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


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


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

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

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


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


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


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


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


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


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


The dynamic configuration has the point symmetry C_1 .


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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     52 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.100000  0.000000  0.000000      2.000000
  0.200000  0.000000  0.000000      2.000000
  0.300000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.100000  0.000000      2.000000
  0.100000  0.100000  0.000000      2.000000
  0.200000  0.100000  0.000000      2.000000
  0.300000  0.100000  0.000000      2.000000
  0.400000  0.100000  0.000000      2.000000
  0.500000  0.100000  0.000000      2.000000
 -0.400000  0.100000  0.000000      2.000000
 -0.300000  0.100000  0.000000      2.000000
 -0.200000  0.100000  0.000000      2.000000
 -0.100000  0.100000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.100000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      2.000000
  0.300000  0.200000  0.000000      2.000000
  0.400000  0.200000  0.000000      2.000000
  0.500000  0.200000  0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
 -0.300000  0.200000  0.000000      2.000000
 -0.200000  0.200000  0.000000      2.000000
 -0.100000  0.200000  0.000000      2.000000
  0.000000  0.300000  0.000000      2.000000
  0.100000  0.300000  0.000000      2.000000
  0.200000  0.300000  0.000000      2.000000
  0.300000  0.300000  0.000000      2.000000
  0.400000  0.300000  0.000000      2.000000
  0.500000  0.300000  0.000000      2.000000
 -0.400000  0.300000  0.000000      2.000000
 -0.300000  0.300000  0.000000      2.000000
 -0.200000  0.300000  0.000000      2.000000
 -0.100000  0.300000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.100000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
  0.300000  0.400000  0.000000      2.000000
  0.400000  0.400000  0.000000      2.000000
  0.500000  0.400000  0.000000      2.000000
 -0.400000  0.400000  0.000000      2.000000
 -0.300000  0.400000  0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
 -0.100000  0.400000  0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.100000  0.500000  0.000000      2.000000
  0.200000  0.500000  0.000000      2.000000
  0.300000  0.500000  0.000000      2.000000
  0.400000  0.500000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.024993  0.000000  0.000000      2.000000
  0.049986  0.000000  0.000000      2.000000
  0.074979  0.000000  0.000000      2.000000
  0.099973  0.000000  0.000000      2.000000
  0.124966  0.000000  0.000000      1.000000
  0.000000  0.023210  0.000000      2.000000
  0.024993  0.023210  0.000000      2.000000
  0.049986  0.023210  0.000000      2.000000
  0.074979  0.023210  0.000000      2.000000
  0.099973  0.023210  0.000000      2.000000
  0.124966  0.023210  0.000000      2.000000
 -0.099973  0.023210  0.000000      2.000000
 -0.074979  0.023210  0.000000      2.000000
 -0.049986  0.023210  0.000000      2.000000
 -0.024993  0.023210  0.000000      2.000000
  0.000000  0.046420  0.000000      2.000000
  0.024993  0.046420  0.000000      2.000000
  0.049986  0.046420  0.000000      2.000000
  0.074979  0.046420  0.000000      2.000000
  0.099973  0.046420  0.000000      2.000000
  0.124966  0.046420  0.000000      2.000000
 -0.099973  0.046420  0.000000      2.000000
 -0.074979  0.046420  0.000000      2.000000
 -0.049986  0.046420  0.000000      2.000000
 -0.024993  0.046420  0.000000      2.000000
  0.000000  0.069631  0.000000      2.000000
  0.024993  0.069631  0.000000      2.000000
  0.049986  0.069631  0.000000      2.000000
  0.074979  0.069631  0.000000      2.000000
  0.099973  0.069631  0.000000      2.000000
  0.124966  0.069631  0.000000      2.000000
 -0.099973  0.069631  0.000000      2.000000
 -0.074979  0.069631  0.000000      2.000000
 -0.049986  0.069631  0.000000      2.000000
 -0.024993  0.069631  0.000000      2.000000
  0.000000  0.092841  0.000000      2.000000
  0.024993  0.092841  0.000000      2.000000
  0.049986  0.092841  0.000000      2.000000
  0.074979  0.092841  0.000000      2.000000
  0.099973  0.092841  0.000000      2.000000
  0.124966  0.092841  0.000000      2.000000
 -0.099973  0.092841  0.000000      2.000000
 -0.074979  0.092841  0.000000      2.000000
 -0.049986  0.092841  0.000000      2.000000
 -0.024993  0.092841  0.000000      2.000000
  0.000000  0.116051  0.000000      1.000000
  0.024993  0.116051  0.000000      2.000000
  0.049986  0.116051  0.000000      2.000000
  0.074979  0.116051  0.000000      2.000000
  0.099973  0.116051  0.000000      2.000000
  0.124966  0.116051  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     52   k-points in BZ     NKDIM =     52   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       0.010
   0.02499316  0.00000000  0.00000000       0.020
   0.04998632  0.00000000  0.00000000       0.020
   0.07497948  0.00000000  0.00000000       0.020
   0.09997264  0.00000000  0.00000000       0.020
   0.12496580  0.00000000  0.00000000       0.010
   0.00000000  0.02321020  0.00000000       0.020
   0.02499316  0.02321020  0.00000000       0.020
   0.04998632  0.02321020  0.00000000       0.020
   0.07497948  0.02321020  0.00000000       0.020
   0.09997264  0.02321020  0.00000000       0.020
   0.12496580  0.02321020  0.00000000       0.020
  -0.09997264  0.02321020  0.00000000       0.020
  -0.07497948  0.02321020  0.00000000       0.020
  -0.04998632  0.02321020  0.00000000       0.020
  -0.02499316  0.02321020  0.00000000       0.020
   0.00000000  0.04642040  0.00000000       0.020
   0.02499316  0.04642040  0.00000000       0.020
   0.04998632  0.04642040  0.00000000       0.020
   0.07497948  0.04642040  0.00000000       0.020
   0.09997264  0.04642040  0.00000000       0.020
   0.12496580  0.04642040  0.00000000       0.020
  -0.09997264  0.04642040  0.00000000       0.020
  -0.07497948  0.04642040  0.00000000       0.020
  -0.04998632  0.04642040  0.00000000       0.020
  -0.02499316  0.04642040  0.00000000       0.020
   0.00000000  0.06963060  0.00000000       0.020
   0.02499316  0.06963060  0.00000000       0.020
   0.04998632  0.06963060  0.00000000       0.020
   0.07497948  0.06963060  0.00000000       0.020
   0.09997264  0.06963060  0.00000000       0.020
   0.12496580  0.06963060  0.00000000       0.020
  -0.09997264  0.06963060  0.00000000       0.020
  -0.07497948  0.06963060  0.00000000       0.020
  -0.04998632  0.06963060  0.00000000       0.020
  -0.02499316  0.06963060  0.00000000       0.020
   0.00000000  0.09284080  0.00000000       0.020
   0.02499316  0.09284080  0.00000000       0.020
   0.04998632  0.09284080  0.00000000       0.020
   0.07497948  0.09284080  0.00000000       0.020
   0.09997264  0.09284080  0.00000000       0.020
   0.12496580  0.09284080  0.00000000       0.020
  -0.09997264  0.09284080  0.00000000       0.020
  -0.07497948  0.09284080  0.00000000       0.020
  -0.04998632  0.09284080  0.00000000       0.020
  -0.02499316  0.09284080  0.00000000       0.020
   0.00000000  0.11605100  0.00000000       0.010
   0.02499316  0.11605100  0.00000000       0.020
   0.04998632  0.11605100  0.00000000       0.020
   0.07497948  0.11605100  0.00000000       0.020
   0.09997264  0.11605100  0.00000000       0.020
   0.12496580  0.11605100  0.00000000       0.010
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.010
   0.10000000  0.00000000  0.00000000       0.020
   0.20000000  0.00000000  0.00000000       0.020
   0.30000000  0.00000000  0.00000000       0.020
   0.40000000  0.00000000  0.00000000       0.020
   0.50000000  0.00000000  0.00000000       0.010
   0.00000000  0.10000000  0.00000000       0.020
   0.10000000  0.10000000  0.00000000       0.020
   0.20000000  0.10000000  0.00000000       0.020
   0.30000000  0.10000000  0.00000000       0.020
   0.40000000  0.10000000  0.00000000       0.020
   0.50000000  0.10000000  0.00000000       0.020
  -0.40000000  0.10000000  0.00000000       0.020
  -0.30000000  0.10000000  0.00000000       0.020
  -0.20000000  0.10000000  0.00000000       0.020
  -0.10000000  0.10000000  0.00000000       0.020
   0.00000000  0.20000000  0.00000000       0.020
   0.10000000  0.20000000  0.00000000       0.020
   0.20000000  0.20000000  0.00000000       0.020
   0.30000000  0.20000000  0.00000000       0.020
   0.40000000  0.20000000  0.00000000       0.020
   0.50000000  0.20000000  0.00000000       0.020
  -0.40000000  0.20000000  0.00000000       0.020
  -0.30000000  0.20000000  0.00000000       0.020
  -0.20000000  0.20000000  0.00000000       0.020
  -0.10000000  0.20000000  0.00000000       0.020
   0.00000000  0.30000000  0.00000000       0.020
   0.10000000  0.30000000  0.00000000       0.020
   0.20000000  0.30000000  0.00000000       0.020
   0.30000000  0.30000000  0.00000000       0.020
   0.40000000  0.30000000  0.00000000       0.020
   0.50000000  0.30000000  0.00000000       0.020
  -0.40000000  0.30000000  0.00000000       0.020
  -0.30000000  0.30000000  0.00000000       0.020
  -0.20000000  0.30000000  0.00000000       0.020
  -0.10000000  0.30000000  0.00000000       0.020
   0.00000000  0.40000000  0.00000000       0.020
   0.10000000  0.40000000  0.00000000       0.020
   0.20000000  0.40000000  0.00000000       0.020
   0.30000000  0.40000000  0.00000000       0.020
   0.40000000  0.40000000  0.00000000       0.020
   0.50000000  0.40000000  0.00000000       0.020
  -0.40000000  0.40000000  0.00000000       0.020
  -0.30000000  0.40000000  0.00000000       0.020
  -0.20000000  0.40000000  0.00000000       0.020
  -0.10000000  0.40000000  0.00000000       0.020
   0.00000000  0.50000000  0.00000000       0.010
   0.10000000  0.50000000  0.00000000       0.020
   0.20000000  0.50000000  0.00000000       0.020
   0.30000000  0.50000000  0.00000000       0.020
   0.40000000  0.50000000  0.00000000       0.020
   0.50000000  0.50000000  0.00000000       0.010
 
 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 :   0.1000 0.0000 0.0000  plane waves:   26541
 k-point  3 :   0.2000 0.0000 0.0000  plane waves:   26519
 k-point  4 :   0.3000 0.0000 0.0000  plane waves:   26540
 k-point  5 :   0.4000 0.0000 0.0000  plane waves:   26512
 k-point  6 :   0.5000 0.0000 0.0000  plane waves:   26462
 k-point  7 :   0.0000 0.1000 0.0000  plane waves:   26550
 k-point  8 :   0.1000 0.1000 0.0000  plane waves:   26558
 k-point  9 :   0.2000 0.1000 0.0000  plane waves:   26542
 k-point 10 :   0.3000 0.1000 0.0000  plane waves:   26527
 k-point 11 :   0.4000 0.1000 0.0000  plane waves:   26523
 k-point 12 :   0.5000 0.1000 0.0000  plane waves:   26500
 k-point 13 :  -0.4000 0.1000 0.0000  plane waves:   26523
 k-point 14 :  -0.3000 0.1000 0.0000  plane waves:   26527
 k-point 15 :  -0.2000 0.1000 0.0000  plane waves:   26542
 k-point 16 :  -0.1000 0.1000 0.0000  plane waves:   26558
 k-point 17 :   0.0000 0.2000 0.0000  plane waves:   26628
 k-point 18 :   0.1000 0.2000 0.0000  plane waves:   26587
 k-point 19 :   0.2000 0.2000 0.0000  plane waves:   26559
 k-point 20 :   0.3000 0.2000 0.0000  plane waves:   26572
 k-point 21 :   0.4000 0.2000 0.0000  plane waves:   26536
 k-point 22 :   0.5000 0.2000 0.0000  plane waves:   26530
 k-point 23 :  -0.4000 0.2000 0.0000  plane waves:   26536
 k-point 24 :  -0.3000 0.2000 0.0000  plane waves:   26572
 k-point 25 :  -0.2000 0.2000 0.0000  plane waves:   26559
 k-point 26 :  -0.1000 0.2000 0.0000  plane waves:   26587
 k-point 27 :   0.0000 0.3000 0.0000  plane waves:   26612
 k-point 28 :   0.1000 0.3000 0.0000  plane waves:   26570
 k-point 29 :   0.2000 0.3000 0.0000  plane waves:   26561
 k-point 30 :   0.3000 0.3000 0.0000  plane waves:   26566
 k-point 31 :   0.4000 0.3000 0.0000  plane waves:   26617
 k-point 32 :   0.5000 0.3000 0.0000  plane waves:   26620
 k-point 33 :  -0.4000 0.3000 0.0000  plane waves:   26617
 k-point 34 :  -0.3000 0.3000 0.0000  plane waves:   26566
 k-point 35 :  -0.2000 0.3000 0.0000  plane waves:   26561
 k-point 36 :  -0.1000 0.3000 0.0000  plane waves:   26570
 k-point 37 :   0.0000 0.4000 0.0000  plane waves:   26572
 k-point 38 :   0.1000 0.4000 0.0000  plane waves:   26560
 k-point 39 :   0.2000 0.4000 0.0000  plane waves:   26589
 k-point 40 :   0.3000 0.4000 0.0000  plane waves:   26599
 k-point 41 :   0.4000 0.4000 0.0000  plane waves:   26638
 k-point 42 :   0.5000 0.4000 0.0000  plane waves:   26686
 k-point 43 :  -0.4000 0.4000 0.0000  plane waves:   26638
 k-point 44 :  -0.3000 0.4000 0.0000  plane waves:   26599
 k-point 45 :  -0.2000 0.4000 0.0000  plane waves:   26589
 k-point 46 :  -0.1000 0.4000 0.0000  plane waves:   26560
 k-point 47 :   0.0000 0.5000 0.0000  plane waves:   26532
 k-point 48 :   0.1000 0.5000 0.0000  plane waves:   26558
 k-point 49 :   0.2000 0.5000 0.0000  plane waves:   26568
 k-point 50 :   0.3000 0.5000 0.0000  plane waves:   26584
 k-point 51 :   0.4000 0.5000 0.0000  plane waves:   26664
 k-point 52 :   0.5000 0.5000 0.0000  plane waves:   26668

 maximum and minimum number of plane-waves per node :      3367     3278

 maximum number of plane-waves:     26686
 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   128913. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      33967. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      39067. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ =139
  (NGX  = 80   NGY  = 80   NGZ  =560)
  gives a total of  50179 points

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


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


 Maximum index for augmentation-charges          748 (set IRDMAX)


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


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

    FEWALD:  cpu time    0.0026: real time    0.0026


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


    POTLOK:  cpu time    0.1297: real time    0.1386
    SETDIJ:  cpu time    0.0009: real time    0.0011
     EDDAV:  cpu time    3.1274: real time    3.1385
       DOS:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    3.2592: real time    3.2794

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.4402360E+03  (-0.1703987E+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 =        -0.00020615
  eigenvalues    EBANDS =      -117.76265332
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       440.23601511 eV

  energy without entropy =      440.23622125  energy(sigma->0) =      440.23611818


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




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


     EDDAV:  cpu time    4.4761: real time    4.4891
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    4.4765: real time    4.4895

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) :-0.4399792E+03  (-0.4240168E+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 =      -557.74207282
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         0.25680176 eV

  energy without entropy =        0.25680176  energy(sigma->0) =        0.25680176


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




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


     EDDAV:  cpu time    3.3593: real time    3.3691
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    3.3597: real time    3.3695

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.8341203E+02  (-0.8318348E+02)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -641.15410479
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.15523021 eV

  energy without entropy =      -83.15523021  energy(sigma->0) =      -83.15523021


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




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


     EDDAV:  cpu time    4.0378: real time    4.0494
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    4.0381: real time    4.0497

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) :-0.3098384E+01  (-0.3088353E+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 =      -644.25248911
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.25361453 eV

  energy without entropy =      -86.25361453  energy(sigma->0) =      -86.25361453


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




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


     EDDAV:  cpu time    4.1871: real time    4.1984
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1735: real time    0.1741
    MIXING:  cpu time    0.0061: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    4.3671: real time    4.3795

 eigenvalue-minimisations  :  4424
 total energy-change (2. order) :-0.6185814E-01  (-0.6174662E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5582672 magnetization 

 Broyden mixing:
  rms(total) = 0.14706E+01    rms(broyden)= 0.14706E+01
  rms(prec ) = 0.15082E+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 =      -644.31434726
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31547268 eV

  energy without entropy =      -86.31547268  energy(sigma->0) =      -86.31547268


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




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


    POTLOK:  cpu time    0.1122: real time    0.1126
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    4.0085: real time    4.0214
       DOS:  cpu time    0.0004: real time    0.0003
    CHARGE:  cpu time    0.1711: real time    0.1716
    MIXING:  cpu time    0.0057: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    4.2988: real time    4.3129

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) : 0.3371737E+01  (-0.6247491E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4291185 magnetization 

 Broyden mixing:
  rms(total) = 0.77760E+00    rms(broyden)= 0.77760E+00
  rms(prec ) = 0.79326E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6528
  1.6528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.09098480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21720789
  PAW double counting   =      1984.94506906    -1992.80505649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.40293739
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94373525 eV

  energy without entropy =      -82.94373525  energy(sigma->0) =      -82.94373525


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




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


    POTLOK:  cpu time    0.1074: real time    0.1080
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    3.8078: real time    3.8194
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1710: real time    0.1715
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    4.0950: real time    4.1077

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) : 0.7985400E+00  (-0.1523254E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3943708 magnetization 

 Broyden mixing:
  rms(total) = 0.30449E+00    rms(broyden)= 0.30449E+00
  rms(prec ) = 0.30942E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8105
  1.2227  2.3984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.44511323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22082385
  PAW double counting   =      2900.37696551    -2908.78873384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.70210403
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14519526 eV

  energy without entropy =      -82.14519526  energy(sigma->0) =      -82.14519526


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




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


    POTLOK:  cpu time    0.1078: real time    0.1084
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    3.9478: real time    3.9583
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1727: real time    0.1731
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    4.2372: real time    4.2487

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) : 0.7805627E-01  (-0.2327180E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3959046 magnetization 

 Broyden mixing:
  rms(total) = 0.76858E-01    rms(broyden)= 0.76858E-01
  rms(prec ) = 0.80729E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7408
  1.1672  2.3233  1.7319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.84248839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96200175
  PAW double counting   =      3466.73643577    -3475.32823261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.78782200
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06713899 eV

  energy without entropy =      -82.06713899  energy(sigma->0) =      -82.06713899


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




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


    POTLOK:  cpu time    0.1086: real time    0.1091
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    3.8203: real time    3.8311
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1704: real time    0.1708
    MIXING:  cpu time    0.0056: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    4.1069: real time    4.1187

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) : 0.1066402E-01  (-0.3162156E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3941904 magnetization 

 Broyden mixing:
  rms(total) = 0.20395E-01    rms(broyden)= 0.20395E-01
  rms(prec ) = 0.26344E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6593
  2.4717  1.1095  1.1095  1.9465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.44028151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95127971
  PAW double counting   =      3508.62530457    -3517.18594111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.19980311
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05647497 eV

  energy without entropy =      -82.05647497  energy(sigma->0) =      -82.05647497


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




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


    POTLOK:  cpu time    0.1083: real time    0.1089
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    3.9406: real time    3.9517
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1703: real time    0.1707
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    4.2272: real time    4.2392

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.3866899E-02  (-0.2754389E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3938324 magnetization 

 Broyden mixing:
  rms(total) = 0.11245E-01    rms(broyden)= 0.11245E-01
  rms(prec ) = 0.17259E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6843
  2.3158  2.3158  1.0446  1.3725  1.3725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.46560233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99358049
  PAW double counting   =      3533.58631775    -3542.14334336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.21652710
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05260807 eV

  energy without entropy =      -82.05260807  energy(sigma->0) =      -82.05260807


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




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


    POTLOK:  cpu time    0.1110: real time    0.1118
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    3.7821: real time    3.7920
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1723: real time    0.1733
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    4.0747: real time    4.0864

 eigenvalue-minimisations  :  3764
 total energy-change (2. order) : 0.1968683E-02  (-0.3555492E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942949 magnetization 

 Broyden mixing:
  rms(total) = 0.87109E-02    rms(broyden)= 0.87108E-02
  rms(prec ) = 0.12130E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7574
  3.1247  2.5529  1.7176  1.0445  1.0523  1.0523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.39527155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01894855
  PAW double counting   =      3520.30692250    -3528.85816180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.31604358
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05063939 eV

  energy without entropy =      -82.05063939  energy(sigma->0) =      -82.05063939


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




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


    POTLOK:  cpu time    0.1088: real time    0.1094
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    3.6728: real time    3.6830
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1706: real time    0.1713
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    3.9606: real time    3.9720

 eigenvalue-minimisations  :  3728
 total energy-change (2. order) : 0.2571925E-03  (-0.1785325E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3929089 magnetization 

 Broyden mixing:
  rms(total) = 0.44263E-02    rms(broyden)= 0.44262E-02
  rms(prec ) = 0.64954E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9385
  3.8926  2.6882  1.8902  1.8902  0.9509  1.1286  1.1286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.31684428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06080265
  PAW double counting   =      3524.47182902    -3533.02246288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.43667318
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05038219 eV

  energy without entropy =      -82.05038219  energy(sigma->0) =      -82.05038219


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




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


    POTLOK:  cpu time    0.1116: real time    0.1121
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    3.5337: real time    3.5437
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1721: real time    0.1725
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.8253: real time    3.8363

 eigenvalue-minimisations  :  3516
 total energy-change (2. order) :-0.1438013E-02  (-0.5728408E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926348 magnetization 

 Broyden mixing:
  rms(total) = 0.32925E-02    rms(broyden)= 0.32925E-02
  rms(prec ) = 0.40663E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0402
  5.3873  2.4526  2.4526  1.7165  0.9376  1.1608  1.1071  1.1071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.32807089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06483090
  PAW double counting   =      3520.18255556    -3528.73017932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.43392295
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05182021 eV

  energy without entropy =      -82.05182021  energy(sigma->0) =      -82.05182021


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




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


    POTLOK:  cpu time    0.1098: real time    0.1103
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    3.6313: real time    3.6422
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.2267: real time    0.2273
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    3.9767: real time    3.9887

 eigenvalue-minimisations  :  3644
 total energy-change (2. order) :-0.7066712E-03  (-0.1620473E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926879 magnetization 

 Broyden mixing:
  rms(total) = 0.14927E-02    rms(broyden)= 0.14927E-02
  rms(prec ) = 0.20122E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2215
  6.5608  3.0323  2.3522  2.1916  1.4985  1.1575  1.1575  0.9548  1.0887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.25107044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.07043707
  PAW double counting   =      3520.60168914    -3529.15056597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.51598316
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05252688 eV

  energy without entropy =      -82.05252688  energy(sigma->0) =      -82.05252688


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




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


    POTLOK:  cpu time    0.1086: real time    0.1091
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    3.4293: real time    3.4395
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1725: real time    0.1729
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7197: real time    3.7309

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.8594430E-03  (-0.1044268E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927276 magnetization 

 Broyden mixing:
  rms(total) = 0.86846E-03    rms(broyden)= 0.86846E-03
  rms(prec ) = 0.10642E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2273
  7.2014  3.3674  2.5037  2.0534  1.7047  1.1497  1.1497  1.2138  0.9539  0.9749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.27722347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06725476
  PAW double counting   =      3520.33099923    -3528.88046395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.48691937
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05338632 eV

  energy without entropy =      -82.05338632  energy(sigma->0) =      -82.05338632


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




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


    POTLOK:  cpu time    0.1091: real time    0.1097
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    3.4961: real time    3.5063
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1702: real time    0.1706
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7834: real time    3.7947

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.3590259E-03  (-0.2244217E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926830 magnetization 

 Broyden mixing:
  rms(total) = 0.65104E-03    rms(broyden)= 0.65104E-03
  rms(prec ) = 0.76451E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3924
  7.8303  4.3192  2.6029  2.6029  2.0563  1.5924  1.1515  1.1515  1.0865  1.0039
  0.9188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.54807936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06813263
  PAW double counting   =      3520.79769734    -3529.34719888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.21726357
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05374535 eV

  energy without entropy =      -82.05374535  energy(sigma->0) =      -82.05374535


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




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


    POTLOK:  cpu time    0.1068: real time    0.1074
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    3.2631: real time    3.2730
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1706: real time    0.1710
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    3.5495: real time    3.5603

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.3485382E-03  (-0.6523391E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926169 magnetization 

 Broyden mixing:
  rms(total) = 0.47406E-03    rms(broyden)= 0.47406E-03
  rms(prec ) = 0.51022E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3868
  7.9037  5.0242  2.7915  2.5559  1.8170  1.6168  1.6168  1.1636  1.1636  1.0230
  1.0230  0.9420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.69207570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06784142
  PAW double counting   =      3520.80533192    -3529.35406862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.07408939
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05409388 eV

  energy without entropy =      -82.05409388  energy(sigma->0) =      -82.05409388


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




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


    POTLOK:  cpu time    0.1087: real time    0.1094
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    3.6182: real time    3.6289
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1705: real time    0.1709
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.9075: real time    3.9193

 eigenvalue-minimisations  :  3676
 total energy-change (2. order) :-0.5365849E-04  (-0.6449104E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926625 magnetization 

 Broyden mixing:
  rms(total) = 0.14395E-03    rms(broyden)= 0.14394E-03
  rms(prec ) = 0.18507E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3858
  8.1810  5.2598  2.9138  2.6058  2.0875  2.0875  1.3793  1.1905  1.1905  1.1281
  0.9639  0.9639  1.0639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.75461954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06764927
  PAW double counting   =      3520.72392573    -3529.27291152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.01115796
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05414754 eV

  energy without entropy =      -82.05414754  energy(sigma->0) =      -82.05414754


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




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


    POTLOK:  cpu time    0.1087: real time    0.1092
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    3.2886: real time    3.2988
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1706: real time    0.1710
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.5770: real time    3.5881

 eigenvalue-minimisations  :  3244
 total energy-change (2. order) :-0.4552039E-04  (-0.3889309E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926543 magnetization 

 Broyden mixing:
  rms(total) = 0.73514E-04    rms(broyden)= 0.73514E-04
  rms(prec ) = 0.10159E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3706
  8.0421  5.8656  3.0244  2.6453  2.5721  1.8865  1.5789  1.1953  1.1953  0.9417
  1.0356  1.0356  1.0849  1.0849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.77011245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06725004
  PAW double counting   =      3520.68734185    -3529.23633414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.99530485
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05419306 eV

  energy without entropy =      -82.05419306  energy(sigma->0) =      -82.05419306


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




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


    POTLOK:  cpu time    0.1087: real time    0.1093
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    3.3083: real time    3.3172
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1703: real time    0.1707
    MIXING:  cpu time    0.0092: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.5991: real time    3.6089

 eigenvalue-minimisations  :  3260
 total energy-change (2. order) :-0.1716816E-04  (-0.8315117E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926539 magnetization 

 Broyden mixing:
  rms(total) = 0.49262E-04    rms(broyden)= 0.49262E-04
  rms(prec ) = 0.67457E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4059
  8.1284  6.2729  3.6941  2.8187  2.4140  1.9172  1.9172  1.2481  1.2481  1.1864
  1.1864  1.1929  0.9545  0.9545  0.9559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.79769118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734751
  PAW double counting   =      3520.69027823    -3529.23932809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.96778319
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05421023 eV

  energy without entropy =      -82.05421023  energy(sigma->0) =      -82.05421023


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




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


    POTLOK:  cpu time    0.1085: real time    0.1092
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    3.1354: real time    3.1439
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1706: real time    0.1710
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.4242: real time    3.4339

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1229078E-04  (-0.5412315E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926520 magnetization 

 Broyden mixing:
  rms(total) = 0.28192E-04    rms(broyden)= 0.28192E-04
  rms(prec ) = 0.36848E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4549
  8.0862  7.0136  4.3819  2.8578  2.4924  2.3898  1.8725  1.5727  1.2100  1.2100
  1.1437  1.1437  1.0122  1.0122  0.9483  0.9315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.81976024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06733327
  PAW double counting   =      3520.66490579    -3529.21392182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94574601
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422252 eV

  energy without entropy =      -82.05422252  energy(sigma->0) =      -82.05422252


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




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


    POTLOK:  cpu time    0.1094: real time    0.1100
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    3.0831: real time    3.0920
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1711: real time    0.1715
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.3747: real time    3.3846

 eigenvalue-minimisations  :  2876
 total energy-change (2. order) :-0.4412061E-05  (-0.7289088E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926485 magnetization 

 Broyden mixing:
  rms(total) = 0.29139E-04    rms(broyden)= 0.29139E-04
  rms(prec ) = 0.32221E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5167
  7.8344  7.8344  4.8133  3.0598  2.5188  2.5188  2.2246  1.8484  1.5471  1.1920
  1.1920  1.1728  1.1728  0.9724  0.9724  0.9787  0.9314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83067846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06735063
  PAW double counting   =      3520.70586898    -3529.25486062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93487395
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422693 eV

  energy without entropy =      -82.05422693  energy(sigma->0) =      -82.05422693


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




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


    POTLOK:  cpu time    0.1095: real time    0.1100
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    2.9340: real time    2.9421
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1705: real time    0.1711
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.2246: real time    3.2338

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.2621887E-05  (-0.3668278E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926521 magnetization 

 Broyden mixing:
  rms(total) = 0.11286E-04    rms(broyden)= 0.11286E-04
  rms(prec ) = 0.12355E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5106
  8.1547  8.1547  5.3010  3.4100  2.6940  2.5359  2.0938  1.9234  1.5107  1.1975
  1.1975  1.1664  1.1664  0.9771  0.9771  0.9730  0.8783  0.8783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83869132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736562
  PAW double counting   =      3520.69692890    -3529.24593517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92686408
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422956 eV

  energy without entropy =      -82.05422956  energy(sigma->0) =      -82.05422956


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




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


    POTLOK:  cpu time    0.1096: real time    0.1101
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    2.9755: real time    2.9842
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1701: real time    0.1705
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.2649: real time    3.2746

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4256640E-06  (-0.4159097E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926509 magnetization 

 Broyden mixing:
  rms(total) = 0.71833E-05    rms(broyden)= 0.71832E-05
  rms(prec ) = 0.77988E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5379
  8.5130  8.5130  5.5922  3.8118  2.8047  2.4169  2.2640  1.9076  1.5806  1.3134
  1.3134  1.1633  1.1633  1.0756  0.9696  0.9696  1.0080  0.9476  0.8925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83979811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736607
  PAW double counting   =      3520.69707366    -3529.24607850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92575959
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422998 eV

  energy without entropy =      -82.05422998  energy(sigma->0) =      -82.05422998


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




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


    POTLOK:  cpu time    0.1100: real time    0.1105
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    2.7867: real time    2.7950
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1702: real time    0.1707
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.0771: real time    3.0864

 eigenvalue-minimisations  :  2460
 total energy-change (2. order) :-0.2941892E-06  (-0.2029172E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926507 magnetization 

 Broyden mixing:
  rms(total) = 0.35047E-05    rms(broyden)= 0.35047E-05
  rms(prec ) = 0.37769E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5362
  9.1879  8.2446  5.7675  4.0100  2.7937  2.5486  2.4680  1.9157  1.9157  1.3516
  1.1767  1.1767  1.2113  1.2113  0.9799  0.9799  1.0406  0.9507  0.8969  0.8969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84012417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736811
  PAW double counting   =      3520.69780722    -3529.24681150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92543642
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423028 eV

  energy without entropy =      -82.05423028  energy(sigma->0) =      -82.05423028


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




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


    POTLOK:  cpu time    0.1104: real time    0.1109
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    2.9054: real time    2.9138
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1701: real time    0.1705
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.1960: real time    3.2053

 eigenvalue-minimisations  :  2668
 total energy-change (2. order) :-0.1092726E-06  (-0.1001028E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926504 magnetization 

 Broyden mixing:
  rms(total) = 0.17322E-05    rms(broyden)= 0.17321E-05
  rms(prec ) = 0.18073E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5147
  9.3536  8.2343  5.8230  4.0971  2.9296  2.5934  2.3410  2.3410  1.8084  1.4545
  1.2282  1.2282  1.1658  1.1658  1.1498  1.1498  1.0148  0.9629  0.9629  0.9027
  0.9027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83994342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736506
  PAW double counting   =      3520.69420096    -3529.24320426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92561522
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423039 eV

  energy without entropy =      -82.05423039  energy(sigma->0) =      -82.05423039


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




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


    POTLOK:  cpu time    0.1108: real time    0.1113
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    2.9514: real time    2.9605
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1708: real time    0.1712
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.2434: real time    3.2535

 eigenvalue-minimisations  :  2732
 total energy-change (2. order) :-0.2739898E-07  (-0.2123762E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926506 magnetization 

 Broyden mixing:
  rms(total) = 0.51063E-06    rms(broyden)= 0.51061E-06
  rms(prec ) = 0.55718E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5001
  9.3872  8.2884  5.8821  4.3308  3.0928  2.7978  2.5049  2.1582  1.7245  1.7245
  1.3398  1.3398  1.1625  1.1625  1.1730  1.1730  1.0978  0.9462  0.9462  0.9299
  0.9197  0.9197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83984333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736135
  PAW double counting   =      3520.69463448    -3529.24363779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92571161
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423041 eV

  energy without entropy =      -82.05423041  energy(sigma->0) =      -82.05423041


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




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


    POTLOK:  cpu time    0.1114: real time    0.1120
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    2.8441: real time    2.8518
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1751: real time    0.1759
    MIXING:  cpu time    0.0096: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    3.1430: real time    3.1520

 eigenvalue-minimisations  :  2508
 total energy-change (2. order) :-0.1044509E-07  (-0.6948371E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926506 magnetization 

 Broyden mixing:
  rms(total) = 0.49716E-06    rms(broyden)= 0.49715E-06
  rms(prec ) = 0.52001E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4499
  9.3991  8.2893  5.8929  4.3658  3.1733  2.7836  2.4925  1.9260  1.9260  1.8020
  1.3906  1.3906  1.2087  1.2087  1.1815  1.1815  1.1241  0.9595  0.9595  0.9668
  0.9668  0.9191  0.8387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83979609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736056
  PAW double counting   =      3520.69479634    -3529.24380018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92575755
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423042 eV

  energy without entropy =      -82.05423042  energy(sigma->0) =      -82.05423042


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




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


    POTLOK:  cpu time    0.1130: real time    0.1137
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    3.2373: real time    3.2462
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    3.3518: real time    3.3615

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.1823082E-08  (-0.8857715E-12)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83982146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736112
  PAW double counting   =      3520.69474810    -3529.24375213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92573254
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423043 eV

  energy without entropy =      -82.05423043  energy(sigma->0) =      -82.05423043


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




 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 :  -3.0781     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       1.3728      0.00000
     24       1.5921      0.00000
     25       1.9581      0.00000
     26       2.3832      0.00000
     27       2.4707      0.00000
     28       2.6970      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6478      2.00000
      2     -21.3312      2.00000
      3     -20.8213      2.00000
      4     -20.5961      2.00000
      5     -16.7950      2.00000
      6     -15.7917      2.00000
      7     -15.1870      2.00000
      8     -13.3351      2.00000
      9     -12.5804      2.00000
     10     -11.8954      2.00000
     11     -10.9726      2.00000
     12     -10.7796      2.00000
     13      -9.9670      2.00000
     14      -9.4341      2.00000
     15      -8.6079      2.00000
     16      -7.7962      2.00000
     17      -5.0635      2.00000
     18      -4.1113      2.00000
     19      -3.8415      2.00000
     20      -3.2277      2.00000
     21       0.5403      0.00000
     22       0.6329      0.00000
     23       1.4658      0.00000
     24       1.6815      0.00000
     25       2.0459      0.00000
     26       2.4635      0.00000
     27       2.6750      0.00000
     28       2.9003      0.00000

 k-point     3 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4425      2.00000
      2     -21.6326      2.00000
      3     -21.1850      2.00000
      4     -20.5077      2.00000
      5     -16.3686      2.00000
      6     -15.8039      2.00000
      7     -15.7732      2.00000
      8     -13.0357      2.00000
      9     -12.4178      2.00000
     10     -11.1980      2.00000
     11     -10.8148      2.00000
     12     -10.1802      2.00000
     13     -10.1350      2.00000
     14      -9.7322      2.00000
     15      -8.9427      2.00000
     16      -8.0384      2.00000
     17      -4.9437      2.00000
     18      -4.3405      2.00000
     19      -4.1500      2.00000
     20      -3.4003      2.00000
     21       0.7299      0.00000
     22       0.8709      0.00000
     23       1.7451      0.00000
     24       1.9522      0.00000
     25       2.3111      0.00000
     26       2.7094      0.00000
     27       3.1010      0.00000
     28       3.2145      0.00000

 k-point     4 :       0.3000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1021      2.00000
      2     -22.5032      2.00000
      3     -20.9613      2.00000
      4     -20.4063      2.00000
      5     -16.9271      2.00000
      6     -16.4497      2.00000
      7     -14.5920      2.00000
      8     -12.6603      2.00000
      9     -12.1852      2.00000
     10     -10.7737      2.00000
     11     -10.6205      2.00000
     12     -10.4680      2.00000
     13      -9.8281      2.00000
     14      -9.5225      2.00000
     15      -9.3223      2.00000
     16      -8.3380      2.00000
     17      -4.7392      2.00000
     18      -4.7090      2.00000
     19      -4.5445      2.00000
     20      -3.6522      2.00000
     21       1.0748      0.00000
     22       1.2845      0.00000
     23       2.2117      0.00000
     24       2.4064      0.00000
     25       2.7597      0.00000
     26       3.0927      0.00000
     27       3.3632      0.00000
     28       3.5048      0.00000

 k-point     5 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6300      2.00000
      2     -23.3166      2.00000
      3     -20.6997      2.00000
      4     -20.3699      2.00000
      5     -17.2729      2.00000
      6     -16.9821      2.00000
      7     -13.4375      2.00000
      8     -12.2049      2.00000
      9     -12.0443      2.00000
     10     -11.1379      2.00000
     11     -10.8627      2.00000
     12     -10.6186      2.00000
     13      -9.4248      2.00000
     14      -9.3437      2.00000
     15      -9.0672      2.00000
     16      -8.6943      2.00000
     17      -5.0272      2.00000
     18      -4.9023      2.00000
     19      -4.4784      2.00000
     20      -3.9312      2.00000
     21       1.5772      0.00000
     22       1.8766      0.00000
     23       2.8538      0.00000
     24       2.8660      0.00000
     25       3.0103      0.00000
     26       3.2216      0.00000
     27       3.3940      0.00000
     28       3.5123      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0320      2.00000
      2     -24.0311      2.00000
      3     -20.4741      2.00000
      4     -20.4726      2.00000
      5     -17.2908      2.00000
      6     -17.2877      2.00000
      7     -12.4807      2.00000
      8     -12.4779      2.00000
      9     -11.6824      2.00000
     10     -11.6809      2.00000
     11     -10.8676      2.00000
     12     -10.8664      2.00000
     13      -9.1139      2.00000
     14      -9.1123      2.00000
     15      -9.0015      2.00000
     16      -9.0002      2.00000
     17      -5.1003      2.00000
     18      -5.0955      2.00000
     19      -4.2062      2.00000
     20      -4.2034      2.00000
     21       2.1903      0.00000
     22       2.1907      0.00000
     23       2.6306      0.00000
     24       2.6323      0.00000
     25       3.1519      0.00000
     26       3.1522      0.00000
     27       3.7068      0.00000
     28       3.7069      0.00000

 k-point     7 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -25.6615      2.00000
      2     -21.8245      2.00000
      3     -20.3819      2.00000
      4     -20.2398      2.00000
      5     -17.2407      2.00000
      6     -15.9331      2.00000
      7     -14.4325      2.00000
      8     -13.4112      2.00000
      9     -12.8048      2.00000
     10     -12.4227      2.00000
     11     -10.9872      2.00000
     12     -10.7627      2.00000
     13      -9.8871      2.00000
     14      -9.2605      2.00000
     15      -8.6117      2.00000
     16      -7.6667      2.00000
     17      -5.1505      2.00000
     18      -4.0664      2.00000
     19      -3.7613      2.00000
     20      -3.2174      2.00000
     21       0.5293      0.00000
     22       0.6007      0.00000
     23       1.4512      0.00000
     24       1.6691      0.00000
     25       2.0168      0.00000
     26       2.4574      0.00000
     27       2.5314      0.00000
     28       2.5876      0.00000

 k-point     8 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -25.5929      2.00000
      2     -21.7693      2.00000
      3     -20.7762      2.00000
      4     -20.2232      2.00000
      5     -16.7771      2.00000
      6     -16.1884      2.00000
      7     -14.7356      2.00000
      8     -13.2456      2.00000
      9     -12.7386      2.00000
     10     -12.1144      2.00000
     11     -10.9539      2.00000
     12     -10.5152      2.00000
     13      -9.9326      2.00000
     14      -9.3752      2.00000
     15      -8.7207      2.00000
     16      -7.7600      2.00000
     17      -5.1195      2.00000
     18      -4.1310      2.00000
     19      -3.8759      2.00000
     20      -3.2812      2.00000
     21       0.5888      0.00000
     22       0.6763      0.00000
     23       1.5440      0.00000
     24       1.7588      0.00000
     25       2.1026      0.00000
     26       2.5370      0.00000
     27       2.6928      0.00000
     28       2.7646      0.00000

 k-point     9 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -25.3878      2.00000
      2     -21.6069      2.00000
      3     -21.5849      2.00000
      4     -20.1938      2.00000
      5     -16.6987      2.00000
      6     -15.7739      2.00000
      7     -15.3676      2.00000
      8     -12.9291      2.00000
      9     -12.5455      2.00000
     10     -11.4133      2.00000
     11     -10.8986      2.00000
     12     -10.0596      2.00000
     13      -9.9673      2.00000
     14      -9.6513      2.00000
     15      -8.9852      2.00000
     16      -8.0065      2.00000
     17      -5.0143      2.00000
     18      -4.3548      2.00000
     19      -4.1767      2.00000
     20      -3.4617      2.00000
     21       0.7813      0.00000
     22       0.9093      0.00000
     23       1.8229      0.00000
     24       2.0300      0.00000
     25       2.3621      0.00000
     26       2.7837      0.00000
     27       3.0687      0.00000
     28       3.1115      0.00000

 k-point    10 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -25.0478      2.00000
      2     -22.4533      2.00000
      3     -21.3485      2.00000
      4     -20.2160      2.00000
      5     -17.1259      2.00000
      6     -16.0496      2.00000
      7     -14.6289      2.00000
      8     -12.5489      2.00000
      9     -12.2604      2.00000
     10     -10.9937      2.00000
     11     -10.8265      2.00000
     12     -10.1553      2.00000
     13      -9.9143      2.00000
     14      -9.3247      2.00000
     15      -9.2943      2.00000
     16      -8.3259      2.00000
     17      -4.8248      2.00000
     18      -4.7149      2.00000
     19      -4.5640      2.00000
     20      -3.7228      2.00000
     21       1.1295      0.00000
     22       1.3146      0.00000
     23       2.2887      0.00000
     24       2.4842      0.00000
     25       2.8023      0.00000
     26       3.1143      0.00000
     27       3.3311      0.00000
     28       3.5132      0.00000

 k-point    11 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -24.5763      2.00000
      2     -23.2650      2.00000
      3     -21.0187      2.00000
      4     -20.3709      2.00000
      5     -17.2737      2.00000
      6     -16.6538      2.00000
      7     -13.5354      2.00000
      8     -12.1262      2.00000
      9     -12.0961      2.00000
     10     -11.1465      2.00000
     11     -11.0619      2.00000
     12     -10.3295      2.00000
     13      -9.4670      2.00000
     14      -9.3829      2.00000
     15      -8.9779      2.00000
     16      -8.6839      2.00000
     17      -5.0297      2.00000
     18      -4.9157      2.00000
     19      -4.5731      2.00000
     20      -4.0118      2.00000
     21       1.6336      0.00000
     22       1.8966      0.00000
     23       2.8121      0.00000
     24       2.9419      0.00000
     25       3.1063      0.00000
     26       3.3171      0.00000
     27       3.4206      0.00000
     28       3.4950      0.00000

 k-point    12 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -23.9792      2.00000
      2     -23.9783      2.00000
      3     -20.6662      2.00000
      4     -20.6650      2.00000
      5     -17.0941      2.00000
      6     -17.0914      2.00000
      7     -12.6355      2.00000
      8     -12.6331      2.00000
      9     -11.5825      2.00000
     10     -11.5810      2.00000
     11     -10.8029      2.00000
     12     -10.8017      2.00000
     13      -9.0826      2.00000
     14      -9.0812      2.00000
     15      -9.0309      2.00000
     16      -9.0296      2.00000
     17      -5.1068      2.00000
     18      -5.1023      2.00000
     19      -4.2978      2.00000
     20      -4.2951      2.00000
     21       2.2414      0.00000
     22       2.2418      0.00000
     23       2.6372      0.00000
     24       2.6389      0.00000
     25       3.2020      0.00000
     26       3.2026      0.00000
     27       3.7800      0.00000
     28       3.7801      0.00000

 k-point    13 :      -0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -24.5763      2.00000
      2     -23.2650      2.00000
      3     -21.0187      2.00000
      4     -20.3710      2.00000
      5     -17.2732      2.00000
      6     -16.6544      2.00000
      7     -13.5352      2.00000
      8     -12.1270      2.00000
      9     -12.0960      2.00000
     10     -11.1461      2.00000
     11     -11.0621      2.00000
     12     -10.3290      2.00000
     13      -9.4658      2.00000
     14      -9.3828      2.00000
     15      -8.9789      2.00000
     16      -8.6843      2.00000
     17      -5.0299      2.00000
     18      -4.9154      2.00000
     19      -4.5738      2.00000
     20      -4.0112      2.00000
     21       1.6334      0.00000
     22       1.8966      0.00000
     23       2.8117      0.00000
     24       2.9419      0.00000
     25       3.1063      0.00000
     26       3.3176      0.00000
     27       3.4207      0.00000
     28       3.4949      0.00000

 k-point    14 :      -0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -25.0478      2.00000
      2     -22.4533      2.00000
      3     -21.3485      2.00000
      4     -20.2161      2.00000
      5     -17.1254      2.00000
      6     -16.0502      2.00000
      7     -14.6288      2.00000
      8     -12.5487      2.00000
      9     -12.2607      2.00000
     10     -10.9941      2.00000
     11     -10.8265      2.00000
     12     -10.1542      2.00000
     13      -9.9132      2.00000
     14      -9.3256      2.00000
     15      -9.2944      2.00000
     16      -8.3263      2.00000
     17      -4.8255      2.00000
     18      -4.7151      2.00000
     19      -4.5637      2.00000
     20      -3.7223      2.00000
     21       1.1293      0.00000
     22       1.3145      0.00000
     23       2.2887      0.00000
     24       2.4842      0.00000
     25       2.8022      0.00000
     26       3.1137      0.00000
     27       3.3309      0.00000
     28       3.5130      0.00000

 k-point    15 :      -0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -25.3878      2.00000
      2     -21.6068      2.00000
      3     -21.5849      2.00000
      4     -20.1939      2.00000
      5     -16.6982      2.00000
      6     -15.7739      2.00000
      7     -15.3683      2.00000
      8     -12.9290      2.00000
      9     -12.5456      2.00000
     10     -11.4126      2.00000
     11     -10.8991      2.00000
     12     -10.0587      2.00000
     13      -9.9680      2.00000
     14      -9.6510      2.00000
     15      -8.9852      2.00000
     16      -8.0069      2.00000
     17      -5.0149      2.00000
     18      -4.3550      2.00000
     19      -4.1763      2.00000
     20      -3.4613      2.00000
     21       0.7812      0.00000
     22       0.9093      0.00000
     23       1.8229      0.00000
     24       2.0300      0.00000
     25       2.3621      0.00000
     26       2.7835      0.00000
     27       3.0687      0.00000
     28       3.1115      0.00000

 k-point    16 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -25.5929      2.00000
      2     -21.7693      2.00000
      3     -20.7762      2.00000
      4     -20.2232      2.00000
      5     -16.7771      2.00000
      6     -16.1880      2.00000
      7     -14.7364      2.00000
      8     -13.2455      2.00000
      9     -12.7387      2.00000
     10     -12.1136      2.00000
     11     -10.9541      2.00000
     12     -10.5157      2.00000
     13      -9.9322      2.00000
     14      -9.3750      2.00000
     15      -8.7207      2.00000
     16      -7.7602      2.00000
     17      -5.1199      2.00000
     18      -4.1312      2.00000
     19      -3.8757      2.00000
     20      -3.2810      2.00000
     21       0.5888      0.00000
     22       0.6763      0.00000
     23       1.5440      0.00000
     24       1.7588      0.00000
     25       2.1026      0.00000
     26       2.5370      0.00000
     27       2.6930      0.00000
     28       2.7649      0.00000

 k-point    17 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4972      2.00000
      2     -22.5093      2.00000
      3     -20.2543      2.00000
      4     -19.7323      2.00000
      5     -17.1760      2.00000
      6     -16.4697      2.00000
      7     -13.7607      2.00000
      8     -13.3795      2.00000
      9     -13.1878      2.00000
     10     -12.5513      2.00000
     11     -10.9478      2.00000
     12     -10.2634      2.00000
     13      -9.8424      2.00000
     14      -9.1047      2.00000
     15      -8.9352      2.00000
     16      -7.6253      2.00000
     17      -5.2554      2.00000
     18      -4.1295      2.00000
     19      -3.8940      2.00000
     20      -3.3650      2.00000
     21       0.6811      0.00000
     22       0.7385      0.00000
     23       1.6862      0.00000
     24       1.9016      0.00000
     25       2.1823      0.00000
     26       2.6226      0.00000
     27       2.6839      0.00000
     28       2.6926      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4288      2.00000
      2     -22.4493      2.00000
      3     -20.6434      2.00000
      4     -19.7651      2.00000
      5     -16.7333      2.00000
      6     -16.6634      2.00000
      7     -14.0653      2.00000
      8     -13.1258      2.00000
      9     -13.0992      2.00000
     10     -12.3362      2.00000
     11     -10.9808      2.00000
     12     -10.0429      2.00000
     13      -9.8769      2.00000
     14      -9.1977      2.00000
     15      -8.9867      2.00000
     16      -7.7023      2.00000
     17      -5.2429      2.00000
     18      -4.1900      2.00000
     19      -4.0026      2.00000
     20      -3.4365      2.00000
     21       0.7437      0.00000
     22       0.8103      0.00000
     23       1.7785      0.00000
     24       1.9919      0.00000
     25       2.2614      0.00000
     26       2.7481      0.00000
     27       2.7830      0.00000
     28       2.8135      0.00000

 k-point    19 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.2244      2.00000
      2     -22.2710      2.00000
      3     -21.4434      2.00000
      4     -19.8987      2.00000
      5     -16.9946      2.00000
      6     -15.7919      2.00000
      7     -14.7033      2.00000
      8     -12.8310      2.00000
      9     -12.6707      2.00000
     10     -11.7504      2.00000
     11     -11.1474      2.00000
     12      -9.9143      2.00000
     13      -9.6587      2.00000
     14      -9.3580      2.00000
     15      -9.0943      2.00000
     16      -7.9411      2.00000
     17      -5.1809      2.00000
     18      -4.3988      2.00000
     19      -4.2858      2.00000
     20      -3.6355      2.00000
     21       0.9439      0.00000
     22       1.0289      0.00000
     23       2.0553      0.00000
     24       2.2642      0.00000
     25       2.4996      0.00000
     26       2.9981      0.00000
     27       3.0320      0.00000
     28       3.1523      0.00000

 k-point    20 :       0.3000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.8857      2.00000
      2     -22.3048      2.00000
      3     -21.9806      2.00000
      4     -20.1942      2.00000
      5     -17.1390      2.00000
      6     -15.4091      2.00000
      7     -14.7598      2.00000
      8     -12.4184      2.00000
      9     -12.2409      2.00000
     10     -11.4824      2.00000
     11     -11.0144      2.00000
     12      -9.8621      2.00000
     13      -9.8463      2.00000
     14      -9.2436      2.00000
     15      -9.0295      2.00000
     16      -8.2986      2.00000
     17      -5.0386      2.00000
     18      -4.7402      2.00000
     19      -4.6517      2.00000
     20      -3.9176      2.00000
     21       1.3004      0.00000
     22       1.4091      0.00000
     23       2.5174      0.00000
     24       2.7168      0.00000
     25       2.9086      0.00000
     26       3.0688      0.00000
     27       3.4419      0.00000
     28       3.4875      0.00000

 k-point    21 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.4161      2.00000
      2     -23.1113      2.00000
      3     -21.5911      2.00000
      4     -20.6344      2.00000
      5     -16.9970      2.00000
      6     -16.0684      2.00000
      7     -13.8209      2.00000
      8     -12.4112      2.00000
      9     -11.7870      2.00000
     10     -11.3788      2.00000
     11     -10.8704      2.00000
     12     -10.0172      2.00000
     13      -9.6438      2.00000
     14      -9.2815      2.00000
     15      -8.8695      2.00000
     16      -8.6680      2.00000
     17      -5.0524      2.00000
     18      -4.9833      2.00000
     19      -4.8189      2.00000
     20      -4.2302      2.00000
     21       1.8076      0.00000
     22       1.9615      0.00000
     23       2.8020      0.00000
     24       3.1639      0.00000
     25       3.3473      0.00000
     26       3.4133      0.00000
     27       3.5149      0.00000
     28       3.5254      0.00000

 k-point    22 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -23.8218      2.00000
      2     -23.8209      2.00000
      3     -21.1272      2.00000
      4     -21.1266      2.00000
      5     -16.6179      2.00000
      6     -16.6161      2.00000
      7     -13.0300      2.00000
      8     -13.0282      2.00000
      9     -11.2998      2.00000
     10     -11.2985      2.00000
     11     -10.6571      2.00000
     12     -10.6559      2.00000
     13      -9.1104      2.00000
     14      -9.1090      2.00000
     15      -9.0132      2.00000
     16      -9.0118      2.00000
     17      -5.1494      2.00000
     18      -5.1454      2.00000
     19      -4.5413      2.00000
     20      -4.5391      2.00000
     21       2.4040      0.00000
     22       2.4048      0.00000
     23       2.6638      0.00000
     24       2.6652      0.00000
     25       3.3482      0.00000
     26       3.3490      0.00000
     27       3.9779      0.00000
     28       3.9782      0.00000

 k-point    23 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.4161      2.00000
      2     -23.1113      2.00000
      3     -21.5911      2.00000
      4     -20.6344      2.00000
      5     -16.9966      2.00000
      6     -16.0690      2.00000
      7     -13.8206      2.00000
      8     -12.4121      2.00000
      9     -11.7868      2.00000
     10     -11.3786      2.00000
     11     -10.8707      2.00000
     12     -10.0163      2.00000
     13      -9.6424      2.00000
     14      -9.2814      2.00000
     15      -8.8706      2.00000
     16      -8.6687      2.00000
     17      -5.0524      2.00000
     18      -4.9831      2.00000
     19      -4.8200      2.00000
     20      -4.2292      2.00000
     21       1.8073      0.00000
     22       1.9614      0.00000
     23       2.8017      0.00000
     24       3.1639      0.00000
     25       3.3473      0.00000
     26       3.4136      0.00000
     27       3.5153      0.00000
     28       3.5251      0.00000

 k-point    24 :      -0.3000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.8857      2.00000
      2     -22.3048      2.00000
      3     -21.9806      2.00000
      4     -20.1943      2.00000
      5     -17.1386      2.00000
      6     -15.4098      2.00000
      7     -14.7596      2.00000
      8     -12.4190      2.00000
      9     -12.2409      2.00000
     10     -11.4825      2.00000
     11     -11.0138      2.00000
     12      -9.8604      2.00000
     13      -9.8456      2.00000
     14      -9.2442      2.00000
     15      -9.0303      2.00000
     16      -8.2993      2.00000
     17      -5.0397      2.00000
     18      -4.7404      2.00000
     19      -4.6514      2.00000
     20      -3.9168      2.00000
     21       1.3002      0.00000
     22       1.4090      0.00000
     23       2.5174      0.00000
     24       2.7167      0.00000
     25       2.9084      0.00000
     26       3.0683      0.00000
     27       3.4420      0.00000
     28       3.4876      0.00000

 k-point    25 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.2244      2.00000
      2     -22.2709      2.00000
      3     -21.4434      2.00000
      4     -19.8988      2.00000
      5     -16.9942      2.00000
      6     -15.7919      2.00000
      7     -14.7042      2.00000
      8     -12.8312      2.00000
      9     -12.6709      2.00000
     10     -11.7488      2.00000
     11     -11.1479      2.00000
     12      -9.9127      2.00000
     13      -9.6597      2.00000
     14      -9.3575      2.00000
     15      -9.0948      2.00000
     16      -7.9416      2.00000
     17      -5.1819      2.00000
     18      -4.3992      2.00000
     19      -4.2852      2.00000
     20      -3.6349      2.00000
     21       0.9437      0.00000
     22       1.0288      0.00000
     23       2.0553      0.00000
     24       2.2642      0.00000
     25       2.4995      0.00000
     26       2.9977      0.00000
     27       3.0322      0.00000
     28       3.1525      0.00000

 k-point    26 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4288      2.00000
      2     -22.4492      2.00000
      3     -20.6434      2.00000
      4     -19.7651      2.00000
      5     -16.7333      2.00000
      6     -16.6631      2.00000
      7     -14.0663      2.00000
      8     -13.1262      2.00000
      9     -13.0992      2.00000
     10     -12.3345      2.00000
     11     -10.9812      2.00000
     12     -10.0437      2.00000
     13      -9.8760      2.00000
     14      -9.1973      2.00000
     15      -8.9870      2.00000
     16      -7.7025      2.00000
     17      -5.2434      2.00000
     18      -4.1903      2.00000
     19      -4.0022      2.00000
     20      -3.4362      2.00000
     21       0.7436      0.00000
     22       0.8103      0.00000
     23       1.7785      0.00000
     24       1.9918      0.00000
     25       2.2614      0.00000
     26       2.7482      0.00000
     27       2.7832      0.00000
     28       2.8136      0.00000

 k-point    27 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -25.2258      2.00000
      2     -23.1906      2.00000
      3     -20.0518      2.00000
      4     -19.4063      2.00000
      5     -17.0950      2.00000
      6     -16.8553      2.00000
      7     -13.6510      2.00000
      8     -13.6026      2.00000
      9     -13.0700      2.00000
     10     -12.1765      2.00000
     11     -11.0403      2.00000
     12      -9.8848      2.00000
     13      -9.8113      2.00000
     14      -9.3256      2.00000
     15      -8.8458      2.00000
     16      -7.6359      2.00000
     17      -5.3086      2.00000
     18      -4.2382      2.00000
     19      -4.1229      2.00000
     20      -3.5921      2.00000
     21       0.9558      0.00000
     22       1.0009      0.00000
     23       2.0781      0.00000
     24       2.2909      0.00000
     25       2.4559      0.00000
     26       2.7562      0.00000
     27       2.9488      0.00000
     28       3.1056      0.00000

 k-point    28 :       0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -25.1579      2.00000
      2     -23.1275      2.00000
      3     -20.4304      2.00000
      4     -19.5348      2.00000
      5     -16.9301      2.00000
      6     -16.6948      2.00000
      7     -13.4786      2.00000
      8     -13.3828      2.00000
      9     -13.3333      2.00000
     10     -12.0272      2.00000
     11     -11.1729      2.00000
     12      -9.8774      2.00000
     13      -9.6516      2.00000
     14      -9.3116      2.00000
     15      -8.8871      2.00000
     16      -7.6879      2.00000
     17      -5.3238      2.00000
     18      -4.2955      2.00000
     19      -4.2255      2.00000
     20      -3.6714      2.00000
     21       1.0228      0.00000
     22       1.0687      0.00000
     23       2.1692      0.00000
     24       2.3821      0.00000
     25       2.5287      0.00000
     26       2.8909      0.00000
     27       3.0121      0.00000
     28       3.1121      0.00000

 k-point    29 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -24.9548      2.00000
      2     -22.9395      2.00000
      3     -21.2139      2.00000
      4     -19.9143      2.00000
      5     -16.9819      2.00000
      6     -15.8729      2.00000
      7     -14.0188      2.00000
      8     -13.0975      2.00000
      9     -12.6157      2.00000
     10     -11.7026      2.00000
     11     -11.5536      2.00000
     12      -9.8109      2.00000
     13      -9.4502      2.00000
     14      -9.2753      2.00000
     15      -8.9070      2.00000
     16      -7.8904      2.00000
     17      -5.3320      2.00000
     18      -4.5187      2.00000
     19      -4.4579      2.00000
     20      -3.8878      2.00000
     21       1.2332      0.00000
     22       1.2707      0.00000
     23       2.4401      0.00000
     24       2.6561      0.00000
     25       2.7376      0.00000
     26       3.0904      0.00000
     27       3.0913      0.00000
     28       3.3273      0.00000

 k-point    30 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -24.6183      2.00000
      2     -22.6305      2.00000
      3     -22.0621      2.00000
      4     -20.4726      2.00000
      5     -16.8425      2.00000
      6     -15.0215      2.00000
      7     -14.7337      2.00000
      8     -12.5593      2.00000
      9     -11.9850      2.00000
     10     -11.8885      2.00000
     11     -11.1728      2.00000
     12      -9.6957      2.00000
     13      -9.6022      2.00000
     14      -9.2491      2.00000
     15      -8.7616      2.00000
     16      -8.2674      2.00000
     17      -5.2745      2.00000
     18      -4.8600      2.00000
     19      -4.7716      2.00000
     20      -4.1889      2.00000
     21       1.5986      0.00000
     22       1.6183      0.00000
     23       2.8838      0.00000
     24       2.9390      0.00000
     25       3.0966      0.00000
     26       3.1273      0.00000
     27       3.3853      0.00000
     28       3.7430      0.00000

 k-point    31 :       0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -24.1521      2.00000
      2     -22.8590      2.00000
      3     -22.2083      2.00000
      4     -21.0924      2.00000
      5     -16.5104      2.00000
      6     -15.4200      2.00000
      7     -14.2568      2.00000
      8     -12.8959      2.00000
      9     -11.4027      2.00000
     10     -11.3468      2.00000
     11     -10.6910      2.00000
     12      -9.8217      2.00000
     13      -9.6792      2.00000
     14      -9.1803      2.00000
     15      -8.8121      2.00000
     16      -8.6798      2.00000
     17      -5.1478      2.00000
     18      -5.1206      2.00000
     19      -5.0965      2.00000
     20      -4.5262      2.00000
     21       2.1053      0.00000
     22       2.1333      0.00000
     23       2.8659      0.00000
     24       3.3947      0.00000
     25       3.5463      0.00000
     26       3.7099      0.00000
     27       3.7437      0.00000
     28       3.7908      0.00000

 k-point    32 :       0.5000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -23.5626      2.00000
      2     -23.5617      2.00000
      3     -21.6871      2.00000
      4     -21.6870      2.00000
      5     -16.0249      2.00000
      6     -16.0239      2.00000
      7     -13.5567      2.00000
      8     -13.5553      2.00000
      9     -10.8955      2.00000
     10     -10.8941      2.00000
     11     -10.4930      2.00000
     12     -10.4918      2.00000
     13      -9.2095      2.00000
     14      -9.2079      2.00000
     15      -8.9687      2.00000
     16      -8.9675      2.00000
     17      -5.2505      2.00000
     18      -5.2471      2.00000
     19      -4.8589      2.00000
     20      -4.8573      2.00000
     21       2.6895      0.00000
     22       2.6910      0.00000
     23       2.7910      0.00000
     24       2.7918      0.00000
     25       3.5654      0.00000
     26       3.5660      0.00000
     27       4.1802      0.00000
     28       4.1809      0.00000

 k-point    33 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -24.1521      2.00000
      2     -22.8590      2.00000
      3     -22.2083      2.00000
      4     -21.0925      2.00000
      5     -16.5100      2.00000
      6     -15.4205      2.00000
      7     -14.2567      2.00000
      8     -12.8964      2.00000
      9     -11.4027      2.00000
     10     -11.3470      2.00000
     11     -10.6906      2.00000
     12      -9.8209      2.00000
     13      -9.6780      2.00000
     14      -9.1803      2.00000
     15      -8.8131      2.00000
     16      -8.6805      2.00000
     17      -5.1455      2.00000
     18      -5.1221      2.00000
     19      -5.0985      2.00000
     20      -4.5250      2.00000
     21       2.1050      0.00000
     22       2.1332      0.00000
     23       2.8657      0.00000
     24       3.3947      0.00000
     25       3.5466      0.00000
     26       3.7100      0.00000
     27       3.7439      0.00000
     28       3.7906      0.00000

 k-point    34 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -24.6183      2.00000
      2     -22.6304      2.00000
      3     -22.0621      2.00000
      4     -20.4727      2.00000
      5     -16.8422      2.00000
      6     -15.0214      2.00000
      7     -14.7344      2.00000
      8     -12.5600      2.00000
      9     -11.9848      2.00000
     10     -11.8892      2.00000
     11     -11.1710      2.00000
     12      -9.6940      2.00000
     13      -9.6021      2.00000
     14      -9.2502      2.00000
     15      -8.7622      2.00000
     16      -8.2680      2.00000
     17      -5.2759      2.00000
     18      -4.8584      2.00000
     19      -4.7729      2.00000
     20      -4.1880      2.00000
     21       1.5983      0.00000
     22       1.6182      0.00000
     23       2.8838      0.00000
     24       2.9386      0.00000
     25       3.0967      0.00000
     26       3.1273      0.00000
     27       3.3848      0.00000
     28       3.7419      0.00000

 k-point    35 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -24.9548      2.00000
      2     -22.9395      2.00000
      3     -21.2139      2.00000
      4     -19.9143      2.00000
      5     -16.9816      2.00000
      6     -15.8729      2.00000
      7     -14.0197      2.00000
      8     -13.0977      2.00000
      9     -12.6164      2.00000
     10     -11.7004      2.00000
     11     -11.5539      2.00000
     12      -9.8090      2.00000
     13      -9.4512      2.00000
     14      -9.2765      2.00000
     15      -8.9066      2.00000
     16      -7.8907      2.00000
     17      -5.3332      2.00000
     18      -4.5176      2.00000
     19      -4.4587      2.00000
     20      -3.8871      2.00000
     21       1.2330      0.00000
     22       1.2707      0.00000
     23       2.4401      0.00000
     24       2.6560      0.00000
     25       2.7376      0.00000
     26       3.0902      0.00000
     27       3.0914      0.00000
     28       3.3262      0.00000

 k-point    36 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -25.1579      2.00000
      2     -23.1275      2.00000
      3     -20.4304      2.00000
      4     -19.5349      2.00000
      5     -16.9298      2.00000
      6     -16.6948      2.00000
      7     -13.4786      2.00000
      8     -13.3841      2.00000
      9     -13.3333      2.00000
     10     -12.0254      2.00000
     11     -11.1732      2.00000
     12      -9.8760      2.00000
     13      -9.6525      2.00000
     14      -9.3125      2.00000
     15      -8.8866      2.00000
     16      -7.6881      2.00000
     17      -5.3245      2.00000
     18      -4.2955      2.00000
     19      -4.2254      2.00000
     20      -3.6711      2.00000
     21       1.0227      0.00000
     22       1.0686      0.00000
     23       2.1691      0.00000
     24       2.3821      0.00000
     25       2.5286      0.00000
     26       2.8911      0.00000
     27       3.0126      0.00000
     28       3.1115      0.00000

 k-point    37 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.8514      2.00000
      2     -23.8219      2.00000
      3     -19.7954      2.00000
      4     -19.3557      2.00000
      5     -17.0371      2.00000
      6     -17.0172      2.00000
      7     -13.9226      2.00000
      8     -13.9145      2.00000
      9     -12.4074      2.00000
     10     -11.5609      2.00000
     11     -11.3365      2.00000
     12     -10.2364      2.00000
     13      -9.5581      2.00000
     14      -9.5125      2.00000
     15      -8.4760      2.00000
     16      -7.7724      2.00000
     17      -5.2064      2.00000
     18      -4.5492      2.00000
     19      -4.1914      2.00000
     20      -3.8539      2.00000
     21       1.3578      0.00000
     22       1.4279      0.00000
     23       2.5254      0.00000
     24       2.6758      0.00000
     25       2.6865      0.00000
     26       2.8600      0.00000
     27       3.1149      0.00000
     28       3.3993      0.00000

 k-point    38 :       0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.7841      2.00000
      2     -23.7568      2.00000
      3     -20.1543      2.00000
      4     -19.5987      2.00000
      5     -16.9368      2.00000
      6     -16.7107      2.00000
      7     -13.7370      2.00000
      8     -13.6284      2.00000
      9     -12.7126      2.00000
     10     -11.5610      2.00000
     11     -11.4200      2.00000
     12     -10.1535      2.00000
     13      -9.4742      2.00000
     14      -9.4639      2.00000
     15      -8.4677      2.00000
     16      -7.7918      2.00000
     17      -5.2522      2.00000
     18      -4.6280      2.00000
     19      -4.2685      2.00000
     20      -3.9368      2.00000
     21       1.4290      0.00000
     22       1.4955      0.00000
     23       2.5937      0.00000
     24       2.7597      0.00000
     25       2.7704      0.00000
     26       2.9465      0.00000
     27       3.1440      0.00000
     28       3.3906      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.5829      2.00000
      2     -23.5626      2.00000
      3     -20.9079      2.00000
      4     -20.1836      2.00000
      5     -16.7197      2.00000
      6     -16.0670      2.00000
      7     -13.3555      2.00000
      8     -13.2121      2.00000
      9     -12.8668      2.00000
     10     -12.0780      2.00000
     11     -11.1619      2.00000
     12      -9.9867      2.00000
     13      -9.3745      2.00000
     14      -9.3311      2.00000
     15      -8.4626      2.00000
     16      -7.9250      2.00000
     17      -5.3468      2.00000
     18      -4.8480      2.00000
     19      -4.4738      2.00000
     20      -4.1593      2.00000
     21       1.6486      0.00000
     22       1.6905      0.00000
     23       2.7692      0.00000
     24       2.8809      0.00000
     25       2.9986      0.00000
     26       3.1462      0.00000
     27       3.2033      0.00000
     28       3.5310      0.00000

 k-point    40 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.2499      2.00000
      2     -23.2421      2.00000
      3     -21.7334      2.00000
      4     -20.8937      2.00000
      5     -16.3871      2.00000
      6     -15.4134      2.00000
      7     -14.0638      2.00000
      8     -12.8500      2.00000
      9     -12.2472      2.00000
     10     -11.9228      2.00000
     11     -10.8452      2.00000
     12      -9.8241      2.00000
     13      -9.3526      2.00000
     14      -9.2509      2.00000
     15      -8.5340      2.00000
     16      -8.2663      2.00000
     17      -5.4104      2.00000
     18      -5.1334      2.00000
     19      -4.7791      2.00000
     20      -4.4681      2.00000
     21       2.0095      0.00000
     22       2.0190      0.00000
     23       2.8177      0.00000
     24       2.9938      0.00000
     25       3.2989      0.00000
     26       3.5232      0.00000
     27       3.6457      0.00000
     28       3.8221      0.00000

 k-point    41 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -23.7889      2.00000
      2     -22.8009      2.00000
      3     -22.5145      2.00000
      4     -21.6027      2.00000
      5     -15.9441      2.00000
      6     -14.7857      2.00000
      7     -14.7620      2.00000
      8     -13.4832      2.00000
      9     -11.2912      2.00000
     10     -11.0404      2.00000
     11     -10.5057      2.00000
     12      -9.8254      2.00000
     13      -9.4723      2.00000
     14      -9.1418      2.00000
     15      -8.8012      2.00000
     16      -8.7364      2.00000
     17      -5.3645      2.00000
     18      -5.3448      2.00000
     19      -5.1224      2.00000
     20      -4.8213      2.00000
     21       2.4915      0.00000
     22       2.5165      0.00000
     23       2.9712      0.00000
     24       3.4183      0.00000
     25       3.6475      0.00000
     26       3.9139      0.00000
     27       4.0587      0.00000
     28       4.2790      0.00000

 k-point    42 :       0.5000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -23.2070      2.00000
      2     -23.2063      2.00000
      3     -22.2490      2.00000
      4     -22.2486      2.00000
      5     -15.3978      2.00000
      6     -15.3974      2.00000
      7     -14.1478      2.00000
      8     -14.1469      2.00000
      9     -10.5023      2.00000
     10     -10.5008      2.00000
     11     -10.3529      2.00000
     12     -10.3517      2.00000
     13      -9.2601      2.00000
     14      -9.2583      2.00000
     15      -9.0220      2.00000
     16      -9.0208      2.00000
     17      -5.3515      2.00000
     18      -5.3488      2.00000
     19      -5.1546      2.00000
     20      -5.1532      2.00000
     21       3.0877      0.00000
     22       3.0898      0.00000
     23       3.1147      0.00000
     24       3.1151      0.00000
     25       3.7527      0.00000
     26       3.7531      0.00000
     27       4.0836      0.00000
     28       4.0860      0.00000

 k-point    43 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -23.7889      2.00000
      2     -22.8009      2.00000
      3     -22.5145      2.00000
      4     -21.6027      2.00000
      5     -15.9439      2.00000
      6     -14.7857      2.00000
      7     -14.7623      2.00000
      8     -13.4833      2.00000
      9     -11.2911      2.00000
     10     -11.0414      2.00000
     11     -10.5039      2.00000
     12      -9.8255      2.00000
     13      -9.4720      2.00000
     14      -9.1412      2.00000
     15      -8.8019      2.00000
     16      -8.7371      2.00000
     17      -5.3660      2.00000
     18      -5.3432      2.00000
     19      -5.1238      2.00000
     20      -4.8200      2.00000
     21       2.4916      0.00000
     22       2.5163      0.00000
     23       2.9709      0.00000
     24       3.4183      0.00000
     25       3.6471      0.00000
     26       3.9137      0.00000
     27       4.0590      0.00000
     28       4.2790      0.00000

 k-point    44 :      -0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.2499      2.00000
      2     -23.2421      2.00000
      3     -21.7334      2.00000
      4     -20.8937      2.00000
      5     -16.3868      2.00000
      6     -15.4134      2.00000
      7     -14.0643      2.00000
      8     -12.8504      2.00000
      9     -12.2469      2.00000
     10     -11.9234      2.00000
     11     -10.8434      2.00000
     12      -9.8239      2.00000
     13      -9.3529      2.00000
     14      -9.2509      2.00000
     15      -8.5341      2.00000
     16      -8.2667      2.00000
     17      -5.4119      2.00000
     18      -5.1319      2.00000
     19      -4.7802      2.00000
     20      -4.4671      2.00000
     21       2.0096      0.00000
     22       2.0187      0.00000
     23       2.8175      0.00000
     24       2.9940      0.00000
     25       3.2982      0.00000
     26       3.5233      0.00000
     27       3.6458      0.00000
     28       3.8220      0.00000

 k-point    45 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.5829      2.00000
      2     -23.5626      2.00000
      3     -20.9079      2.00000
      4     -20.1836      2.00000
      5     -16.7195      2.00000
      6     -16.0670      2.00000
      7     -13.3560      2.00000
      8     -13.2123      2.00000
      9     -12.8673      2.00000
     10     -12.0779      2.00000
     11     -11.1602      2.00000
     12      -9.9863      2.00000
     13      -9.3748      2.00000
     14      -9.3319      2.00000
     15      -8.4623      2.00000
     16      -7.9252      2.00000
     17      -5.3481      2.00000
     18      -4.8469      2.00000
     19      -4.4746      2.00000
     20      -4.1585      2.00000
     21       1.6483      0.00000
     22       1.6905      0.00000
     23       2.7696      0.00000
     24       2.8806      0.00000
     25       2.9985      0.00000
     26       3.1457      0.00000
     27       3.2033      0.00000
     28       3.5315      0.00000

 k-point    46 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.7841      2.00000
      2     -23.7568      2.00000
      3     -20.1543      2.00000
      4     -19.5987      2.00000
      5     -16.9367      2.00000
      6     -16.7107      2.00000
      7     -13.7371      2.00000
      8     -13.6285      2.00000
      9     -12.7135      2.00000
     10     -11.5611      2.00000
     11     -11.4185      2.00000
     12     -10.1532      2.00000
     13      -9.4745      2.00000
     14      -9.4645      2.00000
     15      -8.4674      2.00000
     16      -7.7918      2.00000
     17      -5.2529      2.00000
     18      -4.6274      2.00000
     19      -4.2689      2.00000
     20      -3.9364      2.00000
     21       1.4288      0.00000
     22       1.4955      0.00000
     23       2.5938      0.00000
     24       2.7596      0.00000
     25       2.7704      0.00000
     26       2.9465      0.00000
     27       3.1439      0.00000
     28       3.3904      0.00000

 k-point    47 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3805      2.00000
      2     -24.3800      2.00000
      3     -19.5320      2.00000
      4     -19.5306      2.00000
      5     -17.0298      2.00000
      6     -17.0287      2.00000
      7     -14.0308      2.00000
      8     -14.0296      2.00000
      9     -11.8125      2.00000
     10     -11.8114      2.00000
     11     -10.8740      2.00000
     12     -10.8713      2.00000
     13      -9.5063      2.00000
     14      -9.5030      2.00000
     15      -8.0760      2.00000
     16      -8.0729      2.00000
     17      -4.9273      2.00000
     18      -4.9257      2.00000
     19      -4.0805      2.00000
     20      -4.0782      2.00000
     21       1.7639      0.00000
     22       1.7645      0.00000
     23       2.2781      0.00000
     24       2.2788      0.00000
     25       3.3729      0.00000
     26       3.3730      0.00000
     27       3.4907      0.00000
     28       3.4923      0.00000

 k-point    48 :       0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3141      2.00000
      2     -24.3137      2.00000
      3     -19.8518      2.00000
      4     -19.8506      2.00000
      5     -16.8111      2.00000
      6     -16.8103      2.00000
      7     -13.7888      2.00000
      8     -13.7877      2.00000
      9     -12.0937      2.00000
     10     -12.0926      2.00000
     11     -10.7476      2.00000
     12     -10.7448      2.00000
     13      -9.4465      2.00000
     14      -9.4434      2.00000
     15      -8.0664      2.00000
     16      -8.0635      2.00000
     17      -4.9963      2.00000
     18      -4.9946      2.00000
     19      -4.1609      2.00000
     20      -4.1588      2.00000
     21       1.8392      0.00000
     22       1.8398      0.00000
     23       2.3382      0.00000
     24       2.3388      0.00000
     25       3.4229      0.00000
     26       3.4242      0.00000
     27       3.4908      0.00000
     28       3.4917      0.00000

 k-point    49 :       0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.1158      2.00000
      2     -24.1153      2.00000
      3     -20.5489      2.00000
      4     -20.5480      2.00000
      5     -16.3731      2.00000
      6     -16.3728      2.00000
      7     -13.1412      2.00000
      8     -13.1405      2.00000
      9     -12.6684      2.00000
     10     -12.6677      2.00000
     11     -10.5218      2.00000
     12     -10.5191      2.00000
     13      -9.3265      2.00000
     14      -9.3236      2.00000
     15      -8.1162      2.00000
     16      -8.1139      2.00000
     17      -5.1683      2.00000
     18      -5.1662      2.00000
     19      -4.3758      2.00000
     20      -4.3740      2.00000
     21       2.0641      0.00000
     22       2.0648      0.00000
     23       2.4822      0.00000
     24       2.4826      0.00000
     25       3.2491      0.00000
     26       3.2501      0.00000
     27       3.7484      0.00000
     28       3.7485      0.00000

 k-point    50 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.7878      2.00000
      2     -23.7873      2.00000
      3     -21.3345      2.00000
      4     -21.3338      2.00000
      5     -15.8883      2.00000
      6     -15.8880      2.00000
      7     -13.4201      2.00000
      8     -13.4194      2.00000
      9     -12.1386      2.00000
     10     -12.1381      2.00000
     11     -10.2808      2.00000
     12     -10.2781      2.00000
     13      -9.2383      2.00000
     14      -9.2358      2.00000
     15      -8.3555      2.00000
     16      -8.3540      2.00000
     17      -5.3598      2.00000
     18      -5.3576      2.00000
     19      -4.6820      2.00000
     20      -4.6807      2.00000
     21       2.4209      0.00000
     22       2.4217      0.00000
     23       2.6457      0.00000
     24       2.6460      0.00000
     25       3.3274      0.00000
     26       3.3282      0.00000
     27       4.2004      0.00000
     28       4.2005      0.00000

 k-point    51 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.3347      2.00000
      2     -23.3342      2.00000
      3     -22.0894      2.00000
      4     -22.0888      2.00000
      5     -15.3592      2.00000
      6     -15.3588      2.00000
      7     -14.1131      2.00000
      8     -14.1126      2.00000
      9     -11.1259      2.00000
     10     -11.1253      2.00000
     11     -10.1010      2.00000
     12     -10.0985      2.00000
     13      -9.2282      2.00000
     14      -9.2263      2.00000
     15      -8.7945      2.00000
     16      -8.7937      2.00000
     17      -5.4502      2.00000
     18      -5.4482      2.00000
     19      -5.0374      2.00000
     20      -5.0361      2.00000
     21       2.8792      0.00000
     22       2.8800      0.00000
     23       3.0399      0.00000
     24       3.0407      0.00000
     25       3.6607      0.00000
     26       3.6613      0.00000
     27       4.4573      0.00000
     28       4.4579      0.00000

 k-point    52 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.7650      2.00000
      2     -22.7642      2.00000
      3     -22.7634      2.00000
      4     -22.7630      2.00000
      5     -14.7681      2.00000
      6     -14.7679      2.00000
      7     -14.7668      2.00000
      8     -14.7662      2.00000
      9     -10.3130      2.00000
     10     -10.3124      2.00000
     11     -10.3117      2.00000
     12     -10.3103      2.00000
     13      -9.1720      2.00000
     14      -9.1716      2.00000
     15      -9.1702      2.00000
     16      -9.1696      2.00000
     17      -5.3370      2.00000
     18      -5.3349      2.00000
     19      -5.3343      2.00000
     20      -5.3335      2.00000
     21       3.4575      0.00000
     22       3.4582      0.00000
     23       3.4585      0.00000
     24       3.4603      0.00000
     25       3.7129      0.00000
     26       3.7143      0.00000
     27       3.7155      0.00000
     28       3.7159      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    0.1701: real time    0.1705
    FORLOC:  cpu time    0.0158: real time    0.0159
    FORNL :  cpu time    0.2657: real time    0.2664
    STRESS:  cpu time    1.3362: real time    1.3402
    FORCOR:  cpu time    0.1248: real time    0.1253
    FORHAR:  cpu time    0.0393: real time    0.0394
    MIXING:  cpu time    0.0082: real time    0.0083
    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    0.0375: real time    0.0394

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.77444    13.77444    13.77444
  Ewald   17107.69514 16946.03860-18207.06979     0.05282     0.00134     0.05513
  Hartree 17151.10877 17062.16682-16929.43576     0.01168     0.00460     0.00315
  E(xc)    -159.06731  -159.45750  -160.64153     0.00029    -0.00008     0.00078
  Local  -34708.08100-34466.66442 34638.02895    -0.05337    -0.00810    -0.04832
  n-local   -72.80717   -76.10571   -84.34871    -0.00017    -0.00015     0.00244
  augment     2.67491     3.06822     4.41071    -0.00024     0.00003    -0.00043
  Kinetic   664.16583   676.79481   723.36807    -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      -1.45313    -1.31921    -2.12859     0.00396     0.00513    -0.03768
  in kB      -4.50189    -4.08699    -6.59450     0.01226     0.01590    -0.11674
  external pressure =       -5.06 kB  Pullay stress =        0.00 kB


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

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.732E+01 -.341E+02 0.301E+03   0.919E+01 0.367E+02 -.306E+03   -.176E+01 -.249E+01 0.466E+01   -.343E-06 0.215E-06 -.153E-05
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   -.581E-07 -.797E-06 0.117E-05
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   0.353E-06 0.263E-06 0.140E-05
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.467E+01   0.515E-07 0.327E-06 -.172E-05
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   0.916E-07 0.220E-06 -.837E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   0.669E-07 -.215E-06 0.752E-06
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   0.537E-07 0.161E-06 0.674E-06
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   0.597E-07 -.148E-06 -.719E-06
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   -.649E-06 0.148E-06 -.189E-05
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   -.238E-06 -.218E-07 0.198E-05
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   -.593E-07 0.761E-06 0.163E-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   -.715E-07 -.918E-06 -.165E-05
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.184E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.184E-01 0.280E-01   -.742E-06 -.548E-08 -.738E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105913      0.098129     -0.318246
      0.30600      0.32863      0.72962         0.104068     -0.098995      0.323807
      2.30637      1.72224      0.72934         0.107279      0.103184      0.321952
      0.30556      2.48293     29.52288         0.105137     -0.100102     -0.314794
      2.61130      4.30467     28.53534        -0.119046     -0.168472      0.378138
      0.61257      4.21063      1.71905        -0.128803      0.166843     -0.391066
      2.61224      2.14992      1.71825        -0.127356     -0.167941     -0.385192
      0.60995      2.05639     28.53308        -0.117068      0.165496      0.388553
      0.83485      3.83389     29.60436         0.020835     -0.027056      0.157703
      2.83576      0.37109      0.64941         0.012098      0.027934     -0.161801
      0.83513      1.67963      0.64805         0.017134     -0.028331     -0.157343
      2.83535      2.52539     29.60394         0.019810      0.029310      0.158287
 -----------------------------------------------------------------------------------
    total drift:                                0.000180      0.000000     -0.000074


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95527763 eV

  energy  without entropy=      -82.95527763  energy(sigma->0) =      -82.95527763
  enthalpy is  TOTEN    =       -82.95495484 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1175: real time    0.1178


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


     LOOP+:  cpu time  109.8650: real time  110.2077
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   128913. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      33967. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      39067. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      113.231
                            User time (sec):      112.039
                          System time (sec):        1.192
                         Elapsed time (sec):      113.635
  
                   Maximum memory used (kb):      182864.
                   Average memory used (kb):           0.
  
                          Minor page faults:        69988
                          Major page faults:            0
                 Voluntary context switches:         1523
