2.00000
     11     -10.2061      2.00000
     12      -9.9966      2.00000
     13      -9.2919      2.00000
     14      -9.1814      2.00000
     15      -8.8554      2.00000
     16      -8.8383      2.00000
     17      -5.4398      2.00000
     18      -5.4378      2.00000
     19      -5.1156      2.00000
     20      -5.0276      2.00000
     21       2.8639      0.00000
     22       2.9031      0.00000
     23       3.0545      0.00000
     24       3.2296      0.00000
     25       3.6499      0.00000
     26       3.7528      0.00000
     27       4.3323      0.00000
     28       4.3855      0.00000

 k-point   137 :       0.4706    0.4706    0.0000
  band No.  band energies     occupation 
      1     -23.0832      2.00000
      2     -22.7969      2.00000
      3     -22.7125      2.00000
      4     -22.4323      2.00000
      5     -15.1304      2.00000
      6     -14.7680      2.00000
      7     -14.7665      2.00000
      8     -14.3948      2.00000
      9     -10.5234      2.00000
     10     -10.5039      2.00000
     11     -10.2365      2.00000
     12     -10.1407      2.00000
     13      -9.2711      2.00000
     14      -9.1584      2.00000
     15      -9.1155      2.00000
     16      -9.0614      2.00000
     17      -5.4050      2.00000
     18      -5.3619      2.00000
     19      -5.2901      2.00000
     20      -5.2192      2.00000
     21       3.2269      0.00000
     22       3.2542      0.00000
     23       3.3644      0.00000
     24       3.5101      0.00000
     25       3.6509      0.00000
     26       3.7029      0.00000
     27       3.9094      0.00000
     28       3.9807      0.00000

 k-point   138 :      -0.4706    0.4706    0.0000
  band No.  band energies     occupation 
      1     -23.0832      2.00000
      2     -22.7969      2.00000
      3     -22.7125      2.00000
      4     -22.4323      2.00000
      5     -15.1302      2.00000
      6     -14.7683      2.00000
      7     -14.7665      2.00000
      8     -14.3947      2.00000
      9     -10.5229      2.00000
     10     -10.5049      2.00000
     11     -10.2352      2.00000
     12     -10.1414      2.00000
     13      -9.2710      2.00000
     14      -9.1575      2.00000
     15      -9.1158      2.00000
     16      -9.0621      2.00000
     17      -5.4035      2.00000
     18      -5.3634      2.00000
     19      -5.2916      2.00000
     20      -5.2178      2.00000
     21       3.2272      0.00000
     22       3.2541      0.00000
     23       3.3645      0.00000
     24       3.5095      0.00000
     25       3.6510      0.00000
     26       3.7026      0.00000
     27       3.9096      0.00000
     28       3.9809      0.00000

 k-point   139 :      -0.4118    0.4706    0.0000
  band No.  band energies     occupation 
      1     -23.4154      2.00000
      2     -23.1243      2.00000
      3     -22.3067      2.00000
      4     -22.0344      2.00000
      5     -15.4668      2.00000
      6     -15.1197      2.00000
      7     -14.3820      2.00000
      8     -14.0047      2.00000
      9     -11.0581      2.00000
     10     -10.9731      2.00000
     11     -10.2047      2.00000
     12      -9.9974      2.00000
     13      -9.2921      2.00000
     14      -9.1807      2.00000
     15      -8.8557      2.00000
     16      -8.8387      2.00000
     17      -5.4397      2.00000
     18      -5.4378      2.00000
     19      -5.1169      2.00000
     20      -5.0263      2.00000
     21       2.8643      0.00000
     22       2.9029      0.00000
     23       3.0545      0.00000
     24       3.2291      0.00000
     25       3.6502      0.00000
     26       3.7527      0.00000
     27       4.3326      0.00000
     28       4.3853      0.00000

 k-point   140 :      -0.3529    0.4706    0.0000
  band No.  band energies     occupation 
      1     -23.7068      2.00000
      2     -23.4119      2.00000
      3     -21.8704      2.00000
      4     -21.6082      2.00000
      5     -15.7770      2.00000
      6     -15.4543      2.00000
      7     -13.9778      2.00000
      8     -13.6021      2.00000
      9     -11.6541      2.00000
     10     -11.5410      2.00000
     11     -10.3103      2.00000
     12     -10.0308      2.00000
     13      -9.2640      2.00000
     14      -9.1981      2.00000
     15      -8.5911      2.00000
     16      -8.5513      2.00000
     17      -5.4434      2.00000
     18      -5.3948      2.00000
     19      -4.9107      2.00000
     20      -4.8150      2.00000
     21       2.5595      0.00000
     22       2.5954      0.00000
     23       2.7978      0.00000
     24       2.9339      0.00000
     25       3.4669      0.00000
     26       3.5918      0.00000
     27       4.2786      0.00000
     28       4.4645      0.00000

 k-point   141 :      -0.2941    0.4706    0.0000
  band No.  band energies     occupation 
      1     -23.9557      2.00000
      2     -23.6578      2.00000
      3     -21.4108      2.00000
      4     -21.1618      2.00000
      5     -16.0624      2.00000
      6     -15.7751      2.00000
      7     -13.5638      2.00000
      8     -13.2005      2.00000
      9     -12.2471      2.00000
     10     -12.1373      2.00000
     11     -10.4595      2.00000
     12     -10.1365      2.00000
     13      -9.2552      2.00000
     14      -9.2369      2.00000
     15      -8.3824      2.00000
     16      -8.2952      2.00000
     17      -5.3887      2.00000
     18      -5.2934      2.00000
     19      -4.7037      2.00000
     20      -4.6086      2.00000
     21       2.3233      0.00000
     22       2.3248      0.00000
     23       2.6686      0.00000
     24       2.7170      0.00000
     25       3.2677      0.00000
     26       3.4002      0.00000
     27       3.9480      0.00000
     28       4.1241      0.00000

 k-point   142 :      -0.2353    0.4706    0.0000
  band No.  band energies     occupation 
      1     -24.1608      2.00000
      2     -23.8606      2.00000
      3     -20.9391      2.00000
      4     -20.7073      2.00000
      5     -16.3261      2.00000
      6     -16.0883      2.00000
      7     -13.1641      2.00000
      8     -12.9565      2.00000
      9     -12.6992      2.00000
     10     -12.6467      2.00000
     11     -10.6150      2.00000
     12     -10.2646      2.00000
     13      -9.2974      2.00000
     14      -9.2834      2.00000
     15      -8.2483      2.00000
     16      -8.1123      2.00000
     17      -5.2997      2.00000
     18      -5.1625      2.00000
     19      -4.5167      2.00000
     20      -4.4212      2.00000
     21       2.0930      0.00000
     22       2.1296      0.00000
     23       2.5739      0.00000
     24       2.6164      0.00000
     25       3.1745      0.00000
     26       3.3074      0.00000
     27       3.6655      0.00000
     28       3.8420      0.00000

 k-point   143 :      -0.1765    0.4706    0.0000
  band No.  band energies     occupation 
      1     -24.3211      2.00000
      2     -24.0194      2.00000
      3     -20.4742      2.00000
      4     -20.2648      2.00000
      5     -16.5709      2.00000
      6     -16.3977      2.00000
      7     -13.3494      2.00000
      8     -13.2666      2.00000
      9     -12.7114      2.00000
     10     -12.3501      2.00000
     11     -10.7644      2.00000
     12     -10.3957      2.00000
     13      -9.3687      2.00000
     14      -9.3434      2.00000
     15      -8.1848      2.00000
     16      -8.0093      2.00000
     17      -5.2004      2.00000
     18      -5.0305      2.00000
     19      -4.3588      2.00000
     20      -4.2602      2.00000
     21       1.9102      0.00000
     22       1.9678      0.00000
     23       2.4603      0.00000
     24       2.5507      0.00000
     25       3.2214      0.00000
     26       3.3601      0.00000
     27       3.4485      0.00000
     28       3.6256      0.00000

 k-point   144 :      -0.1176    0.4706    0.0000
  band No.  band energies     occupation 
      1     -24.4361      2.00000
      2     -24.1332      2.00000
      3     -20.0504      2.00000
      4     -19.8685      2.00000
      5     -16.7920      2.00000
      6     -16.6932      2.00000
      7     -13.7127      2.00000
      8     -13.6654      2.00000
      9     -12.3623      2.00000
     10     -12.0134      2.00000
     11     -10.9036      2.00000
     12     -10.5211      2.00000
     13      -9.4380      2.00000
     14      -9.4176      2.00000
     15      -8.1720      2.00000
     16      -7.9709      2.00000
     17      -5.1105      2.00000
     18      -4.9196      2.00000
     19      -4.2355      2.00000
     20      -4.1330      2.00000
     21       1.7801      0.00000
     22       1.8456      0.00000
     23       2.3659      0.00000
     24       2.4678      0.00000
     25       3.2575      0.00000
     26       3.3751      0.00000
     27       3.4251      0.00000
     28       3.5202      0.00000

 k-point   145 :      -0.0588    0.4706    0.0000
  band No.  band energies     occupation 
      1     -24.5053      2.00000
      2     -24.2017      2.00000
      3     -19.7302      2.00000
      4     -19.5761      2.00000
      5     -16.9634      2.00000
      6     -16.9307      2.00000
      7     -13.9420      2.00000
      8     -13.9291      2.00000
      9     -12.0885      2.00000
     10     -11.7580      2.00000
     11     -11.0219      2.00000
     12     -10.6267      2.00000
     13      -9.4899      2.00000
     14      -9.4807      2.00000
     15      -8.1813      2.00000
     16      -7.9675      2.00000
     17      -5.0472      2.00000
     18      -4.8459      2.00000
     19      -4.1552      2.00000
     20      -4.0503      2.00000
     21       1.7028      0.00000
     22       1.7701      0.00000
     23       2.3043      0.00000
     24       2.4048      0.00000
     25       3.1761      0.00000
     26       3.3559      0.00000
     27       3.4337      0.00000
     28       3.5878      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    0.4619: real time    0.4631
    FORLOC:  cpu time    0.0157: real time    0.0158
    FORNL :  cpu time    0.7440: real time    0.7460
    STRESS:  cpu time    3.7188: real time    3.7289
    FORCOR:  cpu time    0.1249: real time    0.1253
    FORHAR:  cpu time    0.0391: real time    0.0393
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         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    0.0379: real time    0.0398

  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 17151.10876 17062.16681-16929.43575     0.01168     0.00460     0.00315
  E(xc)    -159.06731  -159.45750  -160.64153     0.00029    -0.00008     0.00078
  Local  -34708.08107-34466.66433 34638.02906    -0.05337    -0.00810    -0.04832
  n-local   -72.80720   -76.10573   -84.34878    -0.00017    -0.00015     0.00244
  augment     2.67491     3.06823     4.41072    -0.00024     0.00003    -0.00043
  Kinetic   664.16582   676.79478   723.36802    -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      -1.45324    -1.31918    -2.12859     0.00396     0.00513    -0.03768
  in kB      -4.50223    -4.08690    -6.59450     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   -.331E-06 -.151E-06 -.166E-06
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   0.554E-07 -.330E-06 -.404E-06
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   -.222E-07 0.328E-06 -.173E-06
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.467E+01   -.145E-06 0.279E-06 0.239E-07
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   0.910E-07 0.155E-06 -.403E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   0.377E-07 -.128E-06 0.246E-06
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   0.703E-07 0.146E-06 0.309E-06
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   0.366E-07 -.997E-07 -.263E-06
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   -.781E-06 0.211E-06 -.297E-06
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   0.275E-06 -.286E-06 0.475E-06
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   -.438E-06 0.392E-06 0.117E-06
   0.128E+02 0.390E+02 0.330E+03   -.206E+02 -.500E+02 -.348E+03   0.774E+01 0.110E+02 0.176E+02   0.234E-06 -.584E-06 -.428E-06
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.184E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.184E-01 0.280E-01   -.918E-06 -.670E-07 -.962E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105912      0.098128     -0.318249
      0.30600      0.32863      0.72962         0.104067     -0.098993      0.323810
      2.30637      1.72224      0.72934         0.107278      0.103183      0.321955
      0.30556      2.48293     29.52288         0.105136     -0.100101     -0.314797
      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      0.388554
      0.83485      3.83389     29.60436         0.020837     -0.027057      0.157701
      2.83576      0.37109      0.64941         0.012101      0.027935     -0.161798
      0.83513      1.67963      0.64805         0.017136     -0.028332     -0.157341
      2.83535      2.52539     29.60394         0.019812      0.029310      0.158285
 -----------------------------------------------------------------------------------
    total drift:                                0.000180      0.000001     -0.000074


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95528274 eV

  energy  without entropy=      -82.95528274  energy(sigma->0) =      -82.95528274
  enthalpy is  TOTEN    =       -82.95495996 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1171: real time    0.1181


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


     LOOP+:  cpu time  298.8439: real time  300.0933
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   258506. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      93626. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :     109002. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      306.662
                            User time (sec):      303.992
                          System time (sec):        2.671
                         Elapsed time (sec):      308.017
  
                   Maximum memory used (kb):      321664.
                   Average memory used (kb):           0.
  
                          Minor page faults:       101159
                          Major page faults:            0
                 Voluntary context switches:         2961
