 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:13:39
 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     85 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.076923  0.000000  0.000000      2.000000
  0.153846  0.000000  0.000000      2.000000
  0.230769  0.000000  0.000000      2.000000
  0.307692  0.000000  0.000000      2.000000
  0.384615  0.000000  0.000000      2.000000
  0.461538  0.000000  0.000000      2.000000
  0.000000  0.076923  0.000000      2.000000
  0.076923  0.076923  0.000000      2.000000
  0.153846  0.076923  0.000000      2.000000
  0.230769  0.076923  0.000000      2.000000
  0.307692  0.076923  0.000000      2.000000
  0.384615  0.076923  0.000000      2.000000
  0.461538  0.076923  0.000000      2.000000
 -0.461538  0.076923  0.000000      2.000000
 -0.384615  0.076923  0.000000      2.000000
 -0.307692  0.076923  0.000000      2.000000
 -0.230769  0.076923  0.000000      2.000000
 -0.153846  0.076923  0.000000      2.000000
 -0.076923  0.076923  0.000000      2.000000
  0.000000  0.153846  0.000000      2.000000
  0.076923  0.153846  0.000000      2.000000
  0.153846  0.153846  0.000000      2.000000
  0.230769  0.153846  0.000000      2.000000
  0.307692  0.153846  0.000000      2.000000
  0.384615  0.153846  0.000000      2.000000
  0.461538  0.153846  0.000000      2.000000
 -0.461538  0.153846  0.000000      2.000000
 -0.384615  0.153846  0.000000      2.000000
 -0.307692  0.153846  0.000000      2.000000
 -0.230769  0.153846  0.000000      2.000000
 -0.153846  0.153846  0.000000      2.000000
 -0.076923  0.153846  0.000000      2.000000
  0.000000  0.230769  0.000000      2.000000
  0.076923  0.230769  0.000000      2.000000
  0.153846  0.230769  0.000000      2.000000
  0.230769  0.230769  0.000000      2.000000
  0.307692  0.230769  0.000000      2.000000
  0.384615  0.230769  0.000000      2.000000
  0.461538  0.230769  0.000000      2.000000
 -0.461538  0.230769  0.000000      2.000000
 -0.384615  0.230769  0.000000      2.000000
 -0.307692  0.230769  0.000000      2.000000
 -0.230769  0.230769  0.000000      2.000000
 -0.153846  0.230769  0.000000      2.000000
 -0.076923  0.230769  0.000000      2.000000
  0.000000  0.307692  0.000000      2.000000
  0.076923  0.307692  0.000000      2.000000
  0.153846  0.307692  0.000000      2.000000
  0.230769  0.307692  0.000000      2.000000
  0.307692  0.307692  0.000000      2.000000
  0.384615  0.307692  0.000000      2.000000
  0.461538  0.307692  0.000000      2.000000
 -0.461538  0.307692  0.000000      2.000000
 -0.384615  0.307692  0.000000      2.000000
 -0.307692  0.307692  0.000000      2.000000
 -0.230769  0.307692  0.000000      2.000000
 -0.153846  0.307692  0.000000      2.000000
 -0.076923  0.307692  0.000000      2.000000
  0.000000  0.384615  0.000000      2.000000
  0.076923  0.384615  0.000000      2.000000
  0.153846  0.384615  0.000000      2.000000
  0.230769  0.384615  0.000000      2.000000
  0.307692  0.384615  0.000000      2.000000
  0.384615  0.384615  0.000000      2.000000
  0.461538  0.384615  0.000000      2.000000
 -0.461538  0.384615  0.000000      2.000000
 -0.384615  0.384615  0.000000      2.000000
 -0.307692  0.384615  0.000000      2.000000
 -0.230769  0.384615  0.000000      2.000000
 -0.153846  0.384615  0.000000      2.000000
 -0.076923  0.384615  0.000000      2.000000
  0.000000  0.461538  0.000000      2.000000
  0.076923  0.461538  0.000000      2.000000
  0.153846  0.461538  0.000000      2.000000
  0.230769  0.461538  0.000000      2.000000
  0.307692  0.461538  0.000000      2.000000
  0.384615  0.461538  0.000000      2.000000
  0.461538  0.461538  0.000000      2.000000
 -0.461538  0.461538  0.000000      2.000000
 -0.384615  0.461538  0.000000      2.000000
 -0.307692  0.461538  0.000000      2.000000
 -0.230769  0.461538  0.000000      2.000000
 -0.153846  0.461538  0.000000      2.000000
 -0.076923  0.461538  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.019226  0.000000  0.000000      2.000000
  0.038451  0.000000  0.000000      2.000000
  0.057677  0.000000  0.000000      2.000000
  0.076902  0.000000  0.000000      2.000000
  0.096128  0.000000  0.000000      2.000000
  0.115353  0.000000  0.000000      2.000000
  0.000000  0.017854  0.000000      2.000000
  0.019226  0.017854  0.000000      2.000000
  0.038451  0.017854  0.000000      2.000000
  0.057677  0.017854  0.000000      2.000000
  0.076902  0.017854  0.000000      2.000000
  0.096128  0.017854  0.000000      2.000000
  0.115353  0.017854  0.000000      2.000000
 -0.115353  0.017854  0.000000      2.000000
 -0.096128  0.017854  0.000000      2.000000
 -0.076902  0.017854  0.000000      2.000000
 -0.057677  0.017854  0.000000      2.000000
 -0.038451  0.017854  0.000000      2.000000
 -0.019226  0.017854  0.000000      2.000000
  0.000000  0.035708  0.000000      2.000000
  0.019226  0.035708  0.000000      2.000000
  0.038451  0.035708  0.000000      2.000000
  0.057677  0.035708  0.000000      2.000000
  0.076902  0.035708  0.000000      2.000000
  0.096128  0.035708  0.000000      2.000000
  0.115353  0.035708  0.000000      2.000000
 -0.115353  0.035708  0.000000      2.000000
 -0.096128  0.035708  0.000000      2.000000
 -0.076902  0.035708  0.000000      2.000000
 -0.057677  0.035708  0.000000      2.000000
 -0.038451  0.035708  0.000000      2.000000
 -0.019226  0.035708  0.000000      2.000000
  0.000000  0.053562  0.000000      2.000000
  0.019226  0.053562  0.000000      2.000000
  0.038451  0.053562  0.000000      2.000000
  0.057677  0.053562  0.000000      2.000000
  0.076902  0.053562  0.000000      2.000000
  0.096128  0.053562  0.000000      2.000000
  0.115353  0.053562  0.000000      2.000000
 -0.115353  0.053562  0.000000      2.000000
 -0.096128  0.053562  0.000000      2.000000
 -0.076902  0.053562  0.000000      2.000000
 -0.057677  0.053562  0.000000      2.000000
 -0.038451  0.053562  0.000000      2.000000
 -0.019226  0.053562  0.000000      2.000000
  0.000000  0.071416  0.000000      2.000000
  0.019226  0.071416  0.000000      2.000000
  0.038451  0.071416  0.000000      2.000000
  0.057677  0.071416  0.000000      2.000000
  0.076902  0.071416  0.000000      2.000000
  0.096128  0.071416  0.000000      2.000000
  0.115353  0.071416  0.000000      2.000000
 -0.115353  0.071416  0.000000      2.000000
 -0.096128  0.071416  0.000000      2.000000
 -0.076902  0.071416  0.000000      2.000000
 -0.057677  0.071416  0.000000      2.000000
 -0.038451  0.071416  0.000000      2.000000
 -0.019226  0.071416  0.000000      2.000000
  0.000000  0.089270  0.000000      2.000000
  0.019226  0.089270  0.000000      2.000000
  0.038451  0.089270  0.000000      2.000000
  0.057677  0.089270  0.000000      2.000000
  0.076902  0.089270  0.000000      2.000000
  0.096128  0.089270  0.000000      2.000000
  0.115353  0.089270  0.000000      2.000000
 -0.115353  0.089270  0.000000      2.000000
 -0.096128  0.089270  0.000000      2.000000
 -0.076902  0.089270  0.000000      2.000000
 -0.057677  0.089270  0.000000      2.000000
 -0.038451  0.089270  0.000000      2.000000
 -0.019226  0.089270  0.000000      2.000000
  0.000000  0.107124  0.000000      2.000000
  0.019226  0.107124  0.000000      2.000000
  0.038451  0.107124  0.000000      2.000000
  0.057677  0.107124  0.000000      2.000000
  0.076902  0.107124  0.000000      2.000000
  0.096128  0.107124  0.000000      2.000000
  0.115353  0.107124  0.000000      2.000000
 -0.115353  0.107124  0.000000      2.000000
 -0.096128  0.107124  0.000000      2.000000
 -0.076902  0.107124  0.000000      2.000000
 -0.057677  0.107124  0.000000      2.000000
 -0.038451  0.107124  0.000000      2.000000
 -0.019226  0.107124  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     85   k-points in BZ     NKDIM =     85   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       0.006
   0.01922551  0.00000000  0.00000000       0.012
   0.03845101  0.00000000  0.00000000       0.012
   0.05767652  0.00000000  0.00000000       0.012
   0.07690203  0.00000000  0.00000000       0.012
   0.09612754  0.00000000  0.00000000       0.012
   0.11535304  0.00000000  0.00000000       0.012
   0.00000000  0.01785400  0.00000000       0.012
   0.01922551  0.01785400  0.00000000       0.012
   0.03845101  0.01785400  0.00000000       0.012
   0.05767652  0.01785400  0.00000000       0.012
   0.07690203  0.01785400  0.00000000       0.012
   0.09612754  0.01785400  0.00000000       0.012
   0.11535304  0.01785400  0.00000000       0.012
  -0.11535304  0.01785400  0.00000000       0.012
  -0.09612754  0.01785400  0.00000000       0.012
  -0.07690203  0.01785400  0.00000000       0.012
  -0.05767652  0.01785400  0.00000000       0.012
  -0.03845101  0.01785400  0.00000000       0.012
  -0.01922551  0.01785400  0.00000000       0.012
   0.00000000  0.03570800  0.00000000       0.012
   0.01922551  0.03570800  0.00000000       0.012
   0.03845101  0.03570800  0.00000000       0.012
   0.05767652  0.03570800  0.00000000       0.012
   0.07690203  0.03570800  0.00000000       0.012
   0.09612754  0.03570800  0.00000000       0.012
   0.11535304  0.03570800  0.00000000       0.012
  -0.11535304  0.03570800  0.00000000       0.012
  -0.09612754  0.03570800  0.00000000       0.012
  -0.07690203  0.03570800  0.00000000       0.012
  -0.05767652  0.03570800  0.00000000       0.012
  -0.03845101  0.03570800  0.00000000       0.012
  -0.01922551  0.03570800  0.00000000       0.012
   0.00000000  0.05356200  0.00000000       0.012
   0.01922551  0.05356200  0.00000000       0.012
   0.03845101  0.05356200  0.00000000       0.012
   0.05767652  0.05356200  0.00000000       0.012
   0.07690203  0.05356200  0.00000000       0.012
   0.09612754  0.05356200  0.00000000       0.012
   0.11535304  0.05356200  0.00000000       0.012
  -0.11535304  0.05356200  0.00000000       0.012
  -0.09612754  0.05356200  0.00000000       0.012
  -0.07690203  0.05356200  0.00000000       0.012
  -0.05767652  0.05356200  0.00000000       0.012
  -0.03845101  0.05356200  0.00000000       0.012
  -0.01922551  0.05356200  0.00000000       0.012
   0.00000000  0.07141600  0.00000000       0.012
   0.01922551  0.07141600  0.00000000       0.012
   0.03845101  0.07141600  0.00000000       0.012
   0.05767652  0.07141600  0.00000000       0.012
   0.07690203  0.07141600  0.00000000       0.012
   0.09612754  0.07141600  0.00000000       0.012
   0.11535304  0.07141600  0.00000000       0.012
  -0.11535304  0.07141600  0.00000000       0.012
  -0.09612754  0.07141600  0.00000000       0.012
  -0.07690203  0.07141600  0.00000000       0.012
  -0.05767652  0.07141600  0.00000000       0.012
  -0.03845101  0.07141600  0.00000000       0.012
  -0.01922551  0.07141600  0.00000000       0.012
   0.00000000  0.08927000  0.00000000       0.012
   0.01922551  0.08927000  0.00000000       0.012
   0.03845101  0.08927000  0.00000000       0.012
   0.05767652  0.08927000  0.00000000       0.012
   0.07690203  0.08927000  0.00000000       0.012
   0.09612754  0.08927000  0.00000000       0.012
   0.11535304  0.08927000  0.00000000       0.012
  -0.11535304  0.08927000  0.00000000       0.012
  -0.09612754  0.08927000  0.00000000       0.012
  -0.07690203  0.08927000  0.00000000       0.012
  -0.05767652  0.08927000  0.00000000       0.012
  -0.03845101  0.08927000  0.00000000       0.012
  -0.01922551  0.08927000  0.00000000       0.012
   0.00000000  0.10712400  0.00000000       0.012
   0.01922551  0.10712400  0.00000000       0.012
   0.03845101  0.10712400  0.00000000       0.012
   0.05767652  0.10712400  0.00000000       0.012
   0.07690203  0.10712400  0.00000000       0.012
   0.09612754  0.10712400  0.00000000       0.012
   0.11535304  0.10712400  0.00000000       0.012
  -0.11535304  0.10712400  0.00000000       0.012
  -0.09612754  0.10712400  0.00000000       0.012
  -0.07690203  0.10712400  0.00000000       0.012
  -0.05767652  0.10712400  0.00000000       0.012
  -0.03845101  0.10712400  0.00000000       0.012
  -0.01922551  0.10712400  0.00000000       0.012
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.006
   0.07692308  0.00000000  0.00000000       0.012
   0.15384615  0.00000000  0.00000000       0.012
   0.23076923  0.00000000  0.00000000       0.012
   0.30769231  0.00000000  0.00000000       0.012
   0.38461538  0.00000000  0.00000000       0.012
   0.46153846  0.00000000  0.00000000       0.012
   0.00000000  0.07692308  0.00000000       0.012
   0.07692308  0.07692308  0.00000000       0.012
   0.15384615  0.07692308  0.00000000       0.012
   0.23076923  0.07692308  0.00000000       0.012
   0.30769231  0.07692308  0.00000000       0.012
   0.38461538  0.07692308  0.00000000       0.012
   0.46153846  0.07692308  0.00000000       0.012
  -0.46153846  0.07692308  0.00000000       0.012
  -0.38461538  0.07692308  0.00000000       0.012
  -0.30769231  0.07692308  0.00000000       0.012
  -0.23076923  0.07692308  0.00000000       0.012
  -0.15384615  0.07692308  0.00000000       0.012
  -0.07692308  0.07692308  0.00000000       0.012
   0.00000000  0.15384615  0.00000000       0.012
   0.07692308  0.15384615  0.00000000       0.012
   0.15384615  0.15384615  0.00000000       0.012
   0.23076923  0.15384615  0.00000000       0.012
   0.30769231  0.15384615  0.00000000       0.012
   0.38461538  0.15384615  0.00000000       0.012
   0.46153846  0.15384615  0.00000000       0.012
  -0.46153846  0.15384615  0.00000000       0.012
  -0.38461538  0.15384615  0.00000000       0.012
  -0.30769231  0.15384615  0.00000000       0.012
  -0.23076923  0.15384615  0.00000000       0.012
  -0.15384615  0.15384615  0.00000000       0.012
  -0.07692308  0.15384615  0.00000000       0.012
   0.00000000  0.23076923  0.00000000       0.012
   0.07692308  0.23076923  0.00000000       0.012
   0.15384615  0.23076923  0.00000000       0.012
   0.23076923  0.23076923  0.00000000       0.012
   0.30769231  0.23076923  0.00000000       0.012
   0.38461538  0.23076923  0.00000000       0.012
   0.46153846  0.23076923  0.00000000       0.012
  -0.46153846  0.23076923  0.00000000       0.012
  -0.38461538  0.23076923  0.00000000       0.012
  -0.30769231  0.23076923  0.00000000       0.012
  -0.23076923  0.23076923  0.00000000       0.012
  -0.15384615  0.23076923  0.00000000       0.012
  -0.07692308  0.23076923  0.00000000       0.012
   0.00000000  0.30769231  0.00000000       0.012
   0.07692308  0.30769231  0.00000000       0.012
   0.15384615  0.30769231  0.00000000       0.012
   0.23076923  0.30769231  0.00000000       0.012
   0.30769231  0.30769231  0.00000000       0.012
   0.38461538  0.30769231  0.00000000       0.012
   0.46153846  0.30769231  0.00000000       0.012
  -0.46153846  0.30769231  0.00000000       0.012
  -0.38461538  0.30769231  0.00000000       0.012
  -0.30769231  0.30769231  0.00000000       0.012
  -0.23076923  0.30769231  0.00000000       0.012
  -0.15384615  0.30769231  0.00000000       0.012
  -0.07692308  0.30769231  0.00000000       0.012
   0.00000000  0.38461538  0.00000000       0.012
   0.07692308  0.38461538  0.00000000       0.012
   0.15384615  0.38461538  0.00000000       0.012
   0.23076923  0.38461538  0.00000000       0.012
   0.30769231  0.38461538  0.00000000       0.012
   0.38461538  0.38461538  0.00000000       0.012
   0.46153846  0.38461538  0.00000000       0.012
  -0.46153846  0.38461538  0.00000000       0.012
  -0.38461538  0.38461538  0.00000000       0.012
  -0.30769231  0.38461538  0.00000000       0.012
  -0.23076923  0.38461538  0.00000000       0.012
  -0.15384615  0.38461538  0.00000000       0.012
  -0.07692308  0.38461538  0.00000000       0.012
   0.00000000  0.46153846  0.00000000       0.012
   0.07692308  0.46153846  0.00000000       0.012
   0.15384615  0.46153846  0.00000000       0.012
   0.23076923  0.46153846  0.00000000       0.012
   0.30769231  0.46153846  0.00000000       0.012
   0.38461538  0.46153846  0.00000000       0.012
   0.46153846  0.46153846  0.00000000       0.012
  -0.46153846  0.46153846  0.00000000       0.012
  -0.38461538  0.46153846  0.00000000       0.012
  -0.30769231  0.46153846  0.00000000       0.012
  -0.23076923  0.46153846  0.00000000       0.012
  -0.15384615  0.46153846  0.00000000       0.012
  -0.07692308  0.46153846  0.00000000       0.012
 
 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 :   0.0769 0.0000 0.0000  plane waves:   26543
 k-point  3 :   0.1538 0.0000 0.0000  plane waves:   26569
 k-point  4 :   0.2308 0.0000 0.0000  plane waves:   26548
 k-point  5 :   0.3077 0.0000 0.0000  plane waves:   26542
 k-point  6 :   0.3846 0.0000 0.0000  plane waves:   26514
 k-point  7 :   0.4615 0.0000 0.0000  plane waves:   26460
 k-point  8 :   0.0000 0.0769 0.0000  plane waves:   26560
 k-point  9 :   0.0769 0.0769 0.0000  plane waves:   26553
 k-point 10 :   0.1538 0.0769 0.0000  plane waves:   26559
 k-point 11 :   0.2308 0.0769 0.0000  plane waves:   26532
 k-point 12 :   0.3077 0.0769 0.0000  plane waves:   26534
 k-point 13 :   0.3846 0.0769 0.0000  plane waves:   26506
 k-point 14 :   0.4615 0.0769 0.0000  plane waves:   26509
 k-point 15 :  -0.4615 0.0769 0.0000  plane waves:   26509
 k-point 16 :  -0.3846 0.0769 0.0000  plane waves:   26506
 k-point 17 :  -0.3077 0.0769 0.0000  plane waves:   26534
 k-point 18 :  -0.2308 0.0769 0.0000  plane waves:   26532
 k-point 19 :  -0.1538 0.0769 0.0000  plane waves:   26559
 k-point 20 :  -0.0769 0.0769 0.0000  plane waves:   26553
 k-point 21 :   0.0000 0.1538 0.0000  plane waves:   26604
 k-point 22 :   0.0769 0.1538 0.0000  plane waves:   26575
 k-point 23 :   0.1538 0.1538 0.0000  plane waves:   26562
 k-point 24 :   0.2308 0.1538 0.0000  plane waves:   26545
 k-point 25 :   0.3077 0.1538 0.0000  plane waves:   26543
 k-point 26 :   0.3846 0.1538 0.0000  plane waves:   26526
 k-point 27 :   0.4615 0.1538 0.0000  plane waves:   26535
 k-point 28 :  -0.4615 0.1538 0.0000  plane waves:   26535
 k-point 29 :  -0.3846 0.1538 0.0000  plane waves:   26526
 k-point 30 :  -0.3077 0.1538 0.0000  plane waves:   26543
 k-point 31 :  -0.2308 0.1538 0.0000  plane waves:   26545
 k-point 32 :  -0.1538 0.1538 0.0000  plane waves:   26562
 k-point 33 :  -0.0769 0.1538 0.0000  plane waves:   26575
 k-point 34 :   0.0000 0.2308 0.0000  plane waves:   26608
 k-point 35 :   0.0769 0.2308 0.0000  plane waves:   26613
 k-point 36 :   0.1538 0.2308 0.0000  plane waves:   26560
 k-point 37 :   0.2308 0.2308 0.0000  plane waves:   26542
 k-point 38 :   0.3077 0.2308 0.0000  plane waves:   26585
 k-point 39 :   0.3846 0.2308 0.0000  plane waves:   26565
 k-point 40 :   0.4615 0.2308 0.0000  plane waves:   26552
 k-point 41 :  -0.4615 0.2308 0.0000  plane waves:   26552
 k-point 42 :  -0.3846 0.2308 0.0000  plane waves:   26565
 k-point 43 :  -0.3077 0.2308 0.0000  plane waves:   26585
 k-point 44 :  -0.2308 0.2308 0.0000  plane waves:   26542
 k-point 45 :  -0.1538 0.2308 0.0000  plane waves:   26560
 k-point 46 :  -0.0769 0.2308 0.0000  plane waves:   26613
 k-point 47 :   0.0000 0.3077 0.0000  plane waves:   26620
 k-point 48 :   0.0769 0.3077 0.0000  plane waves:   26589
 k-point 49 :   0.1538 0.3077 0.0000  plane waves:   26556
 k-point 50 :   0.2308 0.3077 0.0000  plane waves:   26572
 k-point 51 :   0.3077 0.3077 0.0000  plane waves:   26572
 k-point 52 :   0.3846 0.3077 0.0000  plane waves:   26603
 k-point 53 :   0.4615 0.3077 0.0000  plane waves:   26631
 k-point 54 :  -0.4615 0.3077 0.0000  plane waves:   26631
 k-point 55 :  -0.3846 0.3077 0.0000  plane waves:   26603
 k-point 56 :  -0.3077 0.3077 0.0000  plane waves:   26572
 k-point 57 :  -0.2308 0.3077 0.0000  plane waves:   26572
 k-point 58 :  -0.1538 0.3077 0.0000  plane waves:   26556
 k-point 59 :  -0.0769 0.3077 0.0000  plane waves:   26589
 k-point 60 :   0.0000 0.3846 0.0000  plane waves:   26602
 k-point 61 :   0.0769 0.3846 0.0000  plane waves:   26579
 k-point 62 :   0.1538 0.3846 0.0000  plane waves:   26589
 k-point 63 :   0.2308 0.3846 0.0000  plane waves:   26565
 k-point 64 :   0.3077 0.3846 0.0000  plane waves:   26599
 k-point 65 :   0.3846 0.3846 0.0000  plane waves:   26629
 k-point 66 :   0.4615 0.3846 0.0000  plane waves:   26664
 k-point 67 :  -0.4615 0.3846 0.0000  plane waves:   26664
 k-point 68 :  -0.3846 0.3846 0.0000  plane waves:   26629
 k-point 69 :  -0.3077 0.3846 0.0000  plane waves:   26599
 k-point 70 :  -0.2308 0.3846 0.0000  plane waves:   26565
 k-point 71 :  -0.1538 0.3846 0.0000  plane waves:   26589
 k-point 72 :  -0.0769 0.3846 0.0000  plane waves:   26579
 k-point 73 :   0.0000 0.4615 0.0000  plane waves:   26554
 k-point 74 :   0.0769 0.4615 0.0000  plane waves:   26572
 k-point 75 :   0.1538 0.4615 0.0000  plane waves:   26578
 k-point 76 :   0.2308 0.4615 0.0000  plane waves:   26571
 k-point 77 :   0.3077 0.4615 0.0000  plane waves:   26602
 k-point 78 :   0.3846 0.4615 0.0000  plane waves:   26639
 k-point 79 :   0.4615 0.4615 0.0000  plane waves:   26680
 k-point 80 :  -0.4615 0.4615 0.0000  plane waves:   26680
 k-point 81 :  -0.3846 0.4615 0.0000  plane waves:   26639
 k-point 82 :  -0.3077 0.4615 0.0000  plane waves:   26602
 k-point 83 :  -0.2308 0.4615 0.0000  plane waves:   26571
 k-point 84 :  -0.1538 0.4615 0.0000  plane waves:   26578
 k-point 85 :  -0.0769 0.4615 0.0000  plane waves:   26572

 maximum and minimum number of plane-waves per node :      3360     3270

 maximum number of plane-waves:     26680
 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   174640. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      55017. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      63745. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ =139
  (NGX  = 80   NGY  = 80   NGZ  =560)
  gives a total of  50179 points

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


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


 Maximum index for augmentation-charges          748 (set IRDMAX)


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


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

    FEWALD:  cpu time    0.0056: real time    0.0056


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


    POTLOK:  cpu time    0.1314: real time    0.1387
    SETDIJ:  cpu time    0.0011: real time    0.0013
     EDDAV:  cpu time    5.1126: real time    5.1293
       DOS:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    5.2468: real time    5.2709

 eigenvalue-minimisations  :  4816
 total energy-change (2. order) : 0.4453915E+03  (-0.1706478E+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 =        -0.00012001
  eigenvalues    EBANDS =      -112.60724454
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       445.39151003 eV

  energy without entropy =      445.39163004  energy(sigma->0) =      445.39157003


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




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


     EDDAV:  cpu time    7.2361: real time    7.2580
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    7.2367: real time    7.2585

 eigenvalue-minimisations  :  7688
 total energy-change (2. order) :-0.4430999E+03  (-0.4253631E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -555.70730090
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.29157368 eV

  energy without entropy =        2.29157368  energy(sigma->0) =        2.29157368


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




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


     EDDAV:  cpu time    5.6201: real time    5.6374
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    5.6206: real time    5.6379

 eigenvalue-minimisations  :  5480
 total energy-change (2. order) :-0.8539055E+02  (-0.8516280E+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 =      -641.09785522
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.09898064 eV

  energy without entropy =      -83.09898064  energy(sigma->0) =      -83.09898064


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




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


     EDDAV:  cpu time    6.5586: real time    6.5773
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    6.5592: real time    6.5779

 eigenvalue-minimisations  :  6848
 total energy-change (2. order) :-0.3151533E+01  (-0.3141500E+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 =      -644.24938792
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.25051334 eV

  energy without entropy =      -86.25051334  energy(sigma->0) =      -86.25051334


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




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


     EDDAV:  cpu time    6.8391: real time    6.8598
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2760: real time    0.2769
    MIXING:  cpu time    0.0060: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    7.1216: real time    7.1434

 eigenvalue-minimisations  :  7176
 total energy-change (2. order) :-0.6475263E-01  (-0.6462889E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5581058 magnetization 

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -644.31414055
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31526597 eV

  energy without entropy =      -86.31526597  energy(sigma->0) =      -86.31526597


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




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


    POTLOK:  cpu time    0.1093: real time    0.1097
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    6.4657: real time    6.4847
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.2735: real time    0.2743
    MIXING:  cpu time    0.0056: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    6.8572: real time    6.8776

 eigenvalue-minimisations  :  6652
 total energy-change (2. order) : 0.3371545E+01  (-0.6228344E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4292377 magnetization 

 Broyden mixing:
  rms(total) = 0.77764E+00    rms(broyden)= 0.77764E+00
  rms(prec ) = 0.79330E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6539
  1.6539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.08268694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21699284
  PAW double counting   =      1984.90794866    -1992.76778348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.41115889
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94372131 eV

  energy without entropy =      -82.94372131  energy(sigma->0) =      -82.94372131


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




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


    POTLOK:  cpu time    0.1073: real time    0.1078
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    6.2141: real time    6.2315
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2773: real time    0.2780
    MIXING:  cpu time    0.0142: real time    0.0143
    --------------------------------------------
      LOOP:  cpu time    6.6159: real time    6.6345

 eigenvalue-minimisations  :  6344
 total energy-change (2. order) : 0.7988395E+00  (-0.1527295E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3943072 magnetization 

 Broyden mixing:
  rms(total) = 0.30422E+00    rms(broyden)= 0.30422E+00
  rms(prec ) = 0.30915E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8111
  1.2238  2.3983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.49560084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22280542
  PAW double counting   =      2901.09298503    -2909.50538084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.65265711
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14488186 eV

  energy without entropy =      -82.14488186  energy(sigma->0) =      -82.14488186


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




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


    POTLOK:  cpu time    0.1074: real time    0.1080
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    6.4231: real time    6.4421
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2786: real time    0.2794
    MIXING:  cpu time    0.0083: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    6.8212: real time    6.8416

 eigenvalue-minimisations  :  6628
 total energy-change (2. order) : 0.7777246E-01  (-0.2332093E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3959155 magnetization 

 Broyden mixing:
  rms(total) = 0.76781E-01    rms(broyden)= 0.76781E-01
  rms(prec ) = 0.80652E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7422
  1.1683  2.3234  1.7348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.85464069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96199122
  PAW double counting   =      3466.79708971    -3475.38882191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.77569421
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06710940 eV

  energy without entropy =      -82.06710940  energy(sigma->0) =      -82.06710940


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




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


    POTLOK:  cpu time    0.1089: real time    0.1093
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    6.2345: real time    6.2535
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.2745: real time    0.2752
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    6.6254: real time    6.6456

 eigenvalue-minimisations  :  6388
 total energy-change (2. order) : 0.1065839E-01  (-0.3165521E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3941878 magnetization 

 Broyden mixing:
  rms(total) = 0.20315E-01    rms(broyden)= 0.20315E-01
  rms(prec ) = 0.26271E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6603
  2.4720  1.1106  1.1106  1.9482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.46339369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95148351
  PAW double counting   =      3508.79446224    -3517.35510764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.17686192
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05645101 eV

  energy without entropy =      -82.05645101  energy(sigma->0) =      -82.05645101


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




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


    POTLOK:  cpu time    0.1079: real time    0.1085
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    6.5040: real time    6.5235
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.2750: real time    0.2759
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    6.8951: real time    6.9162

 eigenvalue-minimisations  :  6760
 total energy-change (2. order) : 0.3854668E-02  (-0.2737675E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3938379 magnetization 

 Broyden mixing:
  rms(total) = 0.11229E-01    rms(broyden)= 0.11229E-01
  rms(prec ) = 0.17237E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6860
  2.3170  2.3170  1.0461  1.3749  1.3749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.48585268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99371280
  PAW double counting   =      3533.64306185    -3542.20006274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.19642206
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05259634 eV

  energy without entropy =      -82.05259634  energy(sigma->0) =      -82.05259634


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




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


    POTLOK:  cpu time    0.1085: real time    0.1090
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    5.9819: real time    5.9982
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.2768: real time    0.2774
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    6.3758: real time    6.3934

 eigenvalue-minimisations  :  6080
 total energy-change (2. order) : 0.1950537E-02  (-0.3570615E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942866 magnetization 

 Broyden mixing:
  rms(total) = 0.87116E-02    rms(broyden)= 0.87116E-02
  rms(prec ) = 0.12117E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7591
  3.1358  2.5516  1.7195  1.0450  1.0515  1.0515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.42535071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01901037
  PAW double counting   =      3520.06068310    -3528.61190398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.28605108
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05064580 eV

  energy without entropy =      -82.05064580  energy(sigma->0) =      -82.05064580


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




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


    POTLOK:  cpu time    0.1087: real time    0.1092
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    6.0243: real time    6.0419
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2742: real time    0.2750
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    6.4169: real time    6.4357

 eigenvalue-minimisations  :  6088
 total energy-change (2. order) : 0.2557765E-03  (-0.1791290E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3929023 magnetization 

 Broyden mixing:
  rms(total) = 0.44305E-02    rms(broyden)= 0.44304E-02
  rms(prec ) = 0.64869E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9412
  3.8956  2.6915  1.8962  1.8962  0.9508  1.1291  1.1291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.34489284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06093995
  PAW double counting   =      3524.42910088    -3532.97972885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.40877566
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05039003 eV

  energy without entropy =      -82.05039003  energy(sigma->0) =      -82.05039003


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




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


    POTLOK:  cpu time    0.1092: real time    0.1097
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    5.8148: real time    5.8314
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.2741: real time    0.2748
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    6.2071: real time    6.2248

 eigenvalue-minimisations  :  5828
 total energy-change (2. order) :-0.1448048E-02  (-0.5702848E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926316 magnetization 

 Broyden mixing:
  rms(total) = 0.33218E-02    rms(broyden)= 0.33218E-02
  rms(prec ) = 0.40867E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0388
  5.3764  2.4533  2.4533  1.7134  0.9376  1.1616  1.1074  1.1074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.33852503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06468209
  PAW double counting   =      3520.20179689    -3528.74935705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.42340146
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05183808 eV

  energy without entropy =      -82.05183808  energy(sigma->0) =      -82.05183808


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




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


    POTLOK:  cpu time    0.1095: real time    0.1101
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    5.9422: real time    5.9596
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2765: real time    0.2772
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    6.3378: real time    6.3563

 eigenvalue-minimisations  :  5956
 total energy-change (2. order) :-0.6961244E-03  (-0.1637665E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926879 magnetization 

 Broyden mixing:
  rms(total) = 0.14949E-02    rms(broyden)= 0.14949E-02
  rms(prec ) = 0.20147E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2242
  6.5803  3.0412  2.3338  2.2090  1.4899  1.1597  1.1597  0.9556  1.0890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.24679856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.07046789
  PAW double counting   =      3520.62004560    -3529.16891899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.52029662
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05253420 eV

  energy without entropy =      -82.05253420  energy(sigma->0) =      -82.05253420


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




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


    POTLOK:  cpu time    0.1112: real time    0.1117
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    5.6059: real time    5.6212
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.2743: real time    0.2750
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    5.9991: real time    6.0154

 eigenvalue-minimisations  :  5516
 total energy-change (2. order) :-0.8575463E-03  (-0.1051448E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927263 magnetization 

 Broyden mixing:
  rms(total) = 0.85476E-03    rms(broyden)= 0.85475E-03
  rms(prec ) = 0.10521E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2314
  7.2166  3.3643  2.5092  2.0441  1.7186  1.1520  1.1520  1.2185  0.9532  0.9858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.27875583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06720327
  PAW double counting   =      3520.29894487    -3528.84839645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.48535408
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05339175 eV

  energy without entropy =      -82.05339175  energy(sigma->0) =      -82.05339175


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




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


    POTLOK:  cpu time    0.1098: real time    0.1104
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    5.7648: real time    5.7808
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2760: real time    0.2767
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    6.1587: real time    6.1760

 eigenvalue-minimisations  :  5752
 total energy-change (2. order) :-0.3656448E-03  (-0.2378196E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926837 magnetization 

 Broyden mixing:
  rms(total) = 0.65428E-03    rms(broyden)= 0.65427E-03
  rms(prec ) = 0.76617E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3948
  7.8247  4.3479  2.5994  2.5994  2.0672  1.5889  1.1517  1.1517  1.0845  1.0076
  0.9194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.55433202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06818693
  PAW double counting   =      3520.81182791    -3529.36133995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.21106674
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05375739 eV

  energy without entropy =      -82.05375739  energy(sigma->0) =      -82.05375739


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




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


    POTLOK:  cpu time    0.1068: real time    0.1073
    SETDIJ:  cpu time    0.0021: real time    0.0022
     EDDAV:  cpu time    5.3539: real time    5.3687
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.2739: real time    0.2746
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    5.7436: real time    5.7597

 eigenvalue-minimisations  :  5204
 total energy-change (2. order) :-0.3439554E-03  (-0.6484534E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926177 magnetization 

 Broyden mixing:
  rms(total) = 0.47343E-03    rms(broyden)= 0.47343E-03
  rms(prec ) = 0.50933E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3962
  7.9107  5.0555  2.8049  2.5605  1.7823  1.6642  1.6642  1.1624  1.1624  0.9403
  1.0235  1.0235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.69209839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06784361
  PAW double counting   =      3520.80740235    -3529.35614567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.07406974
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05410135 eV

  energy without entropy =      -82.05410135  energy(sigma->0) =      -82.05410135


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




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


    POTLOK:  cpu time    0.1099: real time    0.1105
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    5.8219: real time    5.8391
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2759: real time    0.2767
    MIXING:  cpu time    0.0147: real time    0.0147
    --------------------------------------------
      LOOP:  cpu time    6.2237: real time    6.2422

 eigenvalue-minimisations  :  5824
 total energy-change (2. order) :-0.5460595E-04  (-0.6903749E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926654 magnetization 

 Broyden mixing:
  rms(total) = 0.15753E-03    rms(broyden)= 0.15753E-03
  rms(prec ) = 0.19558E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3946
  8.1844  5.3133  2.9318  2.6092  2.1145  2.1145  1.4116  1.1884  1.1884  0.9635
  0.9635  1.0734  1.0734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.75733569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06763027
  PAW double counting   =      3520.70796083    -3529.25696032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.00841752
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05415595 eV

  energy without entropy =      -82.05415595  energy(sigma->0) =      -82.05415595


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




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


    POTLOK:  cpu time    0.1083: real time    0.1088
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    5.4047: real time    5.4195
       DOS:  cpu time    0.0005: real time    0.0006
    CHARGE:  cpu time    0.2754: real time    0.2761
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    5.7995: real time    5.8154

 eigenvalue-minimisations  :  5256
 total energy-change (2. order) :-0.4460750E-04  (-0.3948692E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926556 magnetization 

 Broyden mixing:
  rms(total) = 0.73699E-04    rms(broyden)= 0.73699E-04
  rms(prec ) = 0.10069E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3879
  8.0314  5.9435  3.0785  2.7425  2.5754  1.8631  1.5921  1.2014  1.2014  0.9442
  1.0269  1.0703  1.0802  1.0802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.77137229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06723964
  PAW double counting   =      3520.68040346    -3529.22940324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.99403462
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05420056 eV

  energy without entropy =      -82.05420056  energy(sigma->0) =      -82.05420056


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




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


    POTLOK:  cpu time    0.1106: real time    0.1112
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    5.3399: real time    5.3543
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.2741: real time    0.2748
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    5.7329: real time    5.7485

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1753120E-04  (-0.8933157E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926542 magnetization 

 Broyden mixing:
  rms(total) = 0.46443E-04    rms(broyden)= 0.46443E-04
  rms(prec ) = 0.63645E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4365
  8.1369  6.4018  3.8661  2.8252  2.3992  2.0142  2.0142  1.4053  1.1961  1.1961
  1.1042  1.1042  0.9474  0.9683  0.9683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.80020582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06735562
  PAW double counting   =      3520.68869588    -3529.23775439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.96527587
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05421809 eV

  energy without entropy =      -82.05421809  energy(sigma->0) =      -82.05421809


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




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


    POTLOK:  cpu time    0.1091: real time    0.1097
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    4.9920: real time    5.0060
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2778: real time    0.2786
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    5.3880: real time    5.4033

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.1145539E-04  (-0.4802885E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926517 magnetization 

 Broyden mixing:
  rms(total) = 0.24839E-04    rms(broyden)= 0.24839E-04
  rms(prec ) = 0.32827E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4773
  8.0903  7.1066  4.4839  2.8694  2.5046  2.5046  1.7881  1.6338  1.2090  1.2090
  1.1663  1.1663  1.0107  1.0107  0.9613  0.9228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82185849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734512
  PAW double counting   =      3520.66276482    -3529.21177304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94367444
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422955 eV

  energy without entropy =      -82.05422955  energy(sigma->0) =      -82.05422955


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




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


    POTLOK:  cpu time    0.1088: real time    0.1094
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    4.7496: real time    4.7844
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2728: real time    0.2745
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    5.1408: real time    5.1780

 eigenvalue-minimisations  :  4316
 total energy-change (2. order) :-0.4006431E-05  (-0.4877831E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926502 magnetization 

 Broyden mixing:
  rms(total) = 0.27156E-04    rms(broyden)= 0.27156E-04
  rms(prec ) = 0.29794E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5654
  7.9521  7.9521  4.9895  3.2922  2.6644  2.5642  2.2757  1.8392  1.5271  1.1936
  1.1936  1.1632  1.1632  0.9726  0.9726  0.9761  0.9202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83199556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734464
  PAW double counting   =      3520.71000228    -3529.25899784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93355356
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423355 eV

  energy without entropy =      -82.05423355  energy(sigma->0) =      -82.05423355


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




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


    POTLOK:  cpu time    0.1091: real time    0.1100
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    4.5211: real time    4.5549
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.2746: real time    0.2761
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    4.9148: real time    4.9512

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.2345103E-05  (-0.3071498E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926525 magnetization 

 Broyden mixing:
  rms(total) = 0.84445E-05    rms(broyden)= 0.84439E-05
  rms(prec ) = 0.93062E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5335
  8.2116  8.2116  5.3747  3.5087  2.6982  2.5132  2.2873  1.8712  1.5395  1.2012
  1.2012  1.1589  1.1589  0.9902  0.9902  0.9725  0.8572  0.8572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83934152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06737463
  PAW double counting   =      3520.69211882    -3529.24112976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92622457
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423590 eV

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


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




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


    POTLOK:  cpu time    0.1088: real time    0.1098
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    4.9467: real time    4.9834
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2726: real time    0.2745
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    5.3383: real time    5.3779

 eigenvalue-minimisations  :  4644
 total energy-change (2. order) :-0.2942975E-06  (-0.3203735E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926518 magnetization 

 Broyden mixing:
  rms(total) = 0.81840E-05    rms(broyden)= 0.81838E-05
  rms(prec ) = 0.87083E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5504
  8.8234  8.2793  5.6404  3.8340  2.8082  2.4309  2.2563  1.9316  1.6183  1.3289
  1.3289  1.1747  1.1747  1.1121  0.9533  0.9533  0.9890  0.9469  0.8742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84016317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736984
  PAW double counting   =      3520.69160285    -3529.24061538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92539683
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423619 eV

  energy without entropy =      -82.05423619  energy(sigma->0) =      -82.05423619


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




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


    POTLOK:  cpu time    0.1092: real time    0.1103
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    4.5210: real time    4.5548
       DOS:  cpu time    0.0005: real time    0.0006
    CHARGE:  cpu time    0.2759: real time    0.2777
    MIXING:  cpu time    0.0093: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    4.9181: real time    4.9548

 eigenvalue-minimisations  :  4028
 total energy-change (2. order) :-0.2378974E-06  (-0.1507268E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926519 magnetization 

 Broyden mixing:
  rms(total) = 0.41716E-05    rms(broyden)= 0.41716E-05
  rms(prec ) = 0.44194E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5641
  9.2298  8.2899  5.7919  4.1109  2.7509  2.6775  2.5462  1.9794  1.9794  1.4459
  1.1862  1.1862  1.1880  1.1880  1.0881  0.9824  0.9824  0.9488  0.8647  0.8647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84010903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736615
  PAW double counting   =      3520.69366329    -3529.24267212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92545120
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423643 eV

  energy without entropy =      -82.05423643  energy(sigma->0) =      -82.05423643


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




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


    POTLOK:  cpu time    0.1113: real time    0.1125
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    4.6693: real time    4.7047
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2732: real time    0.2752
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    5.0628: real time    5.1013

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) :-0.1023341E-06  (-0.1280835E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926513 magnetization 

 Broyden mixing:
  rms(total) = 0.19196E-05    rms(broyden)= 0.19196E-05
  rms(prec ) = 0.19839E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5162
  9.3296  8.2590  5.8234  4.1216  2.9417  2.6019  2.3891  2.1206  1.8186  1.5151
  1.5151  1.1868  1.1868  1.1367  1.1367  1.0819  1.0819  0.9473  0.9473  0.9339
  0.7640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83985099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736369
  PAW double counting   =      3520.69144828    -3529.24045612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92570788
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423653 eV

  energy without entropy =      -82.05423653  energy(sigma->0) =      -82.05423653


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




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


    POTLOK:  cpu time    0.1099: real time    0.1112
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    5.3117: real time    5.3513
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2728: real time    0.2741
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    5.7048: real time    5.7470

 eigenvalue-minimisations  :  5108
 total energy-change (2. order) :-0.1465878E-07  (-0.1341851E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926517 magnetization 

 Broyden mixing:
  rms(total) = 0.52299E-06    rms(broyden)= 0.52290E-06
  rms(prec ) = 0.56430E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5077
  9.4056  8.2723  5.8969  4.3199  3.1269  2.7720  2.3529  2.3529  1.8911  1.8911
  1.3538  1.3538  1.1790  1.1790  1.0786  1.0786  1.1345  0.9807  0.9452  0.9285
  0.9285  0.7473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83991841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736242
  PAW double counting   =      3520.69123932    -3529.24024787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92563850
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423655 eV

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


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




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


    POTLOK:  cpu time    0.1109: real time    0.1122
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    4.4379: real time    4.4696
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2730: real time    0.2749
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    4.8326: real time    4.8674

 eigenvalue-minimisations  :  3964
 total energy-change (2. order) :-0.1033459E-07  (-0.6217165E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926517 magnetization 

 Broyden mixing:
  rms(total) = 0.30667E-06    rms(broyden)= 0.30666E-06
  rms(prec ) = 0.32058E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4675
  9.4093  8.2878  5.8990  4.4048  3.2991  2.7382  2.4159  2.4159  1.8530  1.8530
  1.3632  1.1659  1.1659  1.1862  1.1862  1.2228  1.2228  1.0818  0.9618  0.9618
  0.9815  0.9221  0.7553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83984401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736122
  PAW double counting   =      3520.69142664    -3529.24043524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92571165
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423656 eV

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


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




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


    POTLOK:  cpu time    0.1123: real time    0.1134
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    4.7530: real time    4.7884
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    4.8676: real time    4.9041

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) :-0.1811259E-08  (-0.8472381E-12)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926517 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83984611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736177
  PAW double counting   =      3520.69158111    -3529.24058974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92571009
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423656 eV

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


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




 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 :  -3.1092     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       2.3841      0.00000
     27       2.4707      0.00000
     28       2.6970      0.00000

 k-point     2 :       0.0769    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6758      2.00000
      2     -21.3517      2.00000
      3     -20.6725      2.00000
      4     -20.6095      2.00000
      5     -16.9737      2.00000
      6     -15.6867      2.00000
      7     -15.0744      2.00000
      8     -13.3901      2.00000
      9     -12.6035      2.00000
     10     -12.0215      2.00000
     11     -10.9954      2.00000
     12     -10.8784      2.00000
     13      -9.9473      2.00000
     14      -9.3861      2.00000
     15      -8.5562      2.00000
     16      -7.7571      2.00000
     17      -5.0789      2.00000
     18      -4.0834      2.00000
     19      -3.7945      2.00000
     20      -3.2032      2.00000
     21       0.5160      0.00000
     22       0.6013      0.00000
     23       1.4282      0.00000
     24       1.6448      0.00000
     25       2.0098      0.00000
     26       2.4315      0.00000
     27       2.5931      0.00000
     28       2.8279      0.00000

 k-point     3 :       0.1538    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5542      2.00000
      2     -21.2636      2.00000
      3     -21.2375      2.00000
      4     -20.5535      2.00000
      5     -16.2807      2.00000
      6     -16.0891      2.00000
      7     -15.5034      2.00000
      8     -13.1837      2.00000
      9     -12.5048      2.00000
     10     -11.5343      2.00000
     11     -10.8982      2.00000
     12     -10.4817      2.00000
     13     -10.0388      2.00000
     14      -9.5829      2.00000
     15      -8.7703      2.00000
     16      -7.9154      2.00000
     17      -5.0100      2.00000
     18      -4.2122      2.00000
     19      -3.9898      2.00000
     20      -3.3082      2.00000
     21       0.6244      0.00000
     22       0.7401      0.00000
     23       1.5934      0.00000
     24       1.8044      0.00000
     25       2.1661      0.00000
     26       2.5760      0.00000
     27       2.9344      0.00000
     28       2.9884      0.00000

 k-point     4 :       0.2308    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3520      2.00000
      2     -21.9022      2.00000
      3     -21.1231      2.00000
      4     -20.4750      2.00000
      5     -16.5530      2.00000
      6     -16.0076      2.00000
      7     -15.4163      2.00000
      8     -12.9284      2.00000
      9     -12.3506      2.00000
     10     -10.9923      2.00000
     11     -10.7528      2.00000
     12     -10.2194      2.00000
     13      -9.9711      2.00000
     14      -9.8217      2.00000
     15      -9.0656      2.00000
     16      -8.1266      2.00000
     17      -4.8892      2.00000
     18      -4.4449      2.00000
     19      -4.2678      2.00000
     20      -3.4717      2.00000
     21       0.8187      0.00000
     22       0.9789      0.00000
     23       1.8691      0.00000
     24       2.0723      0.00000
     25       2.4292      0.00000
     26       2.8186      0.00000
     27       3.1823      0.00000
     28       3.3704      0.00000

 k-point     5 :       0.3077    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0704      2.00000
      2     -22.5686      2.00000
      3     -20.9418      2.00000
      4     -20.4000      2.00000
      5     -16.9632      2.00000
      6     -16.4962      2.00000
      7     -14.5004      2.00000
      8     -12.6281      2.00000
      9     -12.1671      2.00000
     10     -10.7807      2.00000
     11     -10.6093      2.00000
     12     -10.4997      2.00000
     13      -9.8030      2.00000
     14      -9.4773      2.00000
     15      -9.3454      2.00000
     16      -8.3628      2.00000
     17      -4.7385      2.00000
     18      -4.7205      2.00000
     19      -4.5749      2.00000
     20      -3.6733      2.00000
     21       1.1081      0.00000
     22       1.3238      0.00000
     23       2.2558      0.00000
     24       2.4486      0.00000
     25       2.8018      0.00000
     26       3.1212      0.00000
     27       3.3850      0.00000
     28       3.4684      0.00000

 k-point     6 :       0.3846    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7110      2.00000
      2     -23.1972      2.00000
      3     -20.7399      2.00000
      4     -20.3676      2.00000
      5     -17.2394      2.00000
      6     -16.9121      2.00000
      7     -13.6073      2.00000
      8     -12.2800      2.00000
      9     -12.0426      2.00000
     10     -11.0598      2.00000
     11     -10.8142      2.00000
     12     -10.5953      2.00000
     13      -9.4411      2.00000
     14      -9.4222      2.00000
     15      -9.1152      2.00000
     16      -8.6342      2.00000
     17      -4.9911      2.00000
     18      -4.8546      2.00000
     19      -4.5203      2.00000
     20      -3.8883      2.00000
     21       1.4908      0.00000
     22       1.7743      0.00000
     23       2.7535      0.00000
     24       2.9192      0.00000
     25       2.9621      0.00000
     26       3.2193      0.00000
     27       3.2845      0.00000
     28       3.6523      0.00000

 k-point     7 :       0.4615    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2762      2.00000
      2     -23.7696      2.00000
      3     -20.5502      2.00000
      4     -20.4155      2.00000
      5     -17.3247      2.00000
      6     -17.2049      2.00000
      7     -12.8098      2.00000
      8     -12.2247      2.00000
      9     -11.8890      2.00000
     10     -11.4704      2.00000
     11     -10.9278      2.00000
     12     -10.7681      2.00000
     13      -9.2626      2.00000
     14      -9.0905      2.00000
     15      -8.9743      2.00000
     16      -8.9503      2.00000
     17      -5.1055      2.00000
     18      -5.0496      2.00000
     19      -4.3097      2.00000
     20      -4.1002      2.00000
     21       1.9470      0.00000
     22       2.3235      0.00000
     23       2.4389      0.00000
     24       2.9589      0.00000
     25       3.1024      0.00000
     26       3.2805      0.00000
     27       3.3619      0.00000
     28       3.5671      0.00000

 k-point     8 :       0.0000    0.0769    0.0000
  band No.  band energies     occupation 
      1     -25.6839      2.00000
      2     -21.6787      2.00000
      3     -20.3996      2.00000
      4     -20.3636      2.00000
      5     -17.2504      2.00000
      6     -15.8039      2.00000
      7     -14.5777      2.00000
      8     -13.4383      2.00000
      9     -12.7396      2.00000
     10     -12.3557      2.00000
     11     -11.0019      2.00000
     12     -10.8606      2.00000
     13      -9.8993      2.00000
     14      -9.2822      2.00000
     15      -8.5596      2.00000
     16      -7.6774      2.00000
     17      -5.1311      2.00000
     18      -4.0578      2.00000
     19      -3.7455      2.00000
     20      -3.1969      2.00000
     21       0.5096      0.00000
     22       0.5824      0.00000
     23       1.4196      0.00000
     24       1.6375      0.00000
     25       1.9930      0.00000
     26       2.4281      0.00000
     27       2.5072      0.00000
     28       2.6039      0.00000

 k-point     9 :       0.0769    0.0769    0.0000
  band No.  band energies     occupation 
      1     -25.6433      2.00000
      2     -21.6468      2.00000
      3     -20.6462      2.00000
      4     -20.3495      2.00000
      5     -16.9615      2.00000
      6     -15.9674      2.00000
      7     -14.7659      2.00000
      8     -13.3378      2.00000
      9     -12.7025      2.00000
     10     -12.1614      2.00000
     11     -10.9761      2.00000
     12     -10.7082      2.00000
     13      -9.9262      2.00000
     14      -9.3525      2.00000
     15      -8.6305      2.00000
     16      -7.7349      2.00000
     17      -5.1116      2.00000
     18      -4.0953      2.00000
     19      -3.8150      2.00000
     20      -3.2341      2.00000
     21       0.5443      0.00000
     22       0.6274      0.00000
     23       1.4746      0.00000
     24       1.6905      0.00000
     25       2.0442      0.00000
     26       2.4751      0.00000
     27       2.6144      0.00000
     28       2.7117      0.00000

 k-point    10 :       0.1538    0.0769    0.0000
  band No.  band energies     occupation 
      1     -25.5217      2.00000
      2     -21.5523      2.00000
      3     -21.2100      2.00000
      4     -20.3134      2.00000
      5     -16.3465      2.00000
      6     -16.2748      2.00000
      7     -15.2008      2.00000
      8     -13.1229      2.00000
      9     -12.5932      2.00000
     10     -11.6813      2.00000
     11     -10.9088      2.00000
     12     -10.3212      2.00000
     13     -10.0112      2.00000
     14      -9.5443      2.00000
     15      -8.8197      2.00000
     16      -7.8922      2.00000
     17      -5.0484      2.00000
     18      -4.2224      2.00000
     19      -4.0072      2.00000
     20      -3.3422      2.00000
     21       0.6537      0.00000
     22       0.7645      0.00000
     23       1.6396      0.00000
     24       1.8502      0.00000
     25       2.1985      0.00000
     26       2.6199      0.00000
     27       2.8978      0.00000
     28       2.9581      0.00000

 k-point    11 :       0.2308    0.0769    0.0000
  band No.  band energies     occupation 
      1     -25.3197      2.00000
      2     -21.8735      2.00000
      3     -21.3994      2.00000
      4     -20.2743      2.00000
      5     -16.7664      2.00000
      6     -15.7183      2.00000
      7     -15.4215      2.00000
      8     -12.8632      2.00000
      9     -12.4198      2.00000
     10     -11.1141      2.00000
     11     -10.8457      2.00000
     12     -10.1425      2.00000
     13      -9.9019      2.00000
     14      -9.7265      2.00000
     15      -9.0751      2.00000
     16      -8.1105      2.00000
     17      -4.9348      2.00000
     18      -4.4518      2.00000
     19      -4.2814      2.00000
     20      -3.5099      2.00000
     21       0.8495      0.00000
     22       1.0003      0.00000
     23       1.9150      0.00000
     24       2.1184      0.00000
     25       2.4585      0.00000
     26       2.8620      0.00000
     27       3.1927      0.00000
     28       3.2377      0.00000

 k-point    12 :       0.3077    0.0769    0.0000
  band No.  band energies     occupation 
      1     -25.0383      2.00000
      2     -22.5389      2.00000
      3     -21.1964      2.00000
      4     -20.2663      2.00000
      5     -17.1050      2.00000
      6     -16.2308      2.00000
      7     -14.5240      2.00000
      8     -12.5617      2.00000
      9     -12.2107      2.00000
     10     -10.9027      2.00000
     11     -10.7985      2.00000
     12     -10.2422      2.00000
     13      -9.8786      2.00000
     14      -9.3499      2.00000
     15      -9.3266      2.00000
     16      -8.3560      2.00000
     17      -4.7727      2.00000
     18      -4.7414      2.00000
     19      -4.5855      2.00000
     20      -3.7159      2.00000
     21       1.1404      0.00000
     22       1.3412      0.00000
     23       2.3013      0.00000
     24       2.4946      0.00000
     25       2.8274      0.00000
     26       3.1246      0.00000
     27       3.3459      0.00000
     28       3.5958      0.00000

 k-point    13 :       0.3846    0.0769    0.0000
  band No.  band energies     occupation 
      1     -24.6791      2.00000
      2     -23.1668      2.00000
      3     -20.9578      2.00000
      4     -20.3300      2.00000
      5     -17.2807      2.00000
      6     -16.6863      2.00000
      7     -13.6588      2.00000
      8     -12.2149      2.00000
      9     -12.0820      2.00000
     10     -11.0577      2.00000
     11     -11.0184      2.00000
     12     -10.3641      2.00000
     13      -9.5098      2.00000
     14      -9.4164      2.00000
     15      -9.0427      2.00000
     16      -8.6287      2.00000
     17      -4.9922      2.00000
     18      -4.8625      2.00000
     19      -4.5767      2.00000
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     28       3.6348      0.00000

 k-point    14 :       0.4615    0.0769    0.0000
  band No.  band energies     occupation 
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     28       3.6142      0.00000

 k-point    15 :      -0.4615    0.0769    0.0000
  band No.  band energies     occupation 
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     25       3.1303      0.00000
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     28       3.6142      0.00000

 k-point    16 :      -0.3846    0.0769    0.0000
  band No.  band energies     occupation 
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     25       2.9913      0.00000
     26       3.3045      0.00000
     27       3.3083      0.00000
     28       3.6349      0.00000

 k-point    17 :      -0.3077    0.0769    0.0000
  band No.  band energies     occupation 
      1     -25.0383      2.00000
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     25       2.8273      0.00000
     26       3.1241      0.00000
     27       3.3455      0.00000
     28       3.5955      0.00000

 k-point    18 :      -0.2308    0.0769    0.0000
  band No.  band energies     occupation 
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     26       2.8619      0.00000
     27       3.1924      0.00000
     28       3.2376      0.00000

 k-point    19 :      -0.1538    0.0769    0.0000
  band No.  band energies     occupation 
      1     -25.5217      2.00000
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     27       2.8979      0.00000
     28       2.9583      0.00000

 k-point    20 :      -0.0769    0.0769    0.0000
  band No.  band energies     occupation 
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     28       2.7119      0.00000

 k-point    21 :       0.0000    0.1538    0.0000
  band No.  band energies     occupation 
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 k-point    22 :       0.0769    0.1538    0.0000
  band No.  band energies     occupation 
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     27       2.6794      0.00000
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 k-point    23 :       0.1538    0.1538    0.0000
  band No.  band energies     occupation 
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 k-point    24 :       0.2308    0.1538    0.0000
  band No.  band energies     occupation 
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 k-point    25 :       0.3077    0.1538    0.0000
  band No.  band energies     occupation 
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 k-point    26 :       0.3846    0.1538    0.0000
  band No.  band energies     occupation 
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     27       3.4783      0.00000
     28       3.5859      0.00000

 k-point    27 :       0.4615    0.1538    0.0000
  band No.  band energies     occupation 
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     17      -5.1221      2.00000
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     25       3.2080      0.00000
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     27       3.5365      0.00000
     28       3.7545      0.00000

 k-point    28 :      -0.4615    0.1538    0.0000
  band No.  band energies     occupation 
      1     -24.1506      2.00000
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     11     -10.9779      2.00000
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     14      -9.1778      2.00000
     15      -8.9599      2.00000
     16      -8.9042      2.00000
     17      -5.1224      2.00000
     18      -5.0788      2.00000
     19      -4.5242      2.00000
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     21       2.0789      0.00000
     22       2.3532      0.00000
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     25       3.2085      0.00000
     26       3.4278      0.00000
     27       3.5364      0.00000
     28       3.7545      0.00000

 k-point    29 :      -0.3846    0.1538    0.0000
  band No.  band energies     occupation 
      1     -24.5839      2.00000
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     13      -9.6541      2.00000
     14      -9.3509      2.00000
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     17      -5.0014      2.00000
     18      -4.8967      2.00000
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     21       1.6254      0.00000
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     25       3.1270      0.00000
     26       3.3489      0.00000
     27       3.4788      0.00000
     28       3.5861      0.00000

 k-point    30 :      -0.3077    0.1538    0.0000
  band No.  band energies     occupation 
      1     -24.9422      2.00000
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     10     -11.2731      2.00000
     11     -10.8816      2.00000
     12      -9.9832      2.00000
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     14      -9.2821      2.00000
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     20      -3.8366      2.00000
     21       1.2398      0.00000
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     23       2.4372      0.00000
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     25       2.8928      0.00000
     26       3.0907      0.00000
     27       3.4183      0.00000
     28       3.4818      0.00000

 k-point    31 :      -0.2308    0.1538    0.0000
  band No.  band energies     occupation 
      1     -25.2230      2.00000
      2     -21.8840      2.00000
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     10     -11.3672      2.00000
     11     -11.0665      2.00000
     12      -9.9926      2.00000
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     14      -9.4724      2.00000
     15      -9.1033      2.00000
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     17      -5.0562      2.00000
     18      -4.4741      2.00000
     19      -4.3335      2.00000
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     21       0.9449      0.00000
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     25       2.5382      0.00000
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     27       3.1362      0.00000
     28       3.2124      0.00000

 k-point    32 :      -0.1538    0.1538    0.0000
  band No.  band energies     occupation 
      1     -25.4246      2.00000
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     10     -11.9481      2.00000
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     17      -5.1481      2.00000
     18      -4.2539      2.00000
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     20      -3.4415      2.00000
     21       0.7450      0.00000
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     25       2.2897      0.00000
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     27       2.8689      0.00000
     28       2.9668      0.00000

 k-point    33 :      -0.0769    0.1538    0.0000
  band No.  band energies     occupation 
      1     -25.5460      2.00000
      2     -22.1543      2.00000
      3     -20.5679      2.00000
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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 k-point    38 :       0.3077    0.2308    0.0000
  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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 k-point    41 :      -0.4615    0.2308    0.0000
  band No.  band energies     occupation 
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 k-point    42 :      -0.3846    0.2308    0.0000
  band No.  band energies     occupation 
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 k-point    43 :      -0.3077    0.2308    0.0000
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 k-point    44 :      -0.2308    0.2308    0.0000
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 k-point    45 :      -0.1538    0.2308    0.0000
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 k-point    46 :      -0.0769    0.2308    0.0000
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 k-point    47 :       0.0000    0.3077    0.0000
  band No.  band energies     occupation 
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 k-point    48 :       0.0769    0.3077    0.0000
  band No.  band energies     occupation 
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 k-point    49 :       0.1538    0.3077    0.0000
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 k-point    50 :       0.2308    0.3077    0.0000
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 k-point    51 :       0.3077    0.3077    0.0000
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 k-point    52 :       0.3846    0.3077    0.0000
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 k-point    53 :       0.4615    0.3077    0.0000
  band No.  band energies     occupation 
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 k-point    54 :      -0.4615    0.3077    0.0000
  band No.  band energies     occupation 
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 k-point    55 :      -0.3846    0.3077    0.0000
  band No.  band energies     occupation 
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 k-point    56 :      -0.3077    0.3077    0.0000
  band No.  band energies     occupation 
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     25       3.1485      0.00000
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     27       3.4108      0.00000
     28       3.7953      0.00000

 k-point    57 :      -0.2308    0.3077    0.0000
  band No.  band energies     occupation 
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     25       2.8490      0.00000
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     28       3.4585      0.00000

 k-point    58 :      -0.1538    0.3077    0.0000
  band No.  band energies     occupation 
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 k-point    59 :      -0.0769    0.3077    0.0000
  band No.  band energies     occupation 
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 k-point    60 :       0.0000    0.3846    0.0000
  band No.  band energies     occupation 
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 k-point    61 :       0.0769    0.3846    0.0000
  band No.  band energies     occupation 
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 k-point    62 :       0.1538    0.3846    0.0000
  band No.  band energies     occupation 
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 k-point    63 :       0.2308    0.3846    0.0000
  band No.  band energies     occupation 
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 k-point    64 :       0.3077    0.3846    0.0000
  band No.  band energies     occupation 
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 k-point    65 :       0.3846    0.3846    0.0000
  band No.  band energies     occupation 
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 k-point    66 :       0.4615    0.3846    0.0000
  band No.  band energies     occupation 
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     27       3.9778      0.00000
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 k-point    67 :      -0.4615    0.3846    0.0000
  band No.  band energies     occupation 
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     25       3.6539      0.00000
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     27       3.9782      0.00000
     28       4.1970      0.00000

 k-point    68 :      -0.3846    0.3846    0.0000
  band No.  band energies     occupation 
      1     -23.9302      2.00000
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     14      -9.1588      2.00000
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     17      -5.3566      2.00000
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     25       3.6403      0.00000
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     27       3.9676      0.00000
     28       4.0997      0.00000

 k-point    69 :      -0.3077    0.3846    0.0000
  band No.  band energies     occupation 
      1     -24.2819      2.00000
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     17      -5.4016      2.00000
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     21       1.9695      0.00000
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     25       3.3244      0.00000
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     27       3.6086      0.00000
     28       3.8814      0.00000

 k-point    70 :      -0.2308    0.3846    0.0000
  band No.  band energies     occupation 
      1     -24.5578      2.00000
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     10     -12.1645      2.00000
     11     -11.1618      2.00000
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     25       3.0250      0.00000
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     28       3.5952      0.00000

 k-point    71 :      -0.1538    0.3846    0.0000
  band No.  band energies     occupation 
      1     -24.7562      2.00000
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     17      -5.3207      2.00000
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     25       2.8851      0.00000
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     27       3.0939      0.00000
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 k-point    72 :      -0.0769    0.3846    0.0000
  band No.  band energies     occupation 
      1     -24.8756      2.00000
      2     -23.6907      2.00000
      3     -20.0627      2.00000
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      5     -16.9725      2.00000
      6     -16.8301      2.00000
      7     -13.7783      2.00000
      8     -13.7077      2.00000
      9     -12.7001      2.00000
     10     -11.5701      2.00000
     11     -11.4075      2.00000
     12     -10.1102      2.00000
     13      -9.5177      2.00000
     14      -9.4836      2.00000
     15      -8.5359      2.00000
     16      -7.7532      2.00000
     17      -5.2605      2.00000
     18      -4.5373      2.00000
     19      -4.2421      2.00000
     20      -3.8632      2.00000
     21       1.3303      0.00000
     22       1.3927      0.00000
     23       2.5514      0.00000
     24       2.6963      0.00000
     25       2.7477      0.00000
     26       2.8416      0.00000
     27       3.0883      0.00000
     28       3.3692      0.00000

 k-point    73 :       0.0000    0.4615    0.0000
  band No.  band energies     occupation 
      1     -24.5724      2.00000
      2     -24.1752      2.00000
      3     -19.6291      2.00000
      4     -19.4459      2.00000
      5     -17.0322      2.00000
      6     -17.0271      2.00000
      7     -14.0140      2.00000
      8     -14.0123      2.00000
      9     -12.0297      2.00000
     10     -11.6118      2.00000
     11     -11.1389      2.00000
     12     -10.6130      2.00000
     13      -9.5117      2.00000
     14      -9.5077      2.00000
     15      -8.2238      2.00000
     16      -7.9406      2.00000
     17      -5.0520      2.00000
     18      -4.7861      2.00000
     19      -4.1394      2.00000
     20      -4.0021      2.00000
     21       1.6397      0.00000
     22       1.7160      0.00000
     23       2.3079      0.00000
     24       2.4238      0.00000
     25       3.0786      0.00000
     26       3.2625      0.00000
     27       3.4076      0.00000
     28       3.5402      0.00000

 k-point    74 :       0.0769    0.4615    0.0000
  band No.  band energies     occupation 
      1     -24.5329      2.00000
      2     -24.1362      2.00000
      3     -19.8387      2.00000
      4     -19.6278      2.00000
      5     -16.9270      2.00000
      6     -16.8617      2.00000
      7     -13.8835      2.00000
      8     -13.8551      2.00000
      9     -12.2138      2.00000
     10     -11.7756      2.00000
     11     -11.0521      2.00000
     12     -10.5399      2.00000
     13      -9.4800      2.00000
     14      -9.4644      2.00000
     15      -8.2138      2.00000
     16      -7.9383      2.00000
     17      -5.0891      2.00000
     18      -4.8310      2.00000
     19      -4.1865      2.00000
     20      -4.0514      2.00000
     21       1.6833      0.00000
     22       1.7588      0.00000
     23       2.3440      0.00000
     24       2.4634      0.00000
     25       3.1306      0.00000
     26       3.3135      0.00000
     27       3.3972      0.00000
     28       3.5551      0.00000

 k-point    75 :       0.1538    0.4615    0.0000
  band No.  band energies     occupation 
      1     -24.4146      2.00000
      2     -24.0194      2.00000
      3     -20.3345      2.00000
      4     -20.0744      2.00000
      5     -16.6829      2.00000
      6     -16.4938      2.00000
      7     -13.5077      2.00000
      8     -13.4152      2.00000
      9     -12.6298      2.00000
     10     -12.1622      2.00000
     11     -10.8805      2.00000
     12     -10.3901      2.00000
     13      -9.4018      2.00000
     14      -9.3691      2.00000
     15      -8.2090      2.00000
     16      -7.9644      2.00000
     17      -5.1857      2.00000
     18      -4.9544      2.00000
     19      -4.3177      2.00000
     20      -4.1886      2.00000
     21       1.8156      0.00000
     22       1.8839      0.00000
     23       2.4474      0.00000
     24       2.5623      0.00000
     25       3.2263      0.00000
     26       3.3346      0.00000
     27       3.4073      0.00000
     28       3.5176      0.00000

 k-point    76 :       0.2308    0.4615    0.0000
  band No.  band energies     occupation 
      1     -24.2182      2.00000
      2     -23.8257      2.00000
      3     -20.9373      2.00000
      4     -20.6366      2.00000
      5     -16.3825      2.00000
      6     -16.0777      2.00000
      7     -13.1871      2.00000
      8     -12.9744      2.00000
      9     -12.7239      2.00000
     10     -12.5957      2.00000
     11     -10.6849      2.00000
     12     -10.2237      2.00000
     13      -9.3076      2.00000
     14      -9.2870      2.00000
     15      -8.2674      2.00000
     16      -8.0847      2.00000
     17      -5.3070      2.00000
     18      -5.1276      2.00000
     19      -4.5133      2.00000
     20      -4.3906      2.00000
     21       2.0384      0.00000
     22       2.0794      0.00000
     23       2.5963      0.00000
     24       2.6490      0.00000
     25       3.1611      0.00000
     26       3.3364      0.00000
     27       3.5808      0.00000
     28       3.7602      0.00000

 k-point    77 :       0.3077    0.4615    0.0000
  band No.  band energies     occupation 
      1     -23.9452      2.00000
      2     -23.5566      2.00000
      3     -21.5558      2.00000
      4     -21.2259      2.00000
      5     -16.0449      2.00000
      6     -15.6572      2.00000
      7     -13.7173      2.00000
      8     -13.2368      2.00000
      9     -12.1286      2.00000
     10     -11.9801      2.00000
     11     -10.4762      2.00000
     12     -10.0641      2.00000
     13      -9.2625      2.00000
     14      -9.2263      2.00000
     15      -8.4384      2.00000
     16      -8.3395      2.00000
     17      -5.4106      2.00000
     18      -5.3039      2.00000
     19      -4.7598      2.00000
     20      -4.6379      2.00000
     21       2.3340      0.00000
     22       2.3455      0.00000
     23       2.7074      0.00000
     24       2.7974      0.00000
     25       3.3026      0.00000
     26       3.4759      0.00000
     27       3.9558      0.00000
     28       4.1347      0.00000

 k-point    78 :       0.3846    0.4615    0.0000
  band No.  band energies     occupation 
      1     -23.5976      2.00000
      2     -23.2146      2.00000
      3     -22.1480      2.00000
      4     -21.7978      2.00000
      5     -15.6655      2.00000
      6     -15.2247      2.00000
      7     -14.2557      2.00000
      8     -13.7627      2.00000
      9     -11.3460      2.00000
     10     -11.2132      2.00000
     11     -10.2864      2.00000
     12      -9.9651      2.00000
     13      -9.2991      2.00000
     14      -9.1792      2.00000
     15      -8.7313      2.00000
     16      -8.7021      2.00000
     17      -5.4453      2.00000
     18      -5.4192      2.00000
     19      -5.0325      2.00000
     20      -4.9126      2.00000
     21       2.6785      0.00000
     22       2.7179      0.00000
     23       2.9259      0.00000
     24       3.1253      0.00000
     25       3.5762      0.00000
     26       3.7265      0.00000
     27       4.3549      0.00000
     28       4.5644      0.00000

 k-point    79 :       0.4615    0.4615    0.0000
  band No.  band energies     occupation 
      1     -23.1786      2.00000
      2     -22.8033      2.00000
      3     -22.6930      2.00000
      4     -22.3282      2.00000
      5     -15.2397      2.00000
      6     -14.7680      2.00000
      7     -14.7667      2.00000
      8     -14.2787      2.00000
      9     -10.6080      2.00000
     10     -10.5673      2.00000
     11     -10.2421      2.00000
     12     -10.0927      2.00000
     13      -9.3006      2.00000
     14      -9.1495      2.00000
     15      -9.0823      2.00000
     16      -9.0247      2.00000
     17      -5.4154      2.00000
     18      -5.3671      2.00000
     19      -5.2734      2.00000
     20      -5.1758      2.00000
     21       3.1347      0.00000
     22       3.1604      0.00000
     23       3.3145      0.00000
     24       3.5105      0.00000
     25       3.6443      0.00000
     26       3.7247      0.00000
     27       3.9823      0.00000
     28       4.0595      0.00000

 k-point    80 :      -0.4615    0.4615    0.0000
  band No.  band energies     occupation 
      1     -23.1786      2.00000
      2     -22.8033      2.00000
      3     -22.6930      2.00000
      4     -22.3282      2.00000
      5     -15.2395      2.00000
      6     -14.7684      2.00000
      7     -14.7666      2.00000
      8     -14.2787      2.00000
      9     -10.6076      2.00000
     10     -10.5683      2.00000
     11     -10.2407      2.00000
     12     -10.0933      2.00000
     13      -9.3005      2.00000
     14      -9.1485      2.00000
     15      -9.0828      2.00000
     16      -9.0254      2.00000
     17      -5.4139      2.00000
     18      -5.3686      2.00000
     19      -5.2748      2.00000
     20      -5.1744      2.00000
     21       3.1349      0.00000
     22       3.1604      0.00000
     23       3.3143      0.00000
     24       3.5100      0.00000
     25       3.6444      0.00000
     26       3.7245      0.00000
     27       3.9826      0.00000
     28       4.0597      0.00000

 k-point    81 :      -0.3846    0.4615    0.0000
  band No.  band energies     occupation 
      1     -23.5976      2.00000
      2     -23.2146      2.00000
      3     -22.1480      2.00000
      4     -21.7978      2.00000
      5     -15.6654      2.00000
      6     -15.2248      2.00000
      7     -14.2560      2.00000
      8     -13.7627      2.00000
      9     -11.3458      2.00000
     10     -11.2138      2.00000
     11     -10.2849      2.00000
     12      -9.9658      2.00000
     13      -9.2994      2.00000
     14      -9.1786      2.00000
     15      -8.7315      2.00000
     16      -8.7025      2.00000
     17      -5.4469      2.00000
     18      -5.4176      2.00000
     19      -5.0338      2.00000
     20      -4.9114      2.00000
     21       2.6788      0.00000
     22       2.7177      0.00000
     23       2.9257      0.00000
     24       3.1249      0.00000
     25       3.5764      0.00000
     26       3.7264      0.00000
     27       4.3552      0.00000
     28       4.5353      0.00000

 k-point    82 :      -0.3077    0.4615    0.0000
  band No.  band energies     occupation 
      1     -23.9452      2.00000
      2     -23.5566      2.00000
      3     -21.5557      2.00000
      4     -21.2260      2.00000
      5     -16.0448      2.00000
      6     -15.6572      2.00000
      7     -13.7176      2.00000
      8     -13.2368      2.00000
      9     -12.1284      2.00000
     10     -11.9805      2.00000
     11     -10.4749      2.00000
     12     -10.0648      2.00000
     13      -9.2631      2.00000
     14      -9.2258      2.00000
     15      -8.4383      2.00000
     16      -8.3398      2.00000
     17      -5.4122      2.00000
     18      -5.3024      2.00000
     19      -4.7609      2.00000
     20      -4.6368      2.00000
     21       2.3343      0.00000
     22       2.3452      0.00000
     23       2.7072      0.00000
     24       2.7973      0.00000
     25       3.3026      0.00000
     26       3.4760      0.00000
     27       3.9559      0.00000
     28       4.1347      0.00000

 k-point    83 :      -0.2308    0.4615    0.0000
  band No.  band energies     occupation 
      1     -24.2182      2.00000
      2     -23.8257      2.00000
      3     -20.9373      2.00000
      4     -20.6366      2.00000
      5     -16.3823      2.00000
      6     -16.0778      2.00000
      7     -13.1873      2.00000
      8     -12.9747      2.00000
      9     -12.7243      2.00000
     10     -12.5952      2.00000
     11     -10.6836      2.00000
     12     -10.2243      2.00000
     13      -9.3072      2.00000
     14      -9.2877      2.00000
     15      -8.2671      2.00000
     16      -8.0850      2.00000
     17      -5.3083      2.00000
     18      -5.1263      2.00000
     19      -4.5142      2.00000
     20      -4.3897      2.00000
     21       2.0381      0.00000
     22       2.0796      0.00000
     23       2.5966      0.00000
     24       2.6487      0.00000
     25       3.1609      0.00000
     26       3.3364      0.00000
     27       3.5808      0.00000
     28       3.7602      0.00000

 k-point    84 :      -0.1538    0.4615    0.0000
  band No.  band energies     occupation 
      1     -24.4146      2.00000
      2     -24.0194      2.00000
      3     -20.3345      2.00000
      4     -20.0745      2.00000
      5     -16.6828      2.00000
      6     -16.4939      2.00000
      7     -13.5077      2.00000
      8     -13.4152      2.00000
      9     -12.6304      2.00000
     10     -12.1620      2.00000
     11     -10.8792      2.00000
     12     -10.3907      2.00000
     13      -9.4015      2.00000
     14      -9.3698      2.00000
     15      -8.2087      2.00000
     16      -7.9646      2.00000
     17      -5.1867      2.00000
     18      -4.9534      2.00000
     19      -4.3184      2.00000
     20      -4.1879      2.00000
     21       1.8154      0.00000
     22       1.8839      0.00000
     23       2.4477      0.00000
     24       2.5621      0.00000
     25       3.2262      0.00000
     26       3.3346      0.00000
     27       3.4071      0.00000
     28       3.5177      0.00000

 k-point    85 :      -0.0769    0.4615    0.0000
  band No.  band energies     occupation 
      1     -24.5329      2.00000
      2     -24.1362      2.00000
      3     -19.8387      2.00000
      4     -19.6279      2.00000
      5     -16.9269      2.00000
      6     -16.8618      2.00000
      7     -13.8835      2.00000
      8     -13.8551      2.00000
      9     -12.2144      2.00000
     10     -11.7754      2.00000
     11     -11.0511      2.00000
     12     -10.5403      2.00000
     13      -9.4798      2.00000
     14      -9.4648      2.00000
     15      -8.2137      2.00000
     16      -7.9384      2.00000
     17      -5.0896      2.00000
     18      -4.8305      2.00000
     19      -4.1869      2.00000
     20      -4.0511      2.00000
     21       1.6832      0.00000
     22       1.7588      0.00000
     23       2.3442      0.00000
     24       2.4633      0.00000
     25       3.1306      0.00000
     26       3.3134      0.00000
     27       3.3968      0.00000
     28       3.5569      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    0.2739: real time    0.2756
    FORLOC:  cpu time    0.0157: real time    0.0158
    FORNL :  cpu time    0.4383: real time    0.4411
    STRESS:  cpu time    2.2154: real time    2.2289
    FORCOR:  cpu time    0.1242: real time    0.1251
    FORHAR:  cpu time    0.0388: real time    0.0392
    MIXING:  cpu time    0.0082: real time    0.0084
    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    0.0376: real time    0.0396

  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 17151.10877 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  -34708.08110-34466.66429 34638.02908    -0.05337    -0.00810    -0.04832
  n-local   -72.80715   -76.10574   -84.34876    -0.00017    -0.00015     0.00244
  augment     2.67491     3.06823     4.41072    -0.00024     0.00003    -0.00043
  Kinetic   664.16581   676.79475   723.36800    -0.00706     0.00748    -0.05043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.91673    -0.93447    -0.21497     0.00000     0.00001    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.45323    -1.31917    -2.12857     0.00396     0.00513    -0.03768
  in kB      -4.50220    -4.08685    -6.59445     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   -.180E-06 -.171E-06 0.644E-07
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   -.103E-06 -.180E-06 -.389E-07
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   -.669E-07 0.180E-06 -.210E-06
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.467E+01   -.228E-06 0.860E-07 -.599E-07
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   0.783E-07 0.164E-06 -.428E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   0.928E-07 -.173E-06 0.433E-06
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   0.450E-07 0.132E-06 0.318E-06
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   0.106E-06 -.180E-06 -.471E-06
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   -.670E-07 0.549E-06 -.641E-06
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   -.488E-06 -.237E-06 0.682E-06
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   0.320E-06 0.528E-06 0.747E-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   -.659E-06 -.624E-06 -.355E-06
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.184E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.184E-01 0.280E-01   -.115E-05 0.754E-07 0.401E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105905      0.098126     -0.318249
      0.30600      0.32863      0.72962         0.104060     -0.098992      0.323810
      2.30637      1.72224      0.72934         0.107271      0.103181      0.321955
      0.30556      2.48293     29.52288         0.105129     -0.100099     -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      0.388553
      0.83485      3.83389     29.60436         0.020843     -0.027060      0.157701
      2.83576      0.37109      0.64941         0.012107      0.027938     -0.161798
      0.83513      1.67963      0.64805         0.017143     -0.028334     -0.157340
      2.83535      2.52539     29.60394         0.019818      0.029313      0.158284
 -----------------------------------------------------------------------------------
    total drift:                                0.000180      0.000000     -0.000074


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95528376 eV

  energy  without entropy=      -82.95528376  energy(sigma->0) =      -82.95528376
  enthalpy is  TOTEN    =       -82.95496098 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1172: real time    0.1180


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


     LOOP+:  cpu time  176.0474: real time  176.7713
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   174640. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      55017. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      63745. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      181.000
                            User time (sec):      179.355
                          System time (sec):        1.644
                         Elapsed time (sec):      181.840
  
                   Maximum memory used (kb):      230976.
                   Average memory used (kb):           0.
  
                          Minor page faults:        78537
                          Major page faults:            0
                 Voluntary context switches:         1491
