 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:11:14
 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     61 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.090909  0.000000  0.000000      2.000000
  0.181818  0.000000  0.000000      2.000000
  0.272727  0.000000  0.000000      2.000000
  0.363636  0.000000  0.000000      2.000000
  0.454545  0.000000  0.000000      2.000000
  0.000000  0.090909  0.000000      2.000000
  0.090909  0.090909  0.000000      2.000000
  0.181818  0.090909  0.000000      2.000000
  0.272727  0.090909  0.000000      2.000000
  0.363636  0.090909  0.000000      2.000000
  0.454545  0.090909  0.000000      2.000000
 -0.454545  0.090909  0.000000      2.000000
 -0.363636  0.090909  0.000000      2.000000
 -0.272727  0.090909  0.000000      2.000000
 -0.181818  0.090909  0.000000      2.000000
 -0.090909  0.090909  0.000000      2.000000
  0.000000  0.181818  0.000000      2.000000
  0.090909  0.181818  0.000000      2.000000
  0.181818  0.181818  0.000000      2.000000
  0.272727  0.181818  0.000000      2.000000
  0.363636  0.181818  0.000000      2.000000
  0.454545  0.181818  0.000000      2.000000
 -0.454545  0.181818  0.000000      2.000000
 -0.363636  0.181818  0.000000      2.000000
 -0.272727  0.181818  0.000000      2.000000
 -0.181818  0.181818  0.000000      2.000000
 -0.090909  0.181818  0.000000      2.000000
  0.000000  0.272727  0.000000      2.000000
  0.090909  0.272727  0.000000      2.000000
  0.181818  0.272727  0.000000      2.000000
  0.272727  0.272727  0.000000      2.000000
  0.363636  0.272727  0.000000      2.000000
  0.454545  0.272727  0.000000      2.000000
 -0.454545  0.272727  0.000000      2.000000
 -0.363636  0.272727  0.000000      2.000000
 -0.272727  0.272727  0.000000      2.000000
 -0.181818  0.272727  0.000000      2.000000
 -0.090909  0.272727  0.000000      2.000000
  0.000000  0.363636  0.000000      2.000000
  0.090909  0.363636  0.000000      2.000000
  0.181818  0.363636  0.000000      2.000000
  0.272727  0.363636  0.000000      2.000000
  0.363636  0.363636  0.000000      2.000000
  0.454545  0.363636  0.000000      2.000000
 -0.454545  0.363636  0.000000      2.000000
 -0.363636  0.363636  0.000000      2.000000
 -0.272727  0.363636  0.000000      2.000000
 -0.181818  0.363636  0.000000      2.000000
 -0.090909  0.363636  0.000000      2.000000
  0.000000  0.454545  0.000000      2.000000
  0.090909  0.454545  0.000000      2.000000
  0.181818  0.454545  0.000000      2.000000
  0.272727  0.454545  0.000000      2.000000
  0.363636  0.454545  0.000000      2.000000
  0.454545  0.454545  0.000000      2.000000
 -0.454545  0.454545  0.000000      2.000000
 -0.363636  0.454545  0.000000      2.000000
 -0.272727  0.454545  0.000000      2.000000
 -0.181818  0.454545  0.000000      2.000000
 -0.090909  0.454545  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.022721  0.000000  0.000000      2.000000
  0.045442  0.000000  0.000000      2.000000
  0.068163  0.000000  0.000000      2.000000
  0.090884  0.000000  0.000000      2.000000
  0.113605  0.000000  0.000000      2.000000
  0.000000  0.021100  0.000000      2.000000
  0.022721  0.021100  0.000000      2.000000
  0.045442  0.021100  0.000000      2.000000
  0.068163  0.021100  0.000000      2.000000
  0.090884  0.021100  0.000000      2.000000
  0.113605  0.021100  0.000000      2.000000
 -0.113605  0.021100  0.000000      2.000000
 -0.090884  0.021100  0.000000      2.000000
 -0.068163  0.021100  0.000000      2.000000
 -0.045442  0.021100  0.000000      2.000000
 -0.022721  0.021100  0.000000      2.000000
  0.000000  0.042200  0.000000      2.000000
  0.022721  0.042200  0.000000      2.000000
  0.045442  0.042200  0.000000      2.000000
  0.068163  0.042200  0.000000      2.000000
  0.090884  0.042200  0.000000      2.000000
  0.113605  0.042200  0.000000      2.000000
 -0.113605  0.042200  0.000000      2.000000
 -0.090884  0.042200  0.000000      2.000000
 -0.068163  0.042200  0.000000      2.000000
 -0.045442  0.042200  0.000000      2.000000
 -0.022721  0.042200  0.000000      2.000000
  0.000000  0.063301  0.000000      2.000000
  0.022721  0.063301  0.000000      2.000000
  0.045442  0.063301  0.000000      2.000000
  0.068163  0.063301  0.000000      2.000000
  0.090884  0.063301  0.000000      2.000000
  0.113605  0.063301  0.000000      2.000000
 -0.113605  0.063301  0.000000      2.000000
 -0.090884  0.063301  0.000000      2.000000
 -0.068163  0.063301  0.000000      2.000000
 -0.045442  0.063301  0.000000      2.000000
 -0.022721  0.063301  0.000000      2.000000
  0.000000  0.084401  0.000000      2.000000
  0.022721  0.084401  0.000000      2.000000
  0.045442  0.084401  0.000000      2.000000
  0.068163  0.084401  0.000000      2.000000
  0.090884  0.084401  0.000000      2.000000
  0.113605  0.084401  0.000000      2.000000
 -0.113605  0.084401  0.000000      2.000000
 -0.090884  0.084401  0.000000      2.000000
 -0.068163  0.084401  0.000000      2.000000
 -0.045442  0.084401  0.000000      2.000000
 -0.022721  0.084401  0.000000      2.000000
  0.000000  0.105501  0.000000      2.000000
  0.022721  0.105501  0.000000      2.000000
  0.045442  0.105501  0.000000      2.000000
  0.068163  0.105501  0.000000      2.000000
  0.090884  0.105501  0.000000      2.000000
  0.113605  0.105501  0.000000      2.000000
 -0.113605  0.105501  0.000000      2.000000
 -0.090884  0.105501  0.000000      2.000000
 -0.068163  0.105501  0.000000      2.000000
 -0.045442  0.105501  0.000000      2.000000
 -0.022721  0.105501  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     61   k-points in BZ     NKDIM =     61   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       0.008
   0.02272105  0.00000000  0.00000000       0.017
   0.04544211  0.00000000  0.00000000       0.017
   0.06816316  0.00000000  0.00000000       0.017
   0.09088422  0.00000000  0.00000000       0.017
   0.11360527  0.00000000  0.00000000       0.017
   0.00000000  0.02110018  0.00000000       0.017
   0.02272105  0.02110018  0.00000000       0.017
   0.04544211  0.02110018  0.00000000       0.017
   0.06816316  0.02110018  0.00000000       0.017
   0.09088422  0.02110018  0.00000000       0.017
   0.11360527  0.02110018  0.00000000       0.017
  -0.11360527  0.02110018  0.00000000       0.017
  -0.09088422  0.02110018  0.00000000       0.017
  -0.06816316  0.02110018  0.00000000       0.017
  -0.04544211  0.02110018  0.00000000       0.017
  -0.02272105  0.02110018  0.00000000       0.017
   0.00000000  0.04220036  0.00000000       0.017
   0.02272105  0.04220036  0.00000000       0.017
   0.04544211  0.04220036  0.00000000       0.017
   0.06816316  0.04220036  0.00000000       0.017
   0.09088422  0.04220036  0.00000000       0.017
   0.11360527  0.04220036  0.00000000       0.017
  -0.11360527  0.04220036  0.00000000       0.017
  -0.09088422  0.04220036  0.00000000       0.017
  -0.06816316  0.04220036  0.00000000       0.017
  -0.04544211  0.04220036  0.00000000       0.017
  -0.02272105  0.04220036  0.00000000       0.017
   0.00000000  0.06330054  0.00000000       0.017
   0.02272105  0.06330054  0.00000000       0.017
   0.04544211  0.06330054  0.00000000       0.017
   0.06816316  0.06330054  0.00000000       0.017
   0.09088422  0.06330054  0.00000000       0.017
   0.11360527  0.06330054  0.00000000       0.017
  -0.11360527  0.06330054  0.00000000       0.017
  -0.09088422  0.06330054  0.00000000       0.017
  -0.06816316  0.06330054  0.00000000       0.017
  -0.04544211  0.06330054  0.00000000       0.017
  -0.02272105  0.06330054  0.00000000       0.017
   0.00000000  0.08440073  0.00000000       0.017
   0.02272105  0.08440073  0.00000000       0.017
   0.04544211  0.08440073  0.00000000       0.017
   0.06816316  0.08440073  0.00000000       0.017
   0.09088422  0.08440073  0.00000000       0.017
   0.11360527  0.08440073  0.00000000       0.017
  -0.11360527  0.08440073  0.00000000       0.017
  -0.09088422  0.08440073  0.00000000       0.017
  -0.06816316  0.08440073  0.00000000       0.017
  -0.04544211  0.08440073  0.00000000       0.017
  -0.02272105  0.08440073  0.00000000       0.017
   0.00000000  0.10550091  0.00000000       0.017
   0.02272105  0.10550091  0.00000000       0.017
   0.04544211  0.10550091  0.00000000       0.017
   0.06816316  0.10550091  0.00000000       0.017
   0.09088422  0.10550091  0.00000000       0.017
   0.11360527  0.10550091  0.00000000       0.017
  -0.11360527  0.10550091  0.00000000       0.017
  -0.09088422  0.10550091  0.00000000       0.017
  -0.06816316  0.10550091  0.00000000       0.017
  -0.04544211  0.10550091  0.00000000       0.017
  -0.02272105  0.10550091  0.00000000       0.017
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.008
   0.09090909  0.00000000  0.00000000       0.017
   0.18181818  0.00000000  0.00000000       0.017
   0.27272727  0.00000000  0.00000000       0.017
   0.36363636  0.00000000  0.00000000       0.017
   0.45454545  0.00000000  0.00000000       0.017
   0.00000000  0.09090909  0.00000000       0.017
   0.09090909  0.09090909  0.00000000       0.017
   0.18181818  0.09090909  0.00000000       0.017
   0.27272727  0.09090909  0.00000000       0.017
   0.36363636  0.09090909  0.00000000       0.017
   0.45454545  0.09090909  0.00000000       0.017
  -0.45454545  0.09090909  0.00000000       0.017
  -0.36363636  0.09090909  0.00000000       0.017
  -0.27272727  0.09090909  0.00000000       0.017
  -0.18181818  0.09090909  0.00000000       0.017
  -0.09090909  0.09090909  0.00000000       0.017
   0.00000000  0.18181818  0.00000000       0.017
   0.09090909  0.18181818  0.00000000       0.017
   0.18181818  0.18181818  0.00000000       0.017
   0.27272727  0.18181818  0.00000000       0.017
   0.36363636  0.18181818  0.00000000       0.017
   0.45454545  0.18181818  0.00000000       0.017
  -0.45454545  0.18181818  0.00000000       0.017
  -0.36363636  0.18181818  0.00000000       0.017
  -0.27272727  0.18181818  0.00000000       0.017
  -0.18181818  0.18181818  0.00000000       0.017
  -0.09090909  0.18181818  0.00000000       0.017
   0.00000000  0.27272727  0.00000000       0.017
   0.09090909  0.27272727  0.00000000       0.017
   0.18181818  0.27272727  0.00000000       0.017
   0.27272727  0.27272727  0.00000000       0.017
   0.36363636  0.27272727  0.00000000       0.017
   0.45454545  0.27272727  0.00000000       0.017
  -0.45454545  0.27272727  0.00000000       0.017
  -0.36363636  0.27272727  0.00000000       0.017
  -0.27272727  0.27272727  0.00000000       0.017
  -0.18181818  0.27272727  0.00000000       0.017
  -0.09090909  0.27272727  0.00000000       0.017
   0.00000000  0.36363636  0.00000000       0.017
   0.09090909  0.36363636  0.00000000       0.017
   0.18181818  0.36363636  0.00000000       0.017
   0.27272727  0.36363636  0.00000000       0.017
   0.36363636  0.36363636  0.00000000       0.017
   0.45454545  0.36363636  0.00000000       0.017
  -0.45454545  0.36363636  0.00000000       0.017
  -0.36363636  0.36363636  0.00000000       0.017
  -0.27272727  0.36363636  0.00000000       0.017
  -0.18181818  0.36363636  0.00000000       0.017
  -0.09090909  0.36363636  0.00000000       0.017
   0.00000000  0.45454545  0.00000000       0.017
   0.09090909  0.45454545  0.00000000       0.017
   0.18181818  0.45454545  0.00000000       0.017
   0.27272727  0.45454545  0.00000000       0.017
   0.36363636  0.45454545  0.00000000       0.017
   0.45454545  0.45454545  0.00000000       0.017
  -0.45454545  0.45454545  0.00000000       0.017
  -0.36363636  0.45454545  0.00000000       0.017
  -0.27272727  0.45454545  0.00000000       0.017
  -0.18181818  0.45454545  0.00000000       0.017
  -0.09090909  0.45454545  0.00000000       0.017
 
 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 :   0.0909 0.0000 0.0000  plane waves:   26539
 k-point  3 :   0.1818 0.0000 0.0000  plane waves:   26535
 k-point  4 :   0.2727 0.0000 0.0000  plane waves:   26546
 k-point  5 :   0.3636 0.0000 0.0000  plane waves:   26532
 k-point  6 :   0.4545 0.0000 0.0000  plane waves:   26464
 k-point  7 :   0.0000 0.0909 0.0000  plane waves:   26566
 k-point  8 :   0.0909 0.0909 0.0000  plane waves:   26565
 k-point  9 :   0.1818 0.0909 0.0000  plane waves:   26523
 k-point 10 :   0.2727 0.0909 0.0000  plane waves:   26520
 k-point 11 :   0.3636 0.0909 0.0000  plane waves:   26516
 k-point 12 :   0.4545 0.0909 0.0000  plane waves:   26534
 k-point 13 :  -0.4545 0.0909 0.0000  plane waves:   26534
 k-point 14 :  -0.3636 0.0909 0.0000  plane waves:   26516
 k-point 15 :  -0.2727 0.0909 0.0000  plane waves:   26520
 k-point 16 :  -0.1818 0.0909 0.0000  plane waves:   26523
 k-point 17 :  -0.0909 0.0909 0.0000  plane waves:   26565
 k-point 18 :   0.0000 0.1818 0.0000  plane waves:   26636
 k-point 19 :   0.0909 0.1818 0.0000  plane waves:   26585
 k-point 20 :   0.1818 0.1818 0.0000  plane waves:   26556
 k-point 21 :   0.2727 0.1818 0.0000  plane waves:   26550
 k-point 22 :   0.3636 0.1818 0.0000  plane waves:   26560
 k-point 23 :   0.4545 0.1818 0.0000  plane waves:   26531
 k-point 24 :  -0.4545 0.1818 0.0000  plane waves:   26531
 k-point 25 :  -0.3636 0.1818 0.0000  plane waves:   26560
 k-point 26 :  -0.2727 0.1818 0.0000  plane waves:   26550
 k-point 27 :  -0.1818 0.1818 0.0000  plane waves:   26556
 k-point 28 :  -0.0909 0.1818 0.0000  plane waves:   26585
 k-point 29 :   0.0000 0.2727 0.0000  plane waves:   26606
 k-point 30 :   0.0909 0.2727 0.0000  plane waves:   26576
 k-point 31 :   0.1818 0.2727 0.0000  plane waves:   26553
 k-point 32 :   0.2727 0.2727 0.0000  plane waves:   26597
 k-point 33 :   0.3636 0.2727 0.0000  plane waves:   26567
 k-point 34 :   0.4545 0.2727 0.0000  plane waves:   26587
 k-point 35 :  -0.4545 0.2727 0.0000  plane waves:   26587
 k-point 36 :  -0.3636 0.2727 0.0000  plane waves:   26567
 k-point 37 :  -0.2727 0.2727 0.0000  plane waves:   26597
 k-point 38 :  -0.1818 0.2727 0.0000  plane waves:   26553
 k-point 39 :  -0.0909 0.2727 0.0000  plane waves:   26576
 k-point 40 :   0.0000 0.3636 0.0000  plane waves:   26588
 k-point 41 :   0.0909 0.3636 0.0000  plane waves:   26578
 k-point 42 :   0.1818 0.3636 0.0000  plane waves:   26570
 k-point 43 :   0.2727 0.3636 0.0000  plane waves:   26599
 k-point 44 :   0.3636 0.3636 0.0000  plane waves:   26623
 k-point 45 :   0.4545 0.3636 0.0000  plane waves:   26676
 k-point 46 :  -0.4545 0.3636 0.0000  plane waves:   26676
 k-point 47 :  -0.3636 0.3636 0.0000  plane waves:   26623
 k-point 48 :  -0.2727 0.3636 0.0000  plane waves:   26599
 k-point 49 :  -0.1818 0.3636 0.0000  plane waves:   26570
 k-point 50 :  -0.0909 0.3636 0.0000  plane waves:   26578
 k-point 51 :   0.0000 0.4545 0.0000  plane waves:   26554
 k-point 52 :   0.0909 0.4545 0.0000  plane waves:   26587
 k-point 53 :   0.1818 0.4545 0.0000  plane waves:   26600
 k-point 54 :   0.2727 0.4545 0.0000  plane waves:   26576
 k-point 55 :   0.3636 0.4545 0.0000  plane waves:   26628
 k-point 56 :   0.4545 0.4545 0.0000  plane waves:   26672
 k-point 57 :  -0.4545 0.4545 0.0000  plane waves:   26672
 k-point 58 :  -0.3636 0.4545 0.0000  plane waves:   26628
 k-point 59 :  -0.2727 0.4545 0.0000  plane waves:   26576
 k-point 60 :  -0.1818 0.4545 0.0000  plane waves:   26600
 k-point 61 :  -0.0909 0.4545 0.0000  plane waves:   26587

 maximum and minimum number of plane-waves per node :      3374     3288

 maximum number of plane-waves:     26676
 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   142055. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      40021. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      46156. kBytes
 
     INWAV:  cpu time    0.0001: real time    0.0001
 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    0.0037: real time    0.0037


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


    POTLOK:  cpu time    0.1302: real time    0.1401
    SETDIJ:  cpu time    0.0009: real time    0.0010
     EDDAV:  cpu time    3.6889: real time    3.7152
       DOS:  cpu time    0.0014: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    3.8215: real time    3.8578

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.4495627E+03  (-0.1696826E+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 =        -0.00027562
  eigenvalues    EBANDS =      -108.43591904
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       449.56267993 eV

  energy without entropy =      449.56295554  energy(sigma->0) =      449.56281773


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




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


     EDDAV:  cpu time    5.2753: real time    5.2920
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    5.2757: real time    5.2924

 eigenvalue-minimisations  :  5588
 total energy-change (2. order) :-0.4472235E+03  (-0.4301514E+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 =      -555.65971383
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.33916074 eV

  energy without entropy =        2.33916074  energy(sigma->0) =        2.33916074


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




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


     EDDAV:  cpu time    4.0116: real time    4.0341
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    4.0120: real time    4.0345

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) :-0.8533371E+02  (-0.8509839E+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 =      -640.99342673
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.99455215 eV

  energy without entropy =      -82.99455215  energy(sigma->0) =      -82.99455215


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




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


     EDDAV:  cpu time    4.8272: real time    4.8432
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    4.8277: real time    4.8437

 eigenvalue-minimisations  :  4960
 total energy-change (2. order) :-0.3257466E+01  (-0.3247785E+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 =      -644.25089276
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.25201818 eV

  energy without entropy =      -86.25201818  energy(sigma->0) =      -86.25201818


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




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


     EDDAV:  cpu time    4.9425: real time    4.9673
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2034: real time    0.2042
    MIXING:  cpu time    0.0057: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    5.1520: real time    5.1779

 eigenvalue-minimisations  :  5188
 total energy-change (2. order) :-0.6354691E-01  (-0.6344860E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5583114 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 =      -644.31443967
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31556509 eV

  energy without entropy =      -86.31556509  energy(sigma->0) =      -86.31556509


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




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


    POTLOK:  cpu time    0.1099: real time    0.1103
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    4.6454: real time    4.6593
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2030: real time    0.2036
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    4.9664: real time    4.9814

 eigenvalue-minimisations  :  4740
 total energy-change (2. order) : 0.3372093E+01  (-0.6231703E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4290948 magnetization 

 Broyden mixing:
  rms(total) = 0.77761E+00    rms(broyden)= 0.77761E+00
  rms(prec ) = 0.79326E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6526
  1.6526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.08960921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21725595
  PAW double counting   =      1984.83776585    -1992.69774767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.40410346
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94347205 eV

  energy without entropy =      -82.94347205  energy(sigma->0) =      -82.94347205


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




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


    POTLOK:  cpu time    0.1089: real time    0.1095
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    4.4827: real time    4.5066
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2004: real time    0.2011
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    4.7992: real time    4.8245

 eigenvalue-minimisations  :  4568
 total energy-change (2. order) : 0.7982953E+00  (-0.1521690E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3943253 magnetization 

 Broyden mixing:
  rms(total) = 0.30468E+00    rms(broyden)= 0.30468E+00
  rms(prec ) = 0.30961E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8109
  1.2231  2.3987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.44325888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22066070
  PAW double counting   =      2900.13671729    -2908.54831856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.70394375
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14517673 eV

  energy without entropy =      -82.14517673  energy(sigma->0) =      -82.14517673


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




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


    POTLOK:  cpu time    0.1082: real time    0.1089
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    4.6369: real time    4.6518
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2001: real time    0.2008
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    4.9530: real time    4.9693

 eigenvalue-minimisations  :  4748
 total energy-change (2. order) : 0.7807638E-01  (-0.2339754E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3959305 magnetization 

 Broyden mixing:
  rms(total) = 0.76803E-01    rms(broyden)= 0.76802E-01
  rms(prec ) = 0.80677E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7406
  1.1680  2.3236  1.7302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.85038203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96208142
  PAW double counting   =      3466.87900604    -3475.47071779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.78005447
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06710035 eV

  energy without entropy =      -82.06710035  energy(sigma->0) =      -82.06710035


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




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


    POTLOK:  cpu time    0.1082: real time    0.1088
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    4.5170: real time    4.6809
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2027: real time    0.2035
    MIXING:  cpu time    0.0058: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    4.8362: real time    5.0015

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.1063569E-01  (-0.3187386E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3941934 magnetization 

 Broyden mixing:
  rms(total) = 0.20456E-01    rms(broyden)= 0.20455E-01
  rms(prec ) = 0.26387E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6605
  2.4711  1.1102  1.1102  1.9504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.45267314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95162771
  PAW double counting   =      3508.61054674    -3517.17128743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.18764502
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05646466 eV

  energy without entropy =      -82.05646466  energy(sigma->0) =      -82.05646466


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




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


    POTLOK:  cpu time    0.1087: real time    0.1094
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    4.6790: real time    4.6937
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2009: real time    0.2016
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    4.9962: real time    5.0124

 eigenvalue-minimisations  :  4808
 total energy-change (2. order) : 0.3865395E-02  (-0.2794765E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3938282 magnetization 

 Broyden mixing:
  rms(total) = 0.11240E-01    rms(broyden)= 0.11240E-01
  rms(prec ) = 0.17242E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6841
  2.3142  2.3142  1.0449  1.3737  1.3737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.49077376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99375672
  PAW double counting   =      3533.60424946    -3542.16123765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.19156052
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05259927 eV

  energy without entropy =      -82.05259927  energy(sigma->0) =      -82.05259927


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




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


    POTLOK:  cpu time    0.1091: real time    0.1097
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    4.3590: real time    4.3810
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2022: real time    0.2027
    MIXING:  cpu time    0.0088: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    4.6811: real time    4.7042

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) : 0.1938750E-02  (-0.3515023E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942955 magnetization 

 Broyden mixing:
  rms(total) = 0.86938E-02    rms(broyden)= 0.86937E-02
  rms(prec ) = 0.12127E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7604
  3.1405  2.5510  1.7216  1.0429  1.0530  1.0530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.37063819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01875456
  PAW double counting   =      3520.24373150    -3528.79498255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.34049231
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05066051 eV

  energy without entropy =      -82.05066051  energy(sigma->0) =      -82.05066051


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




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


    POTLOK:  cpu time    0.1095: real time    0.1101
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    4.4073: real time    4.4222
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2021: real time    0.2027
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    4.7287: real time    4.7448

 eigenvalue-minimisations  :  4384
 total energy-change (2. order) : 0.2614007E-03  (-0.1816464E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3929064 magnetization 

 Broyden mixing:
  rms(total) = 0.44084E-02    rms(broyden)= 0.44083E-02
  rms(prec ) = 0.64664E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9376
  3.8888  2.6879  1.8880  1.8880  0.9512  1.1295  1.1295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.35634790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06099232
  PAW double counting   =      3524.42786865    -3532.97849705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.39738162
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05039911 eV

  energy without entropy =      -82.05039911  energy(sigma->0) =      -82.05039911


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




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


    POTLOK:  cpu time    0.1099: real time    0.1104
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    4.1460: real time    4.1588
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1999: real time    0.2086
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    4.4653: real time    4.4873

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) :-0.1434893E-02  (-0.5687687E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926346 magnetization 

 Broyden mixing:
  rms(total) = 0.32773E-02    rms(broyden)= 0.32773E-02
  rms(prec ) = 0.40545E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0408
  5.3877  2.4566  2.4566  1.7201  0.9377  1.1570  1.1052  1.1052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.32450046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06481308
  PAW double counting   =      3520.19706581    -3528.74469456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.43748436
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05183401 eV

  energy without entropy =      -82.05183401  energy(sigma->0) =      -82.05183401


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




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


    POTLOK:  cpu time    0.1101: real time    0.1106
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    4.2099: real time    4.2232
       DOS:  cpu time    0.0004: real time    0.0005
    CHARGE:  cpu time    0.2001: real time    0.2005
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    4.5285: real time    4.5429

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) :-0.7094202E-03  (-0.1620362E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926885 magnetization 

 Broyden mixing:
  rms(total) = 0.14955E-02    rms(broyden)= 0.14955E-02
  rms(prec ) = 0.20119E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2174
  6.5528  3.0204  2.3534  2.1775  1.4992  1.1577  1.1577  0.9560  1.0822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.25467080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.07040765
  PAW double counting   =      3520.61908892    -3529.16796279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.51237290
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05254343 eV

  energy without entropy =      -82.05254343  energy(sigma->0) =      -82.05254343


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




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


    POTLOK:  cpu time    0.1089: real time    0.1095
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    4.0309: real time    4.0437
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2043: real time    0.2052
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    4.3525: real time    4.3668

 eigenvalue-minimisations  :  3988
 total energy-change (2. order) :-0.8484949E-03  (-0.1034588E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927270 magnetization 

 Broyden mixing:
  rms(total) = 0.86050E-03    rms(broyden)= 0.86049E-03
  rms(prec ) = 0.10603E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2281
  7.2102  3.3623  2.5032  2.0590  1.7043  1.1494  1.1494  1.2148  0.9540  0.9750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.27573057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06731814
  PAW double counting   =      3520.30457073    -3528.85403478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.48848193
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05339192 eV

  energy without entropy =      -82.05339192  energy(sigma->0) =      -82.05339192


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




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


    POTLOK:  cpu time    0.1086: real time    0.1092
    SETDIJ:  cpu time    0.0015: real time    0.0016
     EDDAV:  cpu time    4.1674: real time    4.1888
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2014: real time    0.2019
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    4.4860: real time    4.5085

 eigenvalue-minimisations  :  4116
 total energy-change (2. order) :-0.3680759E-03  (-0.2347205E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926845 magnetization 

 Broyden mixing:
  rms(total) = 0.64623E-03    rms(broyden)= 0.64623E-03
  rms(prec ) = 0.75990E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3875
  7.8132  4.3071  2.5958  2.5958  2.0466  1.5931  1.1517  1.1517  1.0821  1.0065
  0.9194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.54901770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06812583
  PAW double counting   =      3520.79038003    -3529.33987677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.21633786
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05376000 eV

  energy without entropy =      -82.05376000  energy(sigma->0) =      -82.05376000


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




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


    POTLOK:  cpu time    0.1078: real time    0.1086
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    3.8289: real time    3.8409
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2006: real time    0.2013
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    4.1452: real time    4.1587

 eigenvalue-minimisations  :  3700
 total energy-change (2. order) :-0.3459792E-03  (-0.6413589E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926204 magnetization 

 Broyden mixing:
  rms(total) = 0.45661E-03    rms(broyden)= 0.45660E-03
  rms(prec ) = 0.49376E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3884
  7.9019  5.0332  2.7938  2.5530  1.8254  1.6196  1.6196  1.1633  1.1633  1.0224
  1.0224  0.9426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.68945005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06781303
  PAW double counting   =      3520.79837994    -3529.34713354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.07668183
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05410598 eV

  energy without entropy =      -82.05410598  energy(sigma->0) =      -82.05410598


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




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


    POTLOK:  cpu time    0.1078: real time    0.1084
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    4.2080: real time    4.2296
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2020: real time    0.2025
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    4.5278: real time    4.5506

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) :-0.5538041E-04  (-0.6498635E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926636 magnetization 

 Broyden mixing:
  rms(total) = 0.14271E-03    rms(broyden)= 0.14271E-03
  rms(prec ) = 0.18383E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3845
  8.1796  5.2604  2.9121  2.6048  2.0779  2.0779  1.3571  1.1915  1.1915  1.1491
  0.9637  0.9637  1.0687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.75544437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06766061
  PAW double counting   =      3520.71473110    -3529.26372968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.01034550
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05416136 eV

  energy without entropy =      -82.05416136  energy(sigma->0) =      -82.05416136


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




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


    POTLOK:  cpu time    0.1093: real time    0.1098
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    3.9603: real time    3.9738
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2009: real time    0.2014
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    4.2789: real time    4.2935

 eigenvalue-minimisations  :  3884
 total energy-change (2. order) :-0.4490944E-04  (-0.3818652E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926552 magnetization 

 Broyden mixing:
  rms(total) = 0.70769E-04    rms(broyden)= 0.70768E-04
  rms(prec ) = 0.99872E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3717
  8.0397  5.8704  3.0252  2.6384  2.5797  1.8931  1.5794  1.1950  1.1950  0.9416
  1.0355  1.0355  1.0879  1.0879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.76976909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06725883
  PAW double counting   =      3520.67849201    -3529.22748783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.99566668
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05420627 eV

  energy without entropy =      -82.05420627  energy(sigma->0) =      -82.05420627


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




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


    POTLOK:  cpu time    0.1090: real time    0.1096
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    3.9687: real time    3.9902
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1995: real time    0.2001
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    4.2865: real time    4.3090

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) :-0.1753537E-04  (-0.8597759E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926556 magnetization 

 Broyden mixing:
  rms(total) = 0.49364E-04    rms(broyden)= 0.49364E-04
  rms(prec ) = 0.67436E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4024
  8.1374  6.2490  3.6788  2.8141  2.4091  1.9029  1.9029  1.2558  1.2558  1.1839
  1.1839  1.1925  0.9569  0.9569  0.9564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.79797435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734598
  PAW double counting   =      3520.68321822    -3529.23227520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.96750494
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422380 eV

  energy without entropy =      -82.05422380  energy(sigma->0) =      -82.05422380


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




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


    POTLOK:  cpu time    0.1094: real time    0.1100
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    3.6139: real time    3.6248
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2012: real time    0.2018
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.9334: real time    3.9454

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) :-0.1212272E-04  (-0.5280595E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926537 magnetization 

 Broyden mixing:
  rms(total) = 0.26967E-04    rms(broyden)= 0.26967E-04
  rms(prec ) = 0.35987E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4535
  8.0869  7.0150  4.3828  2.8561  2.4639  2.4104  1.8994  1.5532  1.2061  1.2061
  1.1368  1.1368  1.0139  1.0139  0.9437  0.9309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.81932900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06732776
  PAW double counting   =      3520.65757735    -3529.20659924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94617929
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423593 eV

  energy without entropy =      -82.05423593  energy(sigma->0) =      -82.05423593


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




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


    POTLOK:  cpu time    0.1112: real time    0.1117
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    3.5505: real time    3.5611
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2009: real time    0.2014
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.8708: real time    3.8824

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.4417601E-05  (-0.7211852E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926501 magnetization 

 Broyden mixing:
  rms(total) = 0.28529E-04    rms(broyden)= 0.28529E-04
  rms(prec ) = 0.31677E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5121
  7.8275  7.8275  4.8032  3.0330  2.5525  2.5525  2.0781  1.9134  1.5379  1.1908
  1.1908  1.1700  1.1700  0.9708  0.9708  0.9826  0.9341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83064895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06735360
  PAW double counting   =      3520.69715081    -3529.24615087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93491142
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424034 eV

  energy without entropy =      -82.05424034  energy(sigma->0) =      -82.05424034


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




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


    POTLOK:  cpu time    0.1097: real time    0.1104
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    3.5087: real time    3.6694
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2008: real time    0.2015
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.8303: real time    3.9924

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.2664159E-05  (-0.3615500E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926539 magnetization 

 Broyden mixing:
  rms(total) = 0.11426E-04    rms(broyden)= 0.11426E-04
  rms(prec ) = 0.12491E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5061
  8.1408  8.1408  5.2846  3.4038  2.6965  2.5255  2.0300  2.0093  1.5067  1.1968
  1.1968  1.1544  1.1544  0.9848  0.9848  0.9583  0.8709  0.8709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83863478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736365
  PAW double counting   =      3520.68949282    -3529.23850601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92692517
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424301 eV

  energy without entropy =      -82.05424301  energy(sigma->0) =      -82.05424301


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




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


    POTLOK:  cpu time    0.1099: real time    0.1105
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    3.4710: real time    3.4815
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2007: real time    0.2012
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7911: real time    3.8027

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) :-0.4311019E-06  (-0.4276496E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926527 magnetization 

 Broyden mixing:
  rms(total) = 0.80207E-05    rms(broyden)= 0.80205E-05
  rms(prec ) = 0.86249E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5267
  8.4833  8.4833  5.5718  3.8014  2.7974  2.3572  2.3572  1.9060  1.5535  1.2629
  1.2629  1.1491  1.1491  0.9848  0.9848  1.0551  1.0112  0.9497  0.8864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83981438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736566
  PAW double counting   =      3520.68990652    -3529.23891970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92574802
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424344 eV

  energy without entropy =      -82.05424344  energy(sigma->0) =      -82.05424344


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




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


    POTLOK:  cpu time    0.1100: real time    0.1106
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    3.3047: real time    3.3150
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2084: real time    0.2092
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6330: real time    3.6446

 eigenvalue-minimisations  :  2948
 total energy-change (2. order) :-0.2879342E-06  (-0.1913095E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926525 magnetization 

 Broyden mixing:
  rms(total) = 0.43007E-05    rms(broyden)= 0.43007E-05
  rms(prec ) = 0.45882E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5216
  9.1178  8.2536  5.7413  3.9693  2.7770  2.4983  2.4983  1.8682  1.8682  1.1714
  1.1714  1.2360  1.2360  1.2200  1.0205  1.0205  1.0566  0.9564  0.8758  0.8758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84016124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736873
  PAW double counting   =      3520.69045990    -3529.23947237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92540523
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424373 eV

  energy without entropy =      -82.05424373  energy(sigma->0) =      -82.05424373


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




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


    POTLOK:  cpu time    0.1104: real time    0.1109
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    3.4892: real time    3.4996
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2028: real time    0.2033
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8125: real time    3.8240

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.1167955E-06  (-0.1071995E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926521 magnetization 

 Broyden mixing:
  rms(total) = 0.20557E-05    rms(broyden)= 0.20557E-05
  rms(prec ) = 0.21404E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5021
  9.3340  8.2306  5.8114  4.0669  2.8966  2.5639  2.3107  2.3107  1.8353  1.4075
  1.1511  1.1511  1.1952  1.1952  1.1920  1.1920  1.0026  0.9531  0.9531  0.9254
  0.8643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83998368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736651
  PAW double counting   =      3520.68659251    -3529.23560363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92558205
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424384 eV

  energy without entropy =      -82.05424384  energy(sigma->0) =      -82.05424384


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




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


    POTLOK:  cpu time    0.1228: real time    0.1369
    SETDIJ:  cpu time    0.0008: real time    0.0104
     EDDAV:  cpu time    3.5404: real time    3.5835
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2019: real time    0.2027
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8745: real time    3.9421

 eigenvalue-minimisations  :  3220
 total energy-change (2. order) :-0.3082278E-07  (-0.2211503E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926523 magnetization 

 Broyden mixing:
  rms(total) = 0.62251E-06    rms(broyden)= 0.62249E-06
  rms(prec ) = 0.67587E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4939
  9.3867  8.2841  5.8782  4.3057  3.0470  2.8018  2.4967  2.1847  1.8145  1.5870
  1.2744  1.2744  1.2235  1.2235  1.1846  1.1846  1.0800  0.9282  0.9282  0.9403
  0.9403  0.8973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83988162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736254
  PAW double counting   =      3520.68702257    -3529.23603365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92568020
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424387 eV

  energy without entropy =      -82.05424387  energy(sigma->0) =      -82.05424387


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




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


    POTLOK:  cpu time    0.1141: real time    0.1146
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    3.2849: real time    3.2953
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2002: real time    0.2008
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6086: real time    3.6201

 eigenvalue-minimisations  :  2908
 total energy-change (2. order) :-0.1385115E-07  (-0.1017502E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926523 magnetization 

 Broyden mixing:
  rms(total) = 0.56037E-06    rms(broyden)= 0.56036E-06
  rms(prec ) = 0.58640E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4466
  9.3963  8.2909  5.8903  4.3633  3.1590  2.7855  2.4935  1.9579  1.9579  1.6355
  1.3941  1.3941  1.2516  1.2516  1.1809  1.1809  1.1158  0.9610  0.9610  0.9629
  0.9629  0.9179  0.8073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83981044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736114
  PAW double counting   =      3520.68704226    -3529.23605397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92574937
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424389 eV

  energy without entropy =      -82.05424389  energy(sigma->0) =      -82.05424389


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




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


    POTLOK:  cpu time    0.1126: real time    0.1132
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    3.6903: real time    3.7006
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    3.8052: real time    3.8160

 eigenvalue-minimisations  :  3468
 total energy-change (2. order) :-0.2211436E-08  (-0.1169452E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926523 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83983558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736170
  PAW double counting   =      3520.68698588    -3529.23599788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92572450
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424389 eV

  energy without entropy =      -82.05424389  energy(sigma->0) =      -82.05424389


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




 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 :  -3.1065     XC(G=0):  -1.9598     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       1.3727      0.00000
     24       1.5921      0.00000
     25       1.9582      0.00000
     26       2.3830      0.00000
     27       2.4707      0.00000
     28       2.6970      0.00000

 k-point     2 :       0.0909    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6597      2.00000
      2     -21.3399      2.00000
      3     -20.7598      2.00000
      4     -20.6018      2.00000
      5     -16.8692      2.00000
      6     -15.7482      2.00000
      7     -15.1404      2.00000
      8     -13.3577      2.00000
      9     -12.5902      2.00000
     10     -11.9478      2.00000
     11     -10.9822      2.00000
     12     -10.8210      2.00000
     13      -9.9585      2.00000
     14      -9.4139      2.00000
     15      -8.5861      2.00000
     16      -7.7798      2.00000
     17      -5.0701      2.00000
     18      -4.0992      2.00000
     19      -3.8217      2.00000
     20      -3.2173      2.00000
     21       0.5299      0.00000
     22       0.6194      0.00000
     23       1.4495      0.00000
     24       1.6660      0.00000
     25       2.0306      0.00000
     26       2.4493      0.00000
     27       2.6405      0.00000
     28       2.8772      0.00000

 k-point     3 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4899      2.00000
      2     -21.4748      2.00000
      3     -21.2181      2.00000
      4     -20.5265      2.00000
      5     -16.2579      2.00000
      6     -15.9782      2.00000
      7     -15.6840      2.00000
      8     -13.0958      2.00000
      9     -12.4543      2.00000
     10     -11.3296      2.00000
     11     -10.8494      2.00000
     12     -10.3019      2.00000
     13     -10.0929      2.00000
     14      -9.6731      2.00000
     15      -8.8722      2.00000
     16      -7.9883      2.00000
     17      -4.9721      2.00000
     18      -4.2855      2.00000
     19      -4.0840      2.00000
     20      -3.3617      2.00000
     21       0.6844      0.00000
     22       0.8149      0.00000
     23       1.6803      0.00000
     24       1.8893      0.00000
     25       2.2494      0.00000
     26       2.6522      0.00000
     27       3.0548      0.00000
     28       3.1231      0.00000

 k-point     4 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2082      2.00000
      2     -22.2687      2.00000
      3     -21.0282      2.00000
      4     -20.4314      2.00000
      5     -16.7891      2.00000
      6     -16.2800      2.00000
      7     -14.9179      2.00000
      8     -12.7705      2.00000
      9     -12.2510      2.00000
     10     -10.8013      2.00000
     11     -10.6682      2.00000
     12     -10.3612      2.00000
     13      -9.8742      2.00000
     14      -9.6919      2.00000
     15      -9.2291      2.00000
     16      -8.2524      2.00000
     17      -4.8023      2.00000
     18      -4.6032      2.00000
     19      -4.4353      2.00000
     20      -3.5785      2.00000
     21       0.9645      0.00000
     22       1.1538      0.00000
     23       2.0657      0.00000
     24       2.2644      0.00000
     25       2.6188      0.00000
     26       2.9837      0.00000
     27       3.2923      0.00000
     28       3.5393      0.00000

 k-point     5 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8166      2.00000
      2     -23.0308      2.00000
      3     -20.7954      2.00000
      4     -20.3697      2.00000
      5     -17.1812      2.00000
      6     -16.8087      2.00000
      7     -13.8448      2.00000
      8     -12.3795      2.00000
      9     -12.0598      2.00000
     10     -10.9602      2.00000
     11     -10.7352      2.00000
     12     -10.5778      2.00000
     13      -9.5338      2.00000
     14      -9.4437      2.00000
     15      -9.1951      2.00000
     16      -8.5555      2.00000
     17      -4.9327      2.00000
     18      -4.7843      2.00000
     19      -4.5768      2.00000
     20      -3.8296      2.00000
     21       1.3779      0.00000
     22       1.6413      0.00000
     23       2.6063      0.00000
     24       2.7856      0.00000
     25       3.1108      0.00000
     26       3.1421      0.00000
     27       3.2224      0.00000
     28       3.6139      0.00000

 k-point     6 :       0.4545    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3187      2.00000
      2     -23.7202      2.00000
      3     -20.5658      2.00000
      4     -20.4073      2.00000
      5     -17.3256      2.00000
      6     -17.1847      2.00000
      7     -12.8760      2.00000
      8     -12.1891      2.00000
      9     -11.9260      2.00000
     10     -11.4319      2.00000
     11     -10.9317      2.00000
     12     -10.7489      2.00000
     13      -9.2870      2.00000
     14      -9.1131      2.00000
     15      -8.9764      2.00000
     16      -8.9204      2.00000
     17      -5.1022      2.00000
     18      -5.0369      2.00000
     19      -4.3288      2.00000
     20      -4.0812      2.00000
     21       1.9035      0.00000
     22       2.2697      0.00000
     23       2.4847      0.00000
     24       3.0203      0.00000
     25       3.0999      0.00000
     26       3.3016      0.00000
     27       3.3127      0.00000
     28       3.5107      0.00000

 k-point     7 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -25.6710      2.00000
      2     -21.7659      2.00000
      3     -20.3894      2.00000
      4     -20.2890      2.00000
      5     -17.2448      2.00000
      6     -15.8819      2.00000
      7     -14.4906      2.00000
      8     -13.4222      2.00000
      9     -12.7776      2.00000
     10     -12.3962      2.00000
     11     -10.9931      2.00000
     12     -10.8028      2.00000
     13      -9.8921      2.00000
     14      -9.2697      2.00000
     15      -8.5899      2.00000
     16      -7.6710      2.00000
     17      -5.1424      2.00000
     18      -4.0628      2.00000
     19      -3.7545      2.00000
     20      -3.2087      2.00000
     21       0.5209      0.00000
     22       0.5930      0.00000
     23       1.4375      0.00000
     24       1.6557      0.00000
     25       2.0068      0.00000
     26       2.4443      0.00000
     27       2.5212      0.00000
     28       2.5928      0.00000

 k-point     8 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -25.6143      2.00000
      2     -21.7207      2.00000
      3     -20.7228      2.00000
      4     -20.2727      2.00000
      5     -16.8534      2.00000
      6     -16.1000      2.00000
      7     -14.7462      2.00000
      8     -13.2840      2.00000
      9     -12.7241      2.00000
     10     -12.1347      2.00000
     11     -10.9619      2.00000
     12     -10.5947      2.00000
     13      -9.9298      2.00000
     14      -9.3659      2.00000
     15      -8.6838      2.00000
     16      -7.7494      2.00000
     17      -5.1161      2.00000
     18      -4.1157      2.00000
     19      -3.8502      2.00000
     20      -3.2611      2.00000
     21       0.5698      0.00000
     22       0.6556      0.00000
     23       1.5142      0.00000
     24       1.7298      0.00000
     25       2.0779      0.00000
     26       2.5101      0.00000
     27       2.6615      0.00000
     28       2.7408      0.00000

 k-point     9 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -25.4447      2.00000
      2     -21.5873      2.00000
      3     -21.4357      2.00000
      4     -20.2370      2.00000
      5     -16.5643      2.00000
      6     -15.9749      2.00000
      7     -15.3005      2.00000
      8     -13.0088      2.00000
      9     -12.5673      2.00000
     10     -11.5200      2.00000
     11     -10.8942      2.00000
     12     -10.1025      2.00000
     13     -10.0429      2.00000
     14      -9.6142      2.00000
     15      -8.9211      2.00000
     16      -7.9592      2.00000
     17      -5.0286      2.00000
     18      -4.2984      2.00000
     19      -4.1070      2.00000
     20      -3.4112      2.00000
     21       0.7263      0.00000
     22       0.8477      0.00000
     23       1.7447      0.00000
     24       1.9535      0.00000
     25       2.2929      0.00000
     26       2.7136      0.00000
     27       3.0048      0.00000
     28       3.0509      0.00000

 k-point    10 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -25.1632      2.00000
      2     -22.2279      2.00000
      3     -21.3736      2.00000
      4     -20.2238      2.00000
      5     -17.0072      2.00000
      6     -15.9216      2.00000
      7     -14.9381      2.00000
      8     -12.6785      2.00000
      9     -12.3269      2.00000
     10     -10.9071      2.00000
     11     -10.9025      2.00000
     12     -10.1656      2.00000
     13      -9.9173      2.00000
     14      -9.4946      2.00000
     15      -9.2164      2.00000
     16      -8.2381      2.00000
     17      -4.8705      2.00000
     18      -4.6097      2.00000
     19      -4.4524      2.00000
     20      -3.6350      2.00000
     21       1.0089      0.00000
     22       1.1807      0.00000
     23       2.1296      0.00000
     24       2.3289      0.00000
     25       2.6565      0.00000
     26       3.0351      0.00000
     27       3.2830      0.00000
     28       3.3996      0.00000

 k-point    11 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1     -24.7720      2.00000
      2     -22.9886      2.00000
      3     -21.0961      2.00000
      4     -20.2973      2.00000
      5     -17.2582      2.00000
      6     -16.4980      2.00000
      7     -13.9049      2.00000
      8     -12.2881      2.00000
      9     -12.1075      2.00000
     10     -11.0885      2.00000
     11     -10.9150      2.00000
     12     -10.2594      2.00000
     13      -9.6535      2.00000
     14      -9.4110      2.00000
     15      -9.0813      2.00000
     16      -8.5490      2.00000
     17      -4.9347      2.00000
     18      -4.7969      2.00000
     19      -4.6538      2.00000
     20      -3.8933      2.00000
     21       1.4242      0.00000
     22       1.6611      0.00000
     23       2.6694      0.00000
     24       2.8423      0.00000
     25       3.0093      0.00000
     26       3.1719      0.00000
     27       3.3958      0.00000
     28       3.6748      0.00000

 k-point    12 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1     -24.2747      2.00000
      2     -23.6770      2.00000
      3     -20.7858      2.00000
      4     -20.4962      2.00000
      5     -17.2359      2.00000
      6     -16.9588      2.00000
      7     -12.9888      2.00000
      8     -12.3072      2.00000
      9     -11.8392      2.00000
     10     -11.3552      2.00000
     11     -11.0048      2.00000
     12     -10.5937      2.00000
     13      -9.2538      2.00000
     14      -9.1800      2.00000
     15      -8.9545      2.00000
     16      -8.9032      2.00000
     17      -5.1053      2.00000
     18      -5.0446      2.00000
     19      -4.4074      2.00000
     20      -4.1534      2.00000
     21       1.9492      0.00000
     22       2.2810      0.00000
     23       2.5123      0.00000
     24       3.0180      0.00000
     25       3.1401      0.00000
     26       3.3636      0.00000
     27       3.3654      0.00000
     28       3.5772      0.00000

 k-point    13 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1     -24.2747      2.00000
      2     -23.6770      2.00000
      3     -20.7857      2.00000
      4     -20.4963      2.00000
      5     -17.2354      2.00000
      6     -16.9594      2.00000
      7     -12.9885      2.00000
      8     -12.3079      2.00000
      9     -11.8391      2.00000
     10     -11.3554      2.00000
     11     -11.0044      2.00000
     12     -10.5937      2.00000
     13      -9.2535      2.00000
     14      -9.1789      2.00000
     15      -8.9555      2.00000
     16      -8.9036      2.00000
     17      -5.1055      2.00000
     18      -5.0444      2.00000
     19      -4.4080      2.00000
     20      -4.1529      2.00000
     21       1.9490      0.00000
     22       2.2809      0.00000
     23       2.5121      0.00000
     24       3.0181      0.00000
     25       3.1405      0.00000
     26       3.3636      0.00000
     27       3.3650      0.00000
     28       3.5773      0.00000

 k-point    14 :      -0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1     -24.7720      2.00000
      2     -22.9886      2.00000
      3     -21.0961      2.00000
      4     -20.2973      2.00000
      5     -17.2577      2.00000
      6     -16.4985      2.00000
      7     -13.9047      2.00000
      8     -12.2880      2.00000
      9     -12.1081      2.00000
     10     -11.0884      2.00000
     11     -10.9152      2.00000
     12     -10.2587      2.00000
     13      -9.6523      2.00000
     14      -9.4110      2.00000
     15      -9.0822      2.00000
     16      -8.5494      2.00000
     17      -4.9349      2.00000
     18      -4.7966      2.00000
     19      -4.6544      2.00000
     20      -3.8928      2.00000
     21       1.4240      0.00000
     22       1.6610      0.00000
     23       2.6694      0.00000
     24       2.8422      0.00000
     25       3.0088      0.00000
     26       3.1719      0.00000
     27       3.3963      0.00000
     28       3.6827      0.00000

 k-point    15 :      -0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -25.1632      2.00000
      2     -22.2279      2.00000
      3     -21.3736      2.00000
      4     -20.2238      2.00000
      5     -17.0067      2.00000
      6     -15.9223      2.00000
      7     -14.9380      2.00000
      8     -12.6783      2.00000
      9     -12.3272      2.00000
     10     -10.9076      2.00000
     11     -10.9023      2.00000
     12     -10.1645      2.00000
     13      -9.9165      2.00000
     14      -9.4954      2.00000
     15      -9.2164      2.00000
     16      -8.2385      2.00000
     17      -4.8711      2.00000
     18      -4.6100      2.00000
     19      -4.4521      2.00000
     20      -3.6346      2.00000
     21       1.0088      0.00000
     22       1.1806      0.00000
     23       2.1296      0.00000
     24       2.3288      0.00000
     25       2.6565      0.00000
     26       3.0347      0.00000
     27       3.2826      0.00000
     28       3.3995      0.00000

 k-point    16 :      -0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -25.4447      2.00000
      2     -21.5873      2.00000
      3     -21.4357      2.00000
      4     -20.2371      2.00000
      5     -16.5638      2.00000
      6     -15.9748      2.00000
      7     -15.3012      2.00000
      8     -13.0087      2.00000
      9     -12.5674      2.00000
     10     -11.5193      2.00000
     11     -10.8946      2.00000
     12     -10.1032      2.00000
     13     -10.0421      2.00000
     14      -9.6140      2.00000
     15      -8.9210      2.00000
     16      -7.9595      2.00000
     17      -5.0291      2.00000
     18      -4.2986      2.00000
     19      -4.1066      2.00000
     20      -3.4109      2.00000
     21       0.7262      0.00000
     22       0.8477      0.00000
     23       1.7447      0.00000
     24       1.9535      0.00000
     25       2.2929      0.00000
     26       2.7135      0.00000
     27       3.0049      0.00000
     28       3.0510      0.00000

 k-point    17 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -25.6143      2.00000
      2     -21.7207      2.00000
      3     -20.7228      2.00000
      4     -20.2728      2.00000
      5     -16.8534      2.00000
      6     -16.0997      2.00000
      7     -14.7469      2.00000
      8     -13.2840      2.00000
      9     -12.7241      2.00000
     10     -12.1339      2.00000
     11     -10.9621      2.00000
     12     -10.5952      2.00000
     13      -9.9295      2.00000
     14      -9.3658      2.00000
     15      -8.6838      2.00000
     16      -7.7496      2.00000
     17      -5.1164      2.00000
     18      -4.1159      2.00000
     19      -3.8500      2.00000
     20      -3.2609      2.00000
     21       0.5697      0.00000
     22       0.6556      0.00000
     23       1.5142      0.00000
     24       1.7298      0.00000
     25       2.0779      0.00000
     26       2.5101      0.00000
     27       2.6617      0.00000
     28       2.7411      0.00000

 k-point    18 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -25.5351      2.00000
      2     -22.3829      2.00000
      3     -20.2835      2.00000
      4     -19.8152      2.00000
      5     -17.1899      2.00000
      6     -16.3798      2.00000
      7     -13.8846      2.00000
      8     -13.3612      2.00000
      9     -13.1111      2.00000
     10     -12.5661      2.00000
     11     -10.9485      2.00000
     12     -10.3563      2.00000
     13      -9.8471      2.00000
     14      -9.1403      2.00000
     15      -8.8674      2.00000
     16      -7.6307      2.00000
     17      -5.2367      2.00000
     18      -4.1151      2.00000
     19      -3.8613      2.00000
     20      -3.3314      2.00000
     21       0.6448      0.00000
     22       0.7058      0.00000
     23       1.6317      0.00000
     24       1.8476      0.00000
     25       2.1448      0.00000
     26       2.6029      0.00000
     27       2.6333      0.00000
     28       2.6569      0.00000

 k-point    19 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -25.4786      2.00000
      2     -22.3338      2.00000
      3     -20.6132      2.00000
      4     -19.8319      2.00000
      5     -16.8125      2.00000
      6     -16.5565      2.00000
      7     -14.1421      2.00000
      8     -13.1636      2.00000
      9     -13.0419      2.00000
     10     -12.3678      2.00000
     11     -10.9623      2.00000
     12     -10.1651      2.00000
     13      -9.8792      2.00000
     14      -9.2226      2.00000
     15      -8.9213      2.00000
     16      -7.6972      2.00000
     17      -5.2232      2.00000
     18      -4.1654      2.00000
     19      -3.9525      2.00000
     20      -3.3894      2.00000
     21       0.6959      0.00000
     22       0.7657      0.00000
     23       1.7081      0.00000
     24       1.9221      0.00000
     25       2.2114      0.00000
     26       2.6875      0.00000
     27       2.7400      0.00000
     28       2.7633      0.00000

 k-point    20 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -25.3094      2.00000
      2     -22.1880      2.00000
      3     -21.3198      2.00000
      4     -19.9054      2.00000
      5     -16.8992      2.00000
      6     -15.9750      2.00000
      7     -14.7014      2.00000
      8     -12.8336      2.00000
      9     -12.7935      2.00000
     10     -11.8347      2.00000
     11     -11.0533      2.00000
     12      -9.9358      2.00000
     13      -9.7588      2.00000
     14      -9.4157      2.00000
     15      -9.0415      2.00000
     16      -7.8986      2.00000
     17      -5.1668      2.00000
     18      -4.3377      2.00000
     19      -4.1962      2.00000
     20      -3.5534      2.00000
     21       0.8580      0.00000
     22       0.9481      0.00000
     23       1.9373      0.00000
     24       2.1468      0.00000
     25       2.4119      0.00000
     26       2.8949      0.00000
     27       2.9626      0.00000
     28       3.0854      0.00000

 k-point    21 :       0.2727    0.1818    0.0000
  band No.  band energies     occupation 
      1     -25.0288      2.00000
      2     -22.1064      2.00000
      3     -21.9501      2.00000
      4     -20.0900      2.00000
      5     -17.1361      2.00000
      6     -15.3400      2.00000
      7     -15.0128      2.00000
      8     -12.4990      2.00000
      9     -12.4228      2.00000
     10     -11.3002      2.00000
     11     -11.1465      2.00000
     12      -9.9221      2.00000
     13      -9.8201      2.00000
     14      -9.1976      2.00000
     15      -9.1883      2.00000
     16      -8.2037      2.00000
     17      -5.0446      2.00000
     18      -4.6336      2.00000
     19      -4.5251      2.00000
     20      -3.7939      2.00000
     21       1.1474      0.00000
     22       1.2633      0.00000
     23       2.3199      0.00000
     24       2.5225      0.00000
     25       2.7533      0.00000
     26       3.1164      0.00000
     27       3.3083      0.00000
     28       3.3265      0.00000

 k-point    22 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1     -24.6389      2.00000
      2     -22.8628      2.00000
      3     -21.6290      2.00000
      4     -20.4100      2.00000
      5     -17.1361      2.00000
      6     -15.9556      2.00000
      7     -14.0923      2.00000
      8     -12.2526      2.00000
      9     -12.0265      2.00000
     10     -11.4764      2.00000
     11     -10.8227      2.00000
     12      -9.9461      2.00000
     13      -9.7977      2.00000
     14      -9.3299      2.00000
     15      -8.9145      2.00000
     16      -8.5382      2.00000
     17      -4.9499      2.00000
     18      -4.8574      2.00000
     19      -4.8545      2.00000
     20      -4.0697      2.00000
     21       1.5670      0.00000
     22       1.7221      0.00000
     23       2.8564      0.00000
     24       2.8877      0.00000
     25       3.0710      0.00000
     26       3.2407      0.00000
     27       3.6480      0.00000
     28       3.6752      0.00000

 k-point    23 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1     -24.1433      2.00000
      2     -23.5480      2.00000
      3     -21.2416      2.00000
      4     -20.8179      2.00000
      5     -16.9029      2.00000
      6     -16.4916      2.00000
      7     -13.2931      2.00000
      8     -12.6344      2.00000
      9     -11.5895      2.00000
     10     -11.1395      2.00000
     11     -11.0125      2.00000
     12     -10.3715      2.00000
     13      -9.3087      2.00000
     14      -9.1725      2.00000
     15      -8.9472      2.00000
     16      -8.8656      2.00000
     17      -5.1289      2.00000
     18      -5.0860      2.00000
     19      -4.6192      2.00000
     20      -4.3509      2.00000
     21       2.0902      0.00000
     22       2.3166      0.00000
     23       2.6101      0.00000
     24       3.0142      0.00000
     25       3.2497      0.00000
     26       3.5218      0.00000
     27       3.5441      0.00000
     28       3.7734      0.00000

 k-point    24 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1     -24.1433      2.00000
      2     -23.5480      2.00000
      3     -21.2416      2.00000
      4     -20.8179      2.00000
      5     -16.9024      2.00000
      6     -16.4921      2.00000
      7     -13.2927      2.00000
      8     -12.6351      2.00000
      9     -11.5893      2.00000
     10     -11.1397      2.00000
     11     -11.0124      2.00000
     12     -10.3711      2.00000
     13      -9.3074      2.00000
     14      -9.1721      2.00000
     15      -8.9484      2.00000
     16      -8.8662      2.00000
     17      -5.1291      2.00000
     18      -5.0857      2.00000
     19      -4.6202      2.00000
     20      -4.3499      2.00000
     21       2.0900      0.00000
     22       2.3164      0.00000
     23       2.6099      0.00000
     24       3.0145      0.00000
     25       3.2502      0.00000
     26       3.5214      0.00000
     27       3.5440      0.00000
     28       3.7735      0.00000

 k-point    25 :      -0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1     -24.6389      2.00000
      2     -22.8628      2.00000
      3     -21.6290      2.00000
      4     -20.4101      2.00000
      5     -17.1357      2.00000
      6     -15.9562      2.00000
      7     -14.0921      2.00000
      8     -12.2535      2.00000
      9     -12.0263      2.00000
     10     -11.4761      2.00000
     11     -10.8230      2.00000
     12      -9.9449      2.00000
     13      -9.7964      2.00000
     14      -9.3302      2.00000
     15      -8.9156      2.00000
     16      -8.5389      2.00000
     17      -4.9501      2.00000
     18      -4.8581      2.00000
     19      -4.8545      2.00000
     20      -4.0689      2.00000
     21       1.5668      0.00000
     22       1.7220      0.00000
     23       2.8564      0.00000
     24       2.8873      0.00000
     25       3.0710      0.00000
     26       3.2404      0.00000
     27       3.6482      0.00000
     28       3.6755      0.00000

 k-point    26 :      -0.2727    0.1818    0.0000
  band No.  band energies     occupation 
      1     -25.0288      2.00000
      2     -22.1064      2.00000
      3     -21.9500      2.00000
      4     -20.0900      2.00000
      5     -17.1356      2.00000
      6     -15.3408      2.00000
      7     -15.0127      2.00000
      8     -12.4994      2.00000
      9     -12.4227      2.00000
     10     -11.3006      2.00000
     11     -11.1457      2.00000
     12      -9.9205      2.00000
     13      -9.8196      2.00000
     14      -9.1981      2.00000
     15      -9.1890      2.00000
     16      -8.2043      2.00000
     17      -5.0456      2.00000
     18      -4.6339      2.00000
     19      -4.5246      2.00000
     20      -3.7932      2.00000
     21       1.1472      0.00000
     22       1.2633      0.00000
     23       2.3199      0.00000
     24       2.5224      0.00000
     25       2.7532      0.00000
     26       3.1157      0.00000
     27       3.3082      0.00000
     28       3.3266      0.00000

 k-point    27 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -25.3094      2.00000
      2     -22.1880      2.00000
      3     -21.3198      2.00000
      4     -19.9054      2.00000
      5     -16.8987      2.00000
      6     -15.9750      2.00000
      7     -14.7023      2.00000
      8     -12.8338      2.00000
      9     -12.7937      2.00000
     10     -11.8332      2.00000
     11     -11.0539      2.00000
     12      -9.9344      2.00000
     13      -9.7599      2.00000
     14      -9.4151      2.00000
     15      -9.0419      2.00000
     16      -7.8990      2.00000
     17      -5.1677      2.00000
     18      -4.3381      2.00000
     19      -4.1956      2.00000
     20      -3.5529      2.00000
     21       0.8578      0.00000
     22       0.9480      0.00000
     23       1.9373      0.00000
     24       2.1468      0.00000
     25       2.4118      0.00000
     26       2.8947      0.00000
     27       2.9628      0.00000
     28       3.0855      0.00000

 k-point    28 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -25.4786      2.00000
      2     -22.3338      2.00000
      3     -20.6132      2.00000
      4     -19.8319      2.00000
      5     -16.8125      2.00000
      6     -16.5563      2.00000
      7     -14.1431      2.00000
      8     -13.1638      2.00000
      9     -13.0420      2.00000
     10     -12.3663      2.00000
     11     -10.9627      2.00000
     12     -10.1658      2.00000
     13      -9.8784      2.00000
     14      -9.2223      2.00000
     15      -8.9215      2.00000
     16      -7.6973      2.00000
     17      -5.2236      2.00000
     18      -4.1657      2.00000
     19      -3.9521      2.00000
     20      -3.3891      2.00000
     21       0.6958      0.00000
     22       0.7657      0.00000
     23       1.7081      0.00000
     24       1.9221      0.00000
     25       2.2114      0.00000
     26       2.6876      0.00000
     27       2.7402      0.00000
     28       2.7634      0.00000

 k-point    29 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1     -25.3102      2.00000
      2     -23.0085      2.00000
      3     -20.1136      2.00000
      4     -19.4699      2.00000
      5     -17.1166      2.00000
      6     -16.7712      2.00000
      7     -13.5669      2.00000
      8     -13.4948      2.00000
      9     -13.2548      2.00000
     10     -12.3144      2.00000
     11     -10.9962      2.00000
     12      -9.9196      2.00000
     13      -9.8564      2.00000
     14      -9.2234      2.00000
     15      -8.9276      2.00000
     16      -7.6240      2.00000
     17      -5.3060      2.00000
     18      -4.1997      2.00000
     19      -4.0589      2.00000
     20      -3.5243      2.00000
     21       0.8679      0.00000
     22       0.9137      0.00000
     23       1.9556      0.00000
     24       2.1692      0.00000
     25       2.3697      0.00000
     26       2.7212      0.00000
     27       2.8718      0.00000
     28       2.9404      0.00000

 k-point    30 :       0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1     -25.2540      2.00000
      2     -22.9569      2.00000
      3     -20.4362      2.00000
      4     -19.5505      2.00000
      5     -16.8682      2.00000
      6     -16.7669      2.00000
      7     -13.5203      2.00000
      8     -13.4017      2.00000
      9     -13.3024      2.00000
     10     -12.1818      2.00000
     11     -11.0816      2.00000
     12      -9.8645      2.00000
     13      -9.7678      2.00000
     14      -9.2245      2.00000
     15      -8.9766      2.00000
     16      -7.6726      2.00000
     17      -5.3123      2.00000
     18      -4.2448      2.00000
     19      -4.1478      2.00000
     20      -3.5886      2.00000
     21       0.9221      0.00000
     22       0.9705      0.00000
     23       2.0312      0.00000
     24       2.2444      0.00000
     25       2.4309      0.00000
     26       2.8444      0.00000
     27       2.9341      0.00000
     28       3.0161      0.00000

 k-point    31 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -25.0857      2.00000
      2     -22.8031      2.00000
      3     -21.1308      2.00000
      4     -19.8059      2.00000
      5     -17.0044      2.00000
      6     -16.0086      2.00000
      7     -14.0787      2.00000
      8     -13.1164      2.00000
      9     -12.7104      2.00000
     10     -11.8691      2.00000
     11     -11.3537      2.00000
     12      -9.8406      2.00000
     13      -9.5143      2.00000
     14      -9.2213      2.00000
     15      -9.0467      2.00000
     16      -7.8467      2.00000
     17      -5.3064      2.00000
     18      -4.3964      2.00000
     19      -4.3847      2.00000
     20      -3.7676      2.00000
     21       1.0921      0.00000
     22       1.1405      0.00000
     23       2.2573      0.00000
     24       2.4704      0.00000
     25       2.6109      0.00000
     26       3.0633      0.00000
     27       3.0809      0.00000
     28       3.2115      0.00000

 k-point    32 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1     -24.8065      2.00000
      2     -22.5500      2.00000
      3     -21.9072      2.00000
      4     -20.2266      2.00000
      5     -16.9886      2.00000
      6     -15.1758      2.00000
      7     -14.7240      2.00000
      8     -12.6551      2.00000
      9     -12.1157      2.00000
     10     -11.7576      2.00000
     11     -11.3467      2.00000
     12      -9.7495      2.00000
     13      -9.6084      2.00000
     14      -9.2308      2.00000
     15      -8.8847      2.00000
     16      -8.1621      2.00000
     17      -5.2467      2.00000
     18      -4.7033      2.00000
     19      -4.6607      2.00000
     20      -4.0250      2.00000
     21       1.3899      0.00000
     22       1.4312      0.00000
     23       2.6320      0.00000
     24       2.8426      0.00000
     25       2.9166      0.00000
     26       3.0527      0.00000
     27       3.3087      0.00000
     28       3.5507      0.00000

 k-point    33 :       0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1     -24.4188      2.00000
      2     -22.6558      2.00000
      3     -22.2032      2.00000
      4     -20.7429      2.00000
      5     -16.7833      2.00000
      6     -15.3595      2.00000
      7     -14.4085      2.00000
      8     -12.5555      2.00000
      9     -11.6959      2.00000
     10     -11.6461      2.00000
     11     -10.7962      2.00000
     12      -9.7658      2.00000
     13      -9.7425      2.00000
     14      -9.2446      2.00000
     15      -8.7837      2.00000
     16      -8.5381      2.00000
     17      -5.1144      2.00000
     18      -5.0067      2.00000
     19      -4.9721      2.00000
     20      -4.3200      2.00000
     21       1.8130      0.00000
     22       1.8595      0.00000
     23       2.8612      0.00000
     24       3.1525      0.00000
     25       3.3668      0.00000
     26       3.3859      0.00000
     27       3.6176      0.00000
     28       3.9121      0.00000

 k-point    34 :       0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1     -23.9264      2.00000
      2     -23.3353      2.00000
      3     -21.7729      2.00000
      4     -21.2759      2.00000
      5     -16.4207      2.00000
      6     -15.9358      2.00000
      7     -13.7241      2.00000
      8     -13.0955      2.00000
      9     -11.2152      2.00000
     10     -10.9332      2.00000
     11     -10.8347      2.00000
     12     -10.1806      2.00000
     13      -9.4311      2.00000
     14      -9.0906      2.00000
     15      -8.9763      2.00000
     16      -8.8451      2.00000
     17      -5.1964      2.00000
     18      -5.1823      2.00000
     19      -4.9023      2.00000
     20      -4.6244      2.00000
     21       2.3322      0.00000
     22       2.4210      0.00000
     23       2.7956      0.00000
     24       3.0667      0.00000
     25       3.4176      0.00000
     26       3.7597      0.00000
     27       3.8134      0.00000
     28       4.0168      0.00000

 k-point    35 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1     -23.9264      2.00000
      2     -23.3353      2.00000
      3     -21.7728      2.00000
      4     -21.2760      2.00000
      5     -16.4203      2.00000
      6     -15.9363      2.00000
      7     -13.7238      2.00000
      8     -13.0959      2.00000
      9     -11.2151      2.00000
     10     -10.9333      2.00000
     11     -10.8348      2.00000
     12     -10.1801      2.00000
     13      -9.4296      2.00000
     14      -9.0902      2.00000
     15      -8.9775      2.00000
     16      -8.8459      2.00000
     17      -5.1935      2.00000
     18      -5.1851      2.00000
     19      -4.9036      2.00000
     20      -4.6232      2.00000
     21       2.3321      0.00000
     22       2.4208      0.00000
     23       2.7955      0.00000
     24       3.0670      0.00000
     25       3.4178      0.00000
     26       3.7596      0.00000
     27       3.8131      0.00000
     28       4.0163      0.00000

 k-point    36 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1     -24.4188      2.00000
      2     -22.6558      2.00000
      3     -22.2032      2.00000
      4     -20.7429      2.00000
      5     -16.7829      2.00000
      6     -15.3600      2.00000
      7     -14.4083      2.00000
      8     -12.5562      2.00000
      9     -11.6957      2.00000
     10     -11.6463      2.00000
     11     -10.7957      2.00000
     12      -9.7648      2.00000
     13      -9.7411      2.00000
     14      -9.2451      2.00000
     15      -8.7847      2.00000
     16      -8.5388      2.00000
     17      -5.1157      2.00000
     18      -5.0043      2.00000
     19      -4.9743      2.00000
     20      -4.3189      2.00000
     21       1.8127      0.00000
     22       1.8594      0.00000
     23       2.8610      0.00000
     24       3.1524      0.00000
     25       3.3666      0.00000
     26       3.3859      0.00000
     27       3.6181      0.00000
     28       3.9139      0.00000

 k-point    37 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1     -24.8065      2.00000
      2     -22.5500      2.00000
      3     -21.9072      2.00000
      4     -20.2267      2.00000
      5     -16.9882      2.00000
      6     -15.1757      2.00000
      7     -14.7247      2.00000
      8     -12.6556      2.00000
      9     -12.1163      2.00000
     10     -11.7577      2.00000
     11     -11.3449      2.00000
     12      -9.7476      2.00000
     13      -9.6084      2.00000
     14      -9.2319      2.00000
     15      -8.8852      2.00000
     16      -8.1627      2.00000
     17      -5.2480      2.00000
     18      -4.7017      2.00000
     19      -4.6620      2.00000
     20      -4.0241      2.00000
     21       1.3897      0.00000
     22       1.4311      0.00000
     23       2.6320      0.00000
     24       2.8425      0.00000
     25       2.9165      0.00000
     26       3.0524      0.00000
     27       3.3087      0.00000
     28       3.5495      0.00000

 k-point    38 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -25.0857      2.00000
      2     -22.8031      2.00000
      3     -21.1308      2.00000
      4     -19.8060      2.00000
      5     -17.0040      2.00000
      6     -16.0086      2.00000
      7     -14.0796      2.00000
      8     -13.1165      2.00000
      9     -12.7111      2.00000
     10     -11.8669      2.00000
     11     -11.3542      2.00000
     12      -9.8388      2.00000
     13      -9.5155      2.00000
     14      -9.2223      2.00000
     15      -9.0461      2.00000
     16      -7.8470      2.00000
     17      -5.3074      2.00000
     18      -4.3965      2.00000
     19      -4.3844      2.00000
     20      -3.7670      2.00000
     21       1.0919      0.00000
     22       1.1404      0.00000
     23       2.2573      0.00000
     24       2.4703      0.00000
     25       2.6108      0.00000
     26       3.0640      0.00000
     27       3.0806      0.00000
     28       3.2103      0.00000

 k-point    39 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1     -25.2540      2.00000
      2     -22.9569      2.00000
      3     -20.4362      2.00000
      4     -19.5506      2.00000
      5     -16.8680      2.00000
      6     -16.7669      2.00000
      7     -13.5215      2.00000
      8     -13.4018      2.00000
      9     -13.3027      2.00000
     10     -12.1799      2.00000
     11     -11.0820      2.00000
     12      -9.8633      2.00000
     13      -9.7686      2.00000
     14      -9.2253      2.00000
     15      -8.9761      2.00000
     16      -7.6728      2.00000
     17      -5.3129      2.00000
     18      -4.2451      2.00000
     19      -4.1475      2.00000
     20      -3.5882      2.00000
     21       0.9219      0.00000
     22       0.9705      0.00000
     23       2.0312      0.00000
     24       2.2443      0.00000
     25       2.4308      0.00000
     26       2.8446      0.00000
     27       2.9343      0.00000
     28       3.0638      0.00000

 k-point    40 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1     -24.9991      2.00000
      2     -23.5998      2.00000
      3     -19.8928      2.00000
      4     -19.3417      2.00000
      5     -17.0529      2.00000
      6     -16.9832      2.00000
      7     -13.8371      2.00000
      8     -13.8199      2.00000
      9     -12.6434      2.00000
     10     -11.7991      2.00000
     11     -11.2050      2.00000
     12     -10.0591      2.00000
     13      -9.6229      2.00000
     14      -9.4841      2.00000
     15      -8.6210      2.00000
     16      -7.7036      2.00000
     17      -5.2654      2.00000
     18      -4.4146      2.00000
     19      -4.1934      2.00000
     20      -3.7587      2.00000
     21       1.1984      0.00000
     22       1.2548      0.00000
     23       2.4028      0.00000
     24       2.6121      0.00000
     25       2.6366      0.00000
     26       2.7801      0.00000
     27       3.0386      0.00000
     28       3.2915      0.00000

 k-point    41 :       0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1     -24.9433      2.00000
      2     -23.5465      2.00000
      3     -20.2030      2.00000
      4     -19.5113      2.00000
      5     -16.9646      2.00000
      6     -16.7508      2.00000
      7     -13.6912      2.00000
      8     -13.5815      2.00000
      9     -12.9045      2.00000
     10     -11.6769      2.00000
     11     -11.3676      2.00000
     12     -10.0117      2.00000
     13      -9.5254      2.00000
     14      -9.4572      2.00000
     15      -8.6252      2.00000
     16      -7.7289      2.00000
     17      -5.2949      2.00000
     18      -4.4786      2.00000
     19      -4.2597      2.00000
     20      -3.8271      2.00000
     21       1.2559      0.00000
     22       1.3103      0.00000
     23       2.4759      0.00000
     24       2.6896      0.00000
     25       2.6944      0.00000
     26       2.8608      0.00000
     27       3.0590      0.00000
     28       3.3133      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1     -24.7763      2.00000
      2     -23.3874      2.00000
      3     -20.8768      2.00000
      4     -19.9564      2.00000
      5     -16.8666      2.00000
      6     -16.1176      2.00000
      7     -13.4657      2.00000
      8     -13.3007      2.00000
      9     -12.9280      2.00000
     10     -11.7781      2.00000
     11     -11.4396      2.00000
     12      -9.8964      2.00000
     13      -9.3853      2.00000
     14      -9.3754      2.00000
     15      -8.6215      2.00000
     16      -7.8534      2.00000
     17      -5.3532      2.00000
     18      -4.6709      2.00000
     19      -4.4334      2.00000
     20      -4.0146      2.00000
     21       1.4338      0.00000
     22       1.4727      0.00000
     23       2.6871      0.00000
     24       2.8521      0.00000
     25       2.9163      0.00000
     26       2.9912      0.00000
     27       3.0678      0.00000
     28       3.4291      0.00000

 k-point    43 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1     -24.4993      2.00000
      2     -23.1247      2.00000
      3     -21.6362      2.00000
      4     -20.5460      2.00000
      5     -16.6504      2.00000
      6     -15.4498      2.00000
      7     -14.1095      2.00000
      8     -12.7367      2.00000
      9     -12.2338      2.00000
     10     -12.1084      2.00000
     11     -11.1318      2.00000
     12      -9.7621      2.00000
     13      -9.3924      2.00000
     14      -9.2895      2.00000
     15      -8.6037      2.00000
     16      -8.1420      2.00000
     17      -5.3832      2.00000
     18      -4.9469      2.00000
     19      -4.6938      2.00000
     20      -4.2810      2.00000
     21       1.7385      0.00000
     22       1.7418      0.00000
     23       2.9047      0.00000
     24       2.9592      0.00000
     25       3.1166      0.00000
     26       3.2884      0.00000
     27       3.3050      0.00000
     28       3.7216      0.00000

 k-point    44 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1     -24.1150      2.00000
      2     -22.7623      2.00000
      3     -22.3724      2.00000
      4     -21.1719      2.00000
      5     -16.3174      2.00000
      6     -14.8267      2.00000
      7     -14.7540      2.00000
      8     -13.0261      2.00000
      9     -11.6974      2.00000
     10     -11.3445      2.00000
     11     -10.7429      2.00000
     12      -9.7220      2.00000
     13      -9.5417      2.00000
     14      -9.1901      2.00000
     15      -8.6992      2.00000
     16      -8.5555      2.00000
     17      -5.3383      2.00000
     18      -5.2035      2.00000
     19      -5.0069      2.00000
     20      -4.5900      2.00000
     21       2.1408      0.00000
     22       2.1602      0.00000
     23       2.8657      0.00000
     24       3.3176      0.00000
     25       3.5746      0.00000
     26       3.7148      0.00000
     27       3.8352      0.00000
     28       3.9739      0.00000

 k-point    45 :       0.4545    0.3636    0.0000
  band No.  band energies     occupation 
      1     -23.6273      2.00000
      2     -23.0428      2.00000
      3     -22.3071      2.00000
      4     -21.7705      2.00000
      5     -15.8803      2.00000
      6     -15.3530      2.00000
      7     -14.2276      2.00000
      8     -13.6255      2.00000
      9     -10.8103      2.00000
     10     -10.8081      2.00000
     11     -10.5355      2.00000
     12     -10.0556      2.00000
     13      -9.4607      2.00000
     14      -9.0666      2.00000
     15      -9.0253      2.00000
     16      -8.8876      2.00000
     17      -5.3314      2.00000
     18      -5.2576      2.00000
     19      -5.1788      2.00000
     20      -4.9097      2.00000
     21       2.6723      0.00000
     22       2.6757      0.00000
     23       3.0534      0.00000
     24       3.2640      0.00000
     25       3.6245      0.00000
     26       3.9688      0.00000
     27       3.9944      0.00000
     28       4.1727      0.00000

 k-point    46 :      -0.4545    0.3636    0.0000
  band No.  band energies     occupation 
      1     -23.6273      2.00000
      2     -23.0428      2.00000
      3     -22.3071      2.00000
      4     -21.7705      2.00000
      5     -15.8800      2.00000
      6     -15.3534      2.00000
      7     -14.2274      2.00000
      8     -13.6257      2.00000
      9     -10.8110      2.00000
     10     -10.8082      2.00000
     11     -10.5347      2.00000
     12     -10.0554      2.00000
     13      -9.4595      2.00000
     14      -9.0660      2.00000
     15      -9.0264      2.00000
     16      -8.8885      2.00000
     17      -5.3297      2.00000
     18      -5.2592      2.00000
     19      -5.1802      2.00000
     20      -4.9084      2.00000
     21       2.6722      0.00000
     22       2.6756      0.00000
     23       3.0531      0.00000
     24       3.2642      0.00000
     25       3.6243      0.00000
     26       3.9688      0.00000
     27       3.9948      0.00000
     28       4.1718      0.00000

 k-point    47 :      -0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1     -24.1150      2.00000
      2     -22.7623      2.00000
      3     -22.3724      2.00000
      4     -21.1719      2.00000
      5     -16.3172      2.00000
      6     -14.8266      2.00000
      7     -14.7545      2.00000
      8     -13.0264      2.00000
      9     -11.6973      2.00000
     10     -11.3455      2.00000
     11     -10.7412      2.00000
     12      -9.7215      2.00000
     13      -9.5414      2.00000
     14      -9.1901      2.00000
     15      -8.6999      2.00000
     16      -8.5561      2.00000
     17      -5.3398      2.00000
     18      -5.2019      2.00000
     19      -5.0082      2.00000
     20      -4.5889      2.00000
     21       2.1409      0.00000
     22       2.1599      0.00000
     23       2.8655      0.00000
     24       3.3178      0.00000
     25       3.5738      0.00000
     26       3.7145      0.00000
     27       3.8352      0.00000
     28       3.9847      0.00000

 k-point    48 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1     -24.4993      2.00000
      2     -23.1247      2.00000
      3     -21.6362      2.00000
      4     -20.5460      2.00000
      5     -16.6501      2.00000
      6     -15.4498      2.00000
      7     -14.1101      2.00000
      8     -12.7372      2.00000
      9     -12.2335      2.00000
     10     -12.1091      2.00000
     11     -11.1298      2.00000
     12      -9.7612      2.00000
     13      -9.3928      2.00000
     14      -9.2902      2.00000
     15      -8.6038      2.00000
     16      -8.1424      2.00000
     17      -5.3846      2.00000
     18      -4.9456      2.00000
     19      -4.6948      2.00000
     20      -4.2800      2.00000
     21       1.7382      0.00000
     22       1.7419      0.00000
     23       2.9044      0.00000
     24       2.9596      0.00000
     25       3.1164      0.00000
     26       3.2873      0.00000
     27       3.3050      0.00000
     28       3.7220      0.00000

 k-point    49 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1     -24.7763      2.00000
      2     -23.3874      2.00000
      3     -20.8768      2.00000
      4     -19.9565      2.00000
      5     -16.8664      2.00000
      6     -16.1176      2.00000
      7     -13.4665      2.00000
      8     -13.3009      2.00000
      9     -12.9285      2.00000
     10     -11.7782      2.00000
     11     -11.4377      2.00000
     12      -9.8953      2.00000
     13      -9.3862      2.00000
     14      -9.3762      2.00000
     15      -8.6210      2.00000
     16      -7.8536      2.00000
     17      -5.3544      2.00000
     18      -4.6700      2.00000
     19      -4.4341      2.00000
     20      -4.0139      2.00000
     21       1.4336      0.00000
     22       1.4727      0.00000
     23       2.6872      0.00000
     24       2.8524      0.00000
     25       2.9161      0.00000
     26       2.9912      0.00000
     27       3.0671      0.00000
     28       3.4289      0.00000

 k-point    50 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1     -24.9433      2.00000
      2     -23.5465      2.00000
      3     -20.2029      2.00000
      4     -19.5113      2.00000
      5     -16.9644      2.00000
      6     -16.7508      2.00000
      7     -13.6912      2.00000
      8     -13.5816      2.00000
      9     -12.9054      2.00000
     10     -11.6753      2.00000
     11     -11.3677      2.00000
     12     -10.0109      2.00000
     13      -9.5262      2.00000
     14      -9.4578      2.00000
     15      -8.6249      2.00000
     16      -7.7289      2.00000
     17      -5.2956      2.00000
     18      -4.4781      2.00000
     19      -4.2600      2.00000
     20      -3.8267      2.00000
     21       1.2558      0.00000
     22       1.3102      0.00000
     23       2.4759      0.00000
     24       2.6896      0.00000
     25       2.6944      0.00000
     26       2.8609      0.00000
     27       3.0592      0.00000
     28       3.3126      0.00000

 k-point    51 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1     -24.6059      2.00000
      2     -24.1365      2.00000
      3     -19.6477      2.00000
      4     -19.4323      2.00000
      5     -17.0322      2.00000
      6     -17.0273      2.00000
      7     -14.0075      2.00000
      8     -14.0055      2.00000
      9     -12.0710      2.00000
     10     -11.5775      2.00000
     11     -11.1874      2.00000
     12     -10.5672      2.00000
     13      -9.5134      2.00000
     14      -9.5099      2.00000
     15      -8.2520      2.00000
     16      -7.9184      2.00000
     17      -5.0726      2.00000
     18      -4.7596      2.00000
     19      -4.1482      2.00000
     20      -3.9866      2.00000
     21       1.6091      0.00000
     22       1.6891      0.00000
     23       2.3318      0.00000
     24       2.4570      0.00000
     25       3.0273      0.00000
     26       3.2135      0.00000
     27       3.3768      0.00000
     28       3.5167      0.00000

 k-point    52 :       0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1     -24.5507      2.00000
      2     -24.0821      2.00000
      3     -19.9350      2.00000
      4     -19.6764      2.00000
      5     -16.8977      2.00000
      6     -16.7975      2.00000
      7     -13.8297      2.00000
      8     -13.7840      2.00000
      9     -12.3210      2.00000
     10     -11.7966      2.00000
     11     -11.0715      2.00000
     12     -10.4722      2.00000
     13      -9.4710      2.00000
     14      -9.4496      2.00000
     15      -8.2392      2.00000
     16      -7.9186      2.00000
     17      -5.1225      2.00000
     18      -4.8222      2.00000
     19      -4.2132      2.00000
     20      -4.0550      2.00000
     21       1.6698      0.00000
     22       1.7481      0.00000
     23       2.3824      0.00000
     24       2.5126      0.00000
     25       3.0998      0.00000
     26       3.2852      0.00000
     27       3.3630      0.00000
     28       3.5363      0.00000

 k-point    53 :       0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1     -24.3854      2.00000
      2     -23.9194      2.00000
      3     -20.5725      2.00000
      4     -20.2466      2.00000
      5     -16.6003      2.00000
      6     -16.3244      2.00000
      7     -13.3242      2.00000
      8     -13.1973      2.00000
      9     -12.8408      2.00000
     10     -12.2870      2.00000
     11     -10.8572      2.00000
     12     -10.2904      2.00000
     13      -9.3719      2.00000
     14      -9.3341      2.00000
     15      -8.2447      2.00000
     16      -7.9785      2.00000
     17      -5.2442      2.00000
     18      -4.9904      2.00000
     19      -4.3901      2.00000
     20      -4.2409      2.00000
     21       1.8547      0.00000
     22       1.9179      0.00000
     23       2.5238      0.00000
     24       2.6341      0.00000
     25       3.1768      0.00000
     26       3.3546      0.00000
     27       3.3874      0.00000
     28       3.5428      0.00000

 k-point    54 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1     -24.1117      2.00000
      2     -23.6502      2.00000
      3     -21.3037      2.00000
      4     -20.9285      2.00000
      5     -16.2359      2.00000
      6     -15.8179      2.00000
      7     -13.5148      2.00000
      8     -12.9802      2.00000
      9     -12.4563      2.00000
     10     -12.3148      2.00000
     11     -10.6138      2.00000
     12     -10.0983      2.00000
     13      -9.2696      2.00000
     14      -9.2620      2.00000
     15      -8.3609      2.00000
     16      -8.1980      2.00000
     17      -5.3763      2.00000
     18      -5.2097      2.00000
     19      -4.6499      2.00000
     20      -4.5063      2.00000
     21       2.1645      0.00000
     22       2.1781      0.00000
     23       2.6949      0.00000
     24       2.7230      0.00000
     25       3.2056      0.00000
     26       3.4135      0.00000
     27       3.7226      0.00000
     28       3.9032      0.00000

 k-point    55 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1     -23.7322      2.00000
      2     -23.2776      2.00000
      3     -22.0201      2.00000
      4     -21.6123      2.00000
      5     -15.8127      2.00000
      6     -15.3063      2.00000
      7     -14.1561      2.00000
      8     -13.5750      2.00000
      9     -11.5733      2.00000
     10     -11.4047      2.00000
     11     -10.3665      2.00000
     12      -9.9525      2.00000
     13      -9.3001      2.00000
     14      -9.1847      2.00000
     15      -8.6448      2.00000
     16      -8.5942      2.00000
     17      -5.4443      2.00000
     18      -5.3876      2.00000
     19      -4.9657      2.00000
     20      -4.8219      2.00000
     21       2.5429      0.00000
     22       2.5790      0.00000
     23       2.8490      0.00000
     24       3.0525      0.00000
     25       3.5039      0.00000
     26       3.6932      0.00000
     27       4.2265      0.00000
     28       4.4202      0.00000

 k-point    56 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1     -23.2514      2.00000
      2     -22.8071      2.00000
      3     -22.6767      2.00000
      4     -22.2471      2.00000
      5     -15.3233      2.00000
      6     -14.7682      2.00000
      7     -14.7669      2.00000
      8     -14.1887      2.00000
      9     -10.6779      2.00000
     10     -10.6175      2.00000
     11     -10.2545      2.00000
     12     -10.0571      2.00000
     13      -9.3229      2.00000
     14      -9.1429      2.00000
     15      -9.0529      2.00000
     16      -8.9951      2.00000
     17      -5.4198      2.00000
     18      -5.3701      2.00000
     19      -5.2594      2.00000
     20      -5.1401      2.00000
     21       3.0617      0.00000
     22       3.0861      0.00000
     23       3.2741      0.00000
     24       3.5073      0.00000
     25       3.6414      0.00000
     26       3.7429      0.00000
     27       4.0381      0.00000
     28       4.1119      0.00000

 k-point    57 :      -0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1     -23.2514      2.00000
      2     -22.8071      2.00000
      3     -22.6767      2.00000
      4     -22.2471      2.00000
      5     -15.3231      2.00000
      6     -14.7685      2.00000
      7     -14.7668      2.00000
      8     -14.1887      2.00000
      9     -10.6775      2.00000
     10     -10.6185      2.00000
     11     -10.2530      2.00000
     12     -10.0577      2.00000
     13      -9.3226      2.00000
     14      -9.1420      2.00000
     15      -9.0534      2.00000
     16      -8.9959      2.00000
     17      -5.4182      2.00000
     18      -5.3716      2.00000
     19      -5.2609      2.00000
     20      -5.1388      2.00000
     21       3.0619      0.00000
     22       3.0861      0.00000
     23       3.2738      0.00000
     24       3.5068      0.00000
     25       3.6415      0.00000
     26       3.7427      0.00000
     27       4.0383      0.00000
     28       4.1121      0.00000

 k-point    58 :      -0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1     -23.7322      2.00000
      2     -23.2776      2.00000
      3     -22.0201      2.00000
      4     -21.6123      2.00000
      5     -15.8126      2.00000
      6     -15.3064      2.00000
      7     -14.1564      2.00000
      8     -13.5750      2.00000
      9     -11.5731      2.00000
     10     -11.4052      2.00000
     11     -10.3650      2.00000
     12      -9.9532      2.00000
     13      -9.3004      2.00000
     14      -9.1842      2.00000
     15      -8.6450      2.00000
     16      -8.5946      2.00000
     17      -5.4459      2.00000
     18      -5.3860      2.00000
     19      -4.9670      2.00000
     20      -4.8207      2.00000
     21       2.5432      0.00000
     22       2.5788      0.00000
     23       2.8488      0.00000
     24       3.0522      0.00000
     25       3.5040      0.00000
     26       3.6932      0.00000
     27       4.2266      0.00000
     28       4.4201      0.00000

 k-point    59 :      -0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1     -24.1117      2.00000
      2     -23.6502      2.00000
      3     -21.3037      2.00000
      4     -20.9285      2.00000
      5     -16.2357      2.00000
      6     -15.8180      2.00000
      7     -13.5151      2.00000
      8     -12.9803      2.00000
      9     -12.4559      2.00000
     10     -12.3152      2.00000
     11     -10.6124      2.00000
     12     -10.0988      2.00000
     13      -9.2701      2.00000
     14      -9.2617      2.00000
     15      -8.3608      2.00000
     16      -8.1983      2.00000
     17      -5.3778      2.00000
     18      -5.2082      2.00000
     19      -4.6509      2.00000
     20      -4.5053      2.00000
     21       2.1642      0.00000
     22       2.1783      0.00000
     23       2.6946      0.00000
     24       2.7231      0.00000
     25       3.2055      0.00000
     26       3.4136      0.00000
     27       3.7226      0.00000
     28       3.9031      0.00000

 k-point    60 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1     -24.3854      2.00000
      2     -23.9194      2.00000
      3     -20.5725      2.00000
      4     -20.2467      2.00000
      5     -16.6002      2.00000
      6     -16.3244      2.00000
      7     -13.3243      2.00000
      8     -13.1973      2.00000
      9     -12.8415      2.00000
     10     -12.2867      2.00000
     11     -10.8559      2.00000
     12     -10.2909      2.00000
     13      -9.3716      2.00000
     14      -9.3348      2.00000
     15      -8.2444      2.00000
     16      -7.9787      2.00000
     17      -5.2453      2.00000
     18      -4.9893      2.00000
     19      -4.3908      2.00000
     20      -4.2402      2.00000
     21       1.8545      0.00000
     22       1.9180      0.00000
     23       2.5241      0.00000
     24       2.6339      0.00000
     25       3.1767      0.00000
     26       3.3546      0.00000
     27       3.3873      0.00000
     28       3.5429      0.00000

 k-point    61 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1     -24.5507      2.00000
      2     -24.0821      2.00000
      3     -19.9350      2.00000
      4     -19.6764      2.00000
      5     -16.8976      2.00000
      6     -16.7975      2.00000
      7     -13.8297      2.00000
      8     -13.7841      2.00000
      9     -12.3216      2.00000
     10     -11.7964      2.00000
     11     -11.0704      2.00000
     12     -10.4726      2.00000
     13      -9.4709      2.00000
     14      -9.4501      2.00000
     15      -8.2390      2.00000
     16      -7.9187      2.00000
     17      -5.1231      2.00000
     18      -4.8217      2.00000
     19      -4.2136      2.00000
     20      -4.0546      2.00000
     21       1.6696      0.00000
     22       1.7482      0.00000
     23       2.3826      0.00000
     24       2.5125      0.00000
     25       3.0998      0.00000
     26       3.2851      0.00000
     27       3.3626      0.00000
     28       3.5370      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    0.2005: real time    0.2011
    FORLOC:  cpu time    0.0157: real time    0.0157
    FORNL :  cpu time    0.3185: real time    0.3194
    STRESS:  cpu time    1.5938: real time    1.5984
    FORCOR:  cpu time    0.1249: real time    0.1253
    FORHAR:  cpu time    0.0392: real time    0.0394
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         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    0.0377: real time    0.0398

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.77444    13.77444    13.77444
  Ewald   17107.69514 16946.03860-18207.06979     0.05282     0.00134     0.05513
  Hartree 17151.10879 17062.16684-16929.43577     0.01168     0.00460     0.00315
  E(xc)    -159.06731  -159.45750  -160.64153     0.00029    -0.00008     0.00078
  Local  -34708.08098-34466.66437 34638.02920    -0.05337    -0.00810    -0.04832
  n-local   -72.80719   -76.10568   -84.34876    -0.00017    -0.00015     0.00244
  augment     2.67491     3.06823     4.41072    -0.00024     0.00003    -0.00043
  Kinetic   664.16578   676.79473   723.36796    -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      -1.45316    -1.31919    -2.12851     0.00396     0.00513    -0.03768
  in kB      -4.50198    -4.08694    -6.59423     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   -.448E-06 0.107E-06 -.167E-05
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   -.777E-07 -.638E-06 0.140E-05
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   0.242E-06 0.139E-06 0.153E-05
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.467E+01   -.526E-07 0.393E-06 -.188E-05
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   0.895E-07 0.229E-06 -.935E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   0.962E-07 -.235E-06 0.911E-06
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   0.673E-07 0.186E-06 0.817E-06
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   0.837E-07 -.192E-06 -.895E-06
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   -.350E-06 0.348E-06 -.248E-05
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   -.463E-06 -.134E-06 0.253E-05
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   -.171E-07 0.772E-06 0.245E-05
   0.128E+02 0.390E+02 0.330E+03   -.206E+02 -.500E+02 -.348E+03   0.774E+01 0.110E+02 0.176E+02   -.334E-06 -.909E-06 -.230E-05
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.184E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.184E-01 0.280E-01   -.116E-05 0.659E-07 -.535E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105917      0.098128     -0.318250
      0.30600      0.32863      0.72962         0.104072     -0.098994      0.323812
      2.30637      1.72224      0.72934         0.107283      0.103183      0.321957
      0.30556      2.48293     29.52288         0.105141     -0.100101     -0.314798
      2.61130      4.30467     28.53534        -0.119048     -0.168472      0.378139
      0.61257      4.21063      1.71905        -0.128805      0.166844     -0.391067
      2.61224      2.14992      1.71825        -0.127358     -0.167941     -0.385194
      0.60995      2.05639     28.53308        -0.117070      0.165496      0.388555
      0.83485      3.83389     29.60436         0.020832     -0.027060      0.157700
      2.83576      0.37109      0.64941         0.012096      0.027939     -0.161797
      0.83513      1.67963      0.64805         0.017132     -0.028335     -0.157339
      2.83535      2.52539     29.60394         0.019807      0.029314      0.158283
 -----------------------------------------------------------------------------------
    total drift:                                0.000180      0.000001     -0.000074


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95529109 eV

  energy  without entropy=      -82.95529109  energy(sigma->0) =      -82.95529109
  enthalpy is  TOTEN    =       -82.95496831 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1176: real time    0.1180


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


     LOOP+:  cpu time  128.7483: real time  129.6157
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   142055. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      40021. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      46156. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      132.580
                            User time (sec):      131.275
                          System time (sec):        1.306
                         Elapsed time (sec):      133.562
  
                   Maximum memory used (kb):      196432.
                   Average memory used (kb):           0.
  
                          Minor page faults:        82737
                          Major page faults:            0
                 Voluntary context switches:         1620
