 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:08:47
 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     41 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.111111  0.000000  0.000000      2.000000
  0.222222  0.000000  0.000000      2.000000
  0.333333  0.000000  0.000000      2.000000
  0.444444  0.000000  0.000000      2.000000
  0.000000  0.111111  0.000000      2.000000
  0.111111  0.111111  0.000000      2.000000
  0.222222  0.111111  0.000000      2.000000
  0.333333  0.111111  0.000000      2.000000
  0.444444  0.111111  0.000000      2.000000
 -0.444444  0.111111  0.000000      2.000000
 -0.333333  0.111111  0.000000      2.000000
 -0.222222  0.111111  0.000000      2.000000
 -0.111111  0.111111  0.000000      2.000000
  0.000000  0.222222  0.000000      2.000000
  0.111111  0.222222  0.000000      2.000000
  0.222222  0.222222  0.000000      2.000000
  0.333333  0.222222  0.000000      2.000000
  0.444444  0.222222  0.000000      2.000000
 -0.444444  0.222222  0.000000      2.000000
 -0.333333  0.222222  0.000000      2.000000
 -0.222222  0.222222  0.000000      2.000000
 -0.111111  0.222222  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.111111  0.333333  0.000000      2.000000
  0.222222  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
  0.444444  0.333333  0.000000      2.000000
 -0.444444  0.333333  0.000000      2.000000
 -0.333333  0.333333  0.000000      2.000000
 -0.222222  0.333333  0.000000      2.000000
 -0.111111  0.333333  0.000000      2.000000
  0.000000  0.444444  0.000000      2.000000
  0.111111  0.444444  0.000000      2.000000
  0.222222  0.444444  0.000000      2.000000
  0.333333  0.444444  0.000000      2.000000
  0.444444  0.444444  0.000000      2.000000
 -0.444444  0.444444  0.000000      2.000000
 -0.333333  0.444444  0.000000      2.000000
 -0.222222  0.444444  0.000000      2.000000
 -0.111111  0.444444  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.027770  0.000000  0.000000      2.000000
  0.055540  0.000000  0.000000      2.000000
  0.083311  0.000000  0.000000      2.000000
  0.111081  0.000000  0.000000      2.000000
  0.000000  0.025789  0.000000      2.000000
  0.027770  0.025789  0.000000      2.000000
  0.055540  0.025789  0.000000      2.000000
  0.083311  0.025789  0.000000      2.000000
  0.111081  0.025789  0.000000      2.000000
 -0.111081  0.025789  0.000000      2.000000
 -0.083311  0.025789  0.000000      2.000000
 -0.055540  0.025789  0.000000      2.000000
 -0.027770  0.025789  0.000000      2.000000
  0.000000  0.051578  0.000000      2.000000
  0.027770  0.051578  0.000000      2.000000
  0.055540  0.051578  0.000000      2.000000
  0.083311  0.051578  0.000000      2.000000
  0.111081  0.051578  0.000000      2.000000
 -0.111081  0.051578  0.000000      2.000000
 -0.083311  0.051578  0.000000      2.000000
 -0.055540  0.051578  0.000000      2.000000
 -0.027770  0.051578  0.000000      2.000000
  0.000000  0.077367  0.000000      2.000000
  0.027770  0.077367  0.000000      2.000000
  0.055540  0.077367  0.000000      2.000000
  0.083311  0.077367  0.000000      2.000000
  0.111081  0.077367  0.000000      2.000000
 -0.111081  0.077367  0.000000      2.000000
 -0.083311  0.077367  0.000000      2.000000
 -0.055540  0.077367  0.000000      2.000000
 -0.027770  0.077367  0.000000      2.000000
  0.000000  0.103156  0.000000      2.000000
  0.027770  0.103156  0.000000      2.000000
  0.055540  0.103156  0.000000      2.000000
  0.083311  0.103156  0.000000      2.000000
  0.111081  0.103156  0.000000      2.000000
 -0.111081  0.103156  0.000000      2.000000
 -0.083311  0.103156  0.000000      2.000000
 -0.055540  0.103156  0.000000      2.000000
 -0.027770  0.103156  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     41   k-points in BZ     NKDIM =     41   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       0.012
   0.02777018  0.00000000  0.00000000       0.025
   0.05554035  0.00000000  0.00000000       0.025
   0.08331053  0.00000000  0.00000000       0.025
   0.11108071  0.00000000  0.00000000       0.025
   0.00000000  0.02578911  0.00000000       0.025
   0.02777018  0.02578911  0.00000000       0.025
   0.05554035  0.02578911  0.00000000       0.025
   0.08331053  0.02578911  0.00000000       0.025
   0.11108071  0.02578911  0.00000000       0.025
  -0.11108071  0.02578911  0.00000000       0.025
  -0.08331053  0.02578911  0.00000000       0.025
  -0.05554035  0.02578911  0.00000000       0.025
  -0.02777018  0.02578911  0.00000000       0.025
   0.00000000  0.05157822  0.00000000       0.025
   0.02777018  0.05157822  0.00000000       0.025
   0.05554035  0.05157822  0.00000000       0.025
   0.08331053  0.05157822  0.00000000       0.025
   0.11108071  0.05157822  0.00000000       0.025
  -0.11108071  0.05157822  0.00000000       0.025
  -0.08331053  0.05157822  0.00000000       0.025
  -0.05554035  0.05157822  0.00000000       0.025
  -0.02777018  0.05157822  0.00000000       0.025
   0.00000000  0.07736733  0.00000000       0.025
   0.02777018  0.07736733  0.00000000       0.025
   0.05554035  0.07736733  0.00000000       0.025
   0.08331053  0.07736733  0.00000000       0.025
   0.11108071  0.07736733  0.00000000       0.025
  -0.11108071  0.07736733  0.00000000       0.025
  -0.08331053  0.07736733  0.00000000       0.025
  -0.05554035  0.07736733  0.00000000       0.025
  -0.02777018  0.07736733  0.00000000       0.025
   0.00000000  0.10315644  0.00000000       0.025
   0.02777018  0.10315644  0.00000000       0.025
   0.05554035  0.10315644  0.00000000       0.025
   0.08331053  0.10315644  0.00000000       0.025
   0.11108071  0.10315644  0.00000000       0.025
  -0.11108071  0.10315644  0.00000000       0.025
  -0.08331053  0.10315644  0.00000000       0.025
  -0.05554035  0.10315644  0.00000000       0.025
  -0.02777018  0.10315644  0.00000000       0.025
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.012
   0.11111111  0.00000000  0.00000000       0.025
   0.22222222  0.00000000  0.00000000       0.025
   0.33333333  0.00000000  0.00000000       0.025
   0.44444444  0.00000000  0.00000000       0.025
   0.00000000  0.11111111  0.00000000       0.025
   0.11111111  0.11111111  0.00000000       0.025
   0.22222222  0.11111111  0.00000000       0.025
   0.33333333  0.11111111  0.00000000       0.025
   0.44444444  0.11111111  0.00000000       0.025
  -0.44444444  0.11111111  0.00000000       0.025
  -0.33333333  0.11111111  0.00000000       0.025
  -0.22222222  0.11111111  0.00000000       0.025
  -0.11111111  0.11111111  0.00000000       0.025
   0.00000000  0.22222222  0.00000000       0.025
   0.11111111  0.22222222  0.00000000       0.025
   0.22222222  0.22222222  0.00000000       0.025
   0.33333333  0.22222222  0.00000000       0.025
   0.44444444  0.22222222  0.00000000       0.025
  -0.44444444  0.22222222  0.00000000       0.025
  -0.33333333  0.22222222  0.00000000       0.025
  -0.22222222  0.22222222  0.00000000       0.025
  -0.11111111  0.22222222  0.00000000       0.025
   0.00000000  0.33333333  0.00000000       0.025
   0.11111111  0.33333333  0.00000000       0.025
   0.22222222  0.33333333  0.00000000       0.025
   0.33333333  0.33333333  0.00000000       0.025
   0.44444444  0.33333333  0.00000000       0.025
  -0.44444444  0.33333333  0.00000000       0.025
  -0.33333333  0.33333333  0.00000000       0.025
  -0.22222222  0.33333333  0.00000000       0.025
  -0.11111111  0.33333333  0.00000000       0.025
   0.00000000  0.44444444  0.00000000       0.025
   0.11111111  0.44444444  0.00000000       0.025
   0.22222222  0.44444444  0.00000000       0.025
   0.33333333  0.44444444  0.00000000       0.025
   0.44444444  0.44444444  0.00000000       0.025
  -0.44444444  0.44444444  0.00000000       0.025
  -0.33333333  0.44444444  0.00000000       0.025
  -0.22222222  0.44444444  0.00000000       0.025
  -0.11111111  0.44444444  0.00000000       0.025
 
 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 :   0.1111 0.0000 0.0000  plane waves:   26555
 k-point  3 :   0.2222 0.0000 0.0000  plane waves:   26555
 k-point  4 :   0.3333 0.0000 0.0000  plane waves:   26548
 k-point  5 :   0.4444 0.0000 0.0000  plane waves:   26474
 k-point  6 :   0.0000 0.1111 0.0000  plane waves:   26566
 k-point  7 :   0.1111 0.1111 0.0000  plane waves:   26569
 k-point  8 :   0.2222 0.1111 0.0000  plane waves:   26543
 k-point  9 :   0.3333 0.1111 0.0000  plane waves:   26526
 k-point 10 :   0.4444 0.1111 0.0000  plane waves:   26534
 k-point 11 :  -0.4444 0.1111 0.0000  plane waves:   26534
 k-point 12 :  -0.3333 0.1111 0.0000  plane waves:   26526
 k-point 13 :  -0.2222 0.1111 0.0000  plane waves:   26543
 k-point 14 :  -0.1111 0.1111 0.0000  plane waves:   26569
 k-point 15 :   0.0000 0.2222 0.0000  plane waves:   26610
 k-point 16 :   0.1111 0.2222 0.0000  plane waves:   26585
 k-point 17 :   0.2222 0.2222 0.0000  plane waves:   26541
 k-point 18 :   0.3333 0.2222 0.0000  plane waves:   26586
 k-point 19 :   0.4444 0.2222 0.0000  plane waves:   26538
 k-point 20 :  -0.4444 0.2222 0.0000  plane waves:   26538
 k-point 21 :  -0.3333 0.2222 0.0000  plane waves:   26586
 k-point 22 :  -0.2222 0.2222 0.0000  plane waves:   26541
 k-point 23 :  -0.1111 0.2222 0.0000  plane waves:   26585
 k-point 24 :   0.0000 0.3333 0.0000  plane waves:   26620
 k-point 25 :   0.1111 0.3333 0.0000  plane waves:   26553
 k-point 26 :   0.2222 0.3333 0.0000  plane waves:   26553
 k-point 27 :   0.3333 0.3333 0.0000  plane waves:   26605
 k-point 28 :   0.4444 0.3333 0.0000  plane waves:   26641
 k-point 29 :  -0.4444 0.3333 0.0000  plane waves:   26641
 k-point 30 :  -0.3333 0.3333 0.0000  plane waves:   26605
 k-point 31 :  -0.2222 0.3333 0.0000  plane waves:   26553
 k-point 32 :  -0.1111 0.3333 0.0000  plane waves:   26553
 k-point 33 :   0.0000 0.4444 0.0000  plane waves:   26546
 k-point 34 :   0.1111 0.4444 0.0000  plane waves:   26561
 k-point 35 :   0.2222 0.4444 0.0000  plane waves:   26545
 k-point 36 :   0.3333 0.4444 0.0000  plane waves:   26612
 k-point 37 :   0.4444 0.4444 0.0000  plane waves:   26663
 k-point 38 :  -0.4444 0.4444 0.0000  plane waves:   26663
 k-point 39 :  -0.3333 0.4444 0.0000  plane waves:   26612
 k-point 40 :  -0.2222 0.4444 0.0000  plane waves:   26545
 k-point 41 :  -0.1111 0.4444 0.0000  plane waves:   26561

 maximum and minimum number of plane-waves per node :      3354     3271

 maximum number of plane-waves:     26663
 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   113390. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      26820. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      30692. kBytes
 
     INWAV:  cpu time    0.0001: real time    0.0003
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ =139
  (NGX  = 80   NGY  = 80   NGZ  =560)
  gives a total of  50179 points

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


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


 Maximum index for augmentation-charges          748 (set IRDMAX)


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


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

    FEWALD:  cpu time    0.0018: real time    0.0018


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


    POTLOK:  cpu time    0.1314: real time    0.1404
    SETDIJ:  cpu time    0.0009: real time    0.0010
     EDDAV:  cpu time    2.5147: real time    2.5238
       DOS:  cpu time    0.0009: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    2.6480: real time    2.6663

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) : 0.4452605E+03  (-0.1695107E+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 =        -0.00021917
  eigenvalues    EBANDS =      -112.73817369
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       445.26048172 eV

  energy without entropy =      445.26070088  energy(sigma->0) =      445.26059130


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




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


     EDDAV:  cpu time    3.5771: real time    3.5874
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    3.5774: real time    3.5877

 eigenvalue-minimisations  :  3736
 total energy-change (2. order) :-0.4429229E+03  (-0.4249883E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -555.66126226
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.33761232 eV

  energy without entropy =        2.33761232  energy(sigma->0) =        2.33761232


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




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


     EDDAV:  cpu time    2.7356: real time    2.7433
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    2.7359: real time    2.7436

 eigenvalue-minimisations  :  2660
 total energy-change (2. order) :-0.8545535E+02  (-0.8523374E+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 =      -641.11660954
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.11773496 eV

  energy without entropy =      -83.11773496  energy(sigma->0) =      -83.11773496


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




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


     EDDAV:  cpu time    3.4236: real time    3.4369
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    3.4239: real time    3.4372

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.3134214E+01  (-0.3124530E+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 =      -644.25082306
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.25194848 eV

  energy without entropy =      -86.25194848  energy(sigma->0) =      -86.25194848


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




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


     EDDAV:  cpu time    3.3399: real time    3.3497
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1418: real time    0.1424
    MIXING:  cpu time    0.0061: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    3.4881: real time    3.4989

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) :-0.6345875E-01  (-0.6333446E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5581024 magnetization 

 Broyden mixing:
  rms(total) = 0.14700E+01    rms(broyden)= 0.14699E+01
  rms(prec ) = 0.15076E+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 =      -644.31428181
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31540723 eV

  energy without entropy =      -86.31540723  energy(sigma->0) =      -86.31540723


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




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


    POTLOK:  cpu time    0.1093: real time    0.1098
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    3.1531: real time    3.1615
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1404: real time    0.1491
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    3.4110: real time    3.4287

 eigenvalue-minimisations  :  3196
 total energy-change (2. order) : 0.3371231E+01  (-0.6240013E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4290398 magnetization 

 Broyden mixing:
  rms(total) = 0.77813E+00    rms(broyden)= 0.77813E+00
  rms(prec ) = 0.79380E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6514
  1.6514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.08085571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21713354
  PAW double counting   =      1984.19965998    -1992.05926964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.41381073
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94417607 eV

  energy without entropy =      -82.94417607  energy(sigma->0) =      -82.94417607


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




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


    POTLOK:  cpu time    0.1081: real time    0.1087
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    3.0398: real time    3.0489
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1393: real time    0.1396
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    3.2946: real time    3.3047

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.7993686E+00  (-0.1525971E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3945140 magnetization 

 Broyden mixing:
  rms(total) = 0.30487E+00    rms(broyden)= 0.30487E+00
  rms(prec ) = 0.30979E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8078
  1.2207  2.3949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.42809625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.21975033
  PAW double counting   =      2899.42987791    -2907.84103712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.71826880
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14480745 eV

  energy without entropy =      -82.14480745  energy(sigma->0) =      -82.14480745


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




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


    POTLOK:  cpu time    0.1072: real time    0.1077
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    3.1621: real time    3.1707
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1386: real time    0.1390
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    3.4174: real time    3.4269

 eigenvalue-minimisations  :  3220
 total energy-change (2. order) : 0.7761365E-01  (-0.2345005E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3958569 magnetization 

 Broyden mixing:
  rms(total) = 0.77401E-01    rms(broyden)= 0.77401E-01
  rms(prec ) = 0.81255E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7440
  1.1643  2.3233  1.7443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.82608342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96199766
  PAW double counting   =      3465.34284070    -3473.93441053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.80450470
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06719380 eV

  energy without entropy =      -82.06719380  energy(sigma->0) =      -82.06719380


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




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


    POTLOK:  cpu time    0.1092: real time    0.1097
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    3.0283: real time    3.0365
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1385: real time    0.1473
    MIXING:  cpu time    0.0056: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    3.2828: real time    3.3002

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.1078333E-01  (-0.3164221E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3941895 magnetization 

 Broyden mixing:
  rms(total) = 0.20098E-01    rms(broyden)= 0.20098E-01
  rms(prec ) = 0.26092E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6578
  2.4690  1.1077  1.1077  1.9471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.48657729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95171664
  PAW double counting   =      3509.18778898    -3517.74818794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.15411734
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05641047 eV

  energy without entropy =      -82.05641047  energy(sigma->0) =      -82.05641047


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




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


    POTLOK:  cpu time    0.1077: real time    0.1083
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    3.2743: real time    3.2834
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1409: real time    0.1413
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    3.5315: real time    3.5416

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) : 0.3805708E-02  (-0.2654870E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3938491 magnetization 

 Broyden mixing:
  rms(total) = 0.11225E-01    rms(broyden)= 0.11225E-01
  rms(prec ) = 0.17254E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6892
  2.3246  2.3246  1.0474  1.3748  1.3748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.44987325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99331814
  PAW double counting   =      3533.47541246    -3542.03238686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.23204175
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05260476 eV

  energy without entropy =      -82.05260476  energy(sigma->0) =      -82.05260476


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




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


    POTLOK:  cpu time    0.1092: real time    0.1097
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    3.0143: real time    3.0219
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1403: real time    0.1407
    MIXING:  cpu time    0.0057: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    3.2711: real time    3.2796

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.2001398E-02  (-0.3694004E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942833 magnetization 

 Broyden mixing:
  rms(total) = 0.87301E-02    rms(broyden)= 0.87301E-02
  rms(prec ) = 0.12085E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7564
  3.1205  2.5544  1.7182  1.0452  1.0500  1.0500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.53361605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01979492
  PAW double counting   =      3520.14890540    -3528.70011422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.17853990
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05060336 eV

  energy without entropy =      -82.05060336  energy(sigma->0) =      -82.05060336


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




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


    POTLOK:  cpu time    0.1082: real time    0.1088
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    2.9782: real time    2.9948
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1392: real time    0.1396
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.2354: real time    3.2530

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.2299739E-03  (-0.1725156E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3929040 magnetization 

 Broyden mixing:
  rms(total) = 0.44685E-02    rms(broyden)= 0.44684E-02
  rms(prec ) = 0.65308E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9473
  3.9147  2.6957  1.9073  1.9073  0.9504  1.1277  1.1277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.30026849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06059539
  PAW double counting   =      3524.44623689    -3532.99691122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.45299245
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05037339 eV

  energy without entropy =      -82.05037339  energy(sigma->0) =      -82.05037339


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




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


    POTLOK:  cpu time    0.1089: real time    0.1095
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    2.8349: real time    2.8424
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1411: real time    0.1416
    MIXING:  cpu time    0.0059: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    3.0942: real time    3.1030

 eigenvalue-minimisations  :  2756
 total energy-change (2. order) :-0.1463854E-02  (-0.5963243E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926279 magnetization 

 Broyden mixing:
  rms(total) = 0.34080E-02    rms(broyden)= 0.34079E-02
  rms(prec ) = 0.41496E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0343
  5.3519  2.4413  2.4413  1.7071  0.9379  1.1665  1.1143  1.1143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.37738586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06482526
  PAW double counting   =      3520.20543670    -3528.75296692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.38471290
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05183724 eV

  energy without entropy =      -82.05183724  energy(sigma->0) =      -82.05183724


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




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


    POTLOK:  cpu time    0.1094: real time    0.1099
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    2.9099: real time    2.9181
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1388: real time    0.1392
    MIXING:  cpu time    0.0060: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    3.1662: real time    3.1753

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.6819037E-03  (-0.1683863E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926891 magnetization 

 Broyden mixing:
  rms(total) = 0.14835E-02    rms(broyden)= 0.14835E-02
  rms(prec ) = 0.20130E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2145
  6.5361  3.0244  2.3562  2.1755  1.4399  1.1710  1.1710  0.9556  1.1008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.23047613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.07057874
  PAW double counting   =      3520.64049644    -3529.18938800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.53669669
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05251915 eV

  energy without entropy =      -82.05251915  energy(sigma->0) =      -82.05251915


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




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


    POTLOK:  cpu time    0.1080: real time    0.1085
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    2.7680: real time    2.7759
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1395: real time    0.1399
    MIXING:  cpu time    0.0061: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    3.0241: real time    3.0329

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.8472519E-03  (-0.1027620E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927248 magnetization 

 Broyden mixing:
  rms(total) = 0.81064E-03    rms(broyden)= 0.81064E-03
  rms(prec ) = 0.10217E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2284
  7.2051  3.3569  2.5093  2.0244  1.7399  1.1521  1.1521  1.1979  0.9550  0.9909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.25126677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06706778
  PAW double counting   =      3520.36835321    -3528.91773526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.51275185
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05336640 eV

  energy without entropy =      -82.05336640  energy(sigma->0) =      -82.05336640


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




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


    POTLOK:  cpu time    0.1077: real time    0.1082
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    2.8546: real time    2.8720
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1390: real time    0.1393
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.1101: real time    3.1286

 eigenvalue-minimisations  :  2788
 total energy-change (2. order) :-0.3662619E-03  (-0.2402185E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926827 magnetization 

 Broyden mixing:
  rms(total) = 0.69139E-03    rms(broyden)= 0.69139E-03
  rms(prec ) = 0.80252E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3932
  7.8208  4.3212  2.6073  2.6073  2.0478  1.5918  1.1541  1.1541  1.0837  1.0139
  0.9234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.55622449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06825752
  PAW double counting   =      3520.80911200    -3529.35865131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.20919287
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05373266 eV

  energy without entropy =      -82.05373266  energy(sigma->0) =      -82.05373266


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




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


    POTLOK:  cpu time    0.1212: real time    0.1218
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    2.6724: real time    2.6805
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1404: real time    0.1410
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    2.9426: real time    2.9519

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.3551127E-03  (-0.6829913E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926149 magnetization 

 Broyden mixing:
  rms(total) = 0.48178E-03    rms(broyden)= 0.48178E-03
  rms(prec ) = 0.51783E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3781
  7.9199  4.9731  2.7826  2.5663  1.8266  1.5740  1.5740  1.1703  1.1703  0.9426
  1.0189  1.0189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.69112176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06781233
  PAW double counting   =      3520.80624261    -3529.35496613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.07502131
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05408777 eV

  energy without entropy =      -82.05408777  energy(sigma->0) =      -82.05408777


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




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


    POTLOK:  cpu time    0.1069: real time    0.1074
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    2.9011: real time    2.9096
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1392: real time    0.1395
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    3.1561: real time    3.1655

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.5084549E-04  (-0.6107380E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926616 magnetization 

 Broyden mixing:
  rms(total) = 0.13015E-03    rms(broyden)= 0.13015E-03
  rms(prec ) = 0.17435E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3863
  8.1870  5.2434  2.9030  2.5983  2.0756  2.0756  1.2011  1.2011  1.2738  1.2738
  1.0545  0.9542  0.9806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.75142905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06762081
  PAW double counting   =      3520.73451661    -3529.28347568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.01433780
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05413862 eV

  energy without entropy =      -82.05413862  energy(sigma->0) =      -82.05413862


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




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


    POTLOK:  cpu time    0.1105: real time    0.1111
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    2.6842: real time    2.7011
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1386: real time    0.1390
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    2.9411: real time    2.9590

 eigenvalue-minimisations  :  2588
 total energy-change (2. order) :-0.4667414E-04  (-0.3923863E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926521 magnetization 

 Broyden mixing:
  rms(total) = 0.74326E-04    rms(broyden)= 0.74326E-04
  rms(prec ) = 0.10263E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3745
  8.0316  5.8780  3.0324  2.6109  2.6109  1.9130  1.5971  1.1940  1.1940  0.9402
  1.0409  1.0409  1.0795  1.0795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.76922449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06726623
  PAW double counting   =      3520.71199477    -3529.26098682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.99620148
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05418529 eV

  energy without entropy =      -82.05418529  energy(sigma->0) =      -82.05418529


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




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


    POTLOK:  cpu time    0.1080: real time    0.1086
    SETDIJ:  cpu time    0.0022: real time    0.0023
     EDDAV:  cpu time    2.8132: real time    2.8214
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1387: real time    0.1390
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.0692: real time    3.0783

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.1712943E-04  (-0.8625022E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926551 magnetization 

 Broyden mixing:
  rms(total) = 0.67857E-04    rms(broyden)= 0.67857E-04
  rms(prec ) = 0.82708E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3863
  8.1053  6.1974  3.5382  2.8093  2.4404  1.8759  1.8155  1.3578  1.3578  1.1605
  1.1605  1.1111  0.9737  0.9454  0.9454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.79834061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734854
  PAW double counting   =      3520.70774689    -3529.25680821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.96711551
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05420242 eV

  energy without entropy =      -82.05420242  energy(sigma->0) =      -82.05420242


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




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


    POTLOK:  cpu time    0.1085: real time    0.1091
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    2.4732: real time    2.4805
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1395: real time    0.1398
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    2.7324: real time    2.7406

 eigenvalue-minimisations  :  2316
 total energy-change (2. order) :-0.1202421E-04  (-0.4923108E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926512 magnetization 

 Broyden mixing:
  rms(total) = 0.27317E-04    rms(broyden)= 0.27317E-04
  rms(prec ) = 0.36952E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4450
  8.1024  6.9654  4.3586  2.8471  2.4062  2.4062  1.9395  1.5221  1.2051  1.2051
  1.1292  1.1292  1.0192  1.0192  0.9427  0.9220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.81835872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06733555
  PAW double counting   =      3520.68805713    -3529.23707043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94714447
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05421445 eV

  energy without entropy =      -82.05421445  energy(sigma->0) =      -82.05421445


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




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


    POTLOK:  cpu time    0.1089: real time    0.1094
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    2.5196: real time    2.6857
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1387: real time    0.1390
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    2.7778: real time    2.9448

 eigenvalue-minimisations  :  2340
 total energy-change (2. order) :-0.4666453E-05  (-0.9944777E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926473 magnetization 

 Broyden mixing:
  rms(total) = 0.35416E-04    rms(broyden)= 0.35416E-04
  rms(prec ) = 0.38433E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4878
  7.9451  7.6337  4.7782  2.9879  2.5506  2.5506  1.8671  1.8671  1.4225  1.1807
  1.1807  1.2409  1.2409  0.9948  0.9575  0.9575  0.9365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83035957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06735934
  PAW double counting   =      3520.71816937    -3529.26715320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93520154
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05421911 eV

  energy without entropy =      -82.05421911  energy(sigma->0) =      -82.05421911


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




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


    POTLOK:  cpu time    0.1087: real time    0.1094
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    2.4888: real time    2.4958
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1409: real time    0.1414
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    2.7482: real time    2.7565

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.2661524E-05  (-0.4011351E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926520 magnetization 

 Broyden mixing:
  rms(total) = 0.12254E-04    rms(broyden)= 0.12254E-04
  rms(prec ) = 0.13494E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5106
  8.2914  7.9722  5.2933  3.3964  2.6985  2.5189  2.0137  2.0137  1.4066  1.1751
  1.1751  1.2165  1.2165  1.0046  0.9750  0.9523  0.9359  0.9359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83764910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734731
  PAW double counting   =      3520.71430984    -3529.26330968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92788662
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422177 eV

  energy without entropy =      -82.05422177  energy(sigma->0) =      -82.05422177


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




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


    POTLOK:  cpu time    0.1092: real time    0.1098
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    2.3773: real time    2.3835
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1408: real time    0.1411
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    2.6370: real time    2.6442

 eigenvalue-minimisations  :  2124
 total energy-change (2. order) :-0.6525165E-06  (-0.6073666E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926507 magnetization 

 Broyden mixing:
  rms(total) = 0.71776E-05    rms(broyden)= 0.71775E-05
  rms(prec ) = 0.77142E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5394
  8.5106  8.5106  5.5703  3.7809  2.7992  2.3983  2.3983  1.8784  1.5723  1.2975
  1.2975  1.1500  1.1500  1.0386  1.0386  0.9512  0.9082  0.9988  0.9988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83947051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736126
  PAW double counting   =      3520.71481334    -3529.26381629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92607672
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422243 eV

  energy without entropy =      -82.05422243  energy(sigma->0) =      -82.05422243


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




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


    POTLOK:  cpu time    0.1096: real time    0.1101
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    2.2732: real time    2.2803
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1385: real time    0.1390
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    2.5313: real time    2.5394

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.2849852E-06  (-0.1822348E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926504 magnetization 

 Broyden mixing:
  rms(total) = 0.51024E-05    rms(broyden)= 0.51024E-05
  rms(prec ) = 0.53659E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5158
  8.9886  8.3034  5.6990  3.9098  2.7782  2.5222  2.3352  1.8296  1.8296  1.3937
  1.3937  1.1493  1.1493  1.0964  1.0964  1.0233  1.0233  0.9529  0.9212  0.9212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84016217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736860
  PAW double counting   =      3520.71272276    -3529.26172705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92539134
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422271 eV

  energy without entropy =      -82.05422271  energy(sigma->0) =      -82.05422271


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




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


    POTLOK:  cpu time    0.1096: real time    0.1103
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    2.4039: real time    2.4198
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1388: real time    0.1391
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    2.6625: real time    2.6795

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.9616588E-07  (-0.6997040E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926502 magnetization 

 Broyden mixing:
  rms(total) = 0.17142E-05    rms(broyden)= 0.17142E-05
  rms(prec ) = 0.18341E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5219
  9.3058  8.2881  5.8238  4.1606  2.7918  2.6370  2.5903  2.2259  1.8162  1.3031
  1.3031  1.1536  1.1536  1.1954  1.1954  1.2320  1.0413  0.9497  0.9497  0.9217
  0.9217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84000126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736561
  PAW double counting   =      3520.71089227    -3529.25989338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92555253
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422281 eV

  energy without entropy =      -82.05422281  energy(sigma->0) =      -82.05422281


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




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


    POTLOK:  cpu time    0.1103: real time    0.1108
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    2.2305: real time    2.2368
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1384: real time    0.1389
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    2.4897: real time    2.4972

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.4380809E-07  (-0.4128137E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926501 magnetization 

 Broyden mixing:
  rms(total) = 0.81099E-06    rms(broyden)= 0.81097E-06
  rms(prec ) = 0.84971E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4872
  9.3983  8.2673  5.8790  4.2682  3.0552  2.6511  2.4527  2.2017  1.8020  1.5118
  1.3625  1.3625  1.1881  1.1881  1.1629  1.1629  1.0195  1.0195  0.9745  0.9342
  0.9286  0.9286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83985973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736252
  PAW double counting   =      3520.71164436    -3529.26064530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92569120
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422285 eV

  energy without entropy =      -82.05422285  energy(sigma->0) =      -82.05422285


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




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


    POTLOK:  cpu time    0.1110: real time    0.1115
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    2.4053: real time    2.4125
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    2.5184: real time    2.5261

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.8042207E-08  (-0.6576007E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926501 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83982718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736166
  PAW double counting   =      3520.71157558    -3529.26057651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92572290
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422286 eV

  energy without entropy =      -82.05422286  energy(sigma->0) =      -82.05422286


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




 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 :  -3.0756     XC(G=0):  -1.9606     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       1.3707      0.00000
     24       1.5913      0.00000
     25       1.9582      0.00000
     26       2.3802      0.00000
     27       2.4707      0.00000
     28       2.6970      0.00000

 k-point     2 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6317      2.00000
      2     -21.3195      2.00000
      3     -20.9006      2.00000
      4     -20.5885      2.00000
      5     -16.6986      2.00000
      6     -15.8482      2.00000
      7     -15.2472      2.00000
      8     -13.3061      2.00000
      9     -12.5673      2.00000
     10     -11.8273      2.00000
     11     -10.9596      2.00000
     12     -10.7250      2.00000
     13      -9.9787      2.00000
     14      -9.4610      2.00000
     15      -8.6370      2.00000
     16      -7.8179      2.00000
     17      -5.0545      2.00000
     18      -4.1279      2.00000
     19      -3.8679      2.00000
     20      -3.2417      2.00000
     21       0.5544      0.00000
     22       0.6511      0.00000
     23       1.4855      0.00000
     24       1.7018      0.00000
     25       2.0665      0.00000
     26       2.4796      0.00000
     27       2.7212      0.00000
     28       2.9031      0.00000

 k-point     3 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3784      2.00000
      2     -21.8271      2.00000
      3     -21.1410      2.00000
      4     -20.4841      2.00000
      5     -16.5025      2.00000
      6     -15.9511      2.00000
      7     -15.5164      2.00000
      8     -12.9589      2.00000
      9     -12.3699      2.00000
     10     -11.0460      2.00000
     11     -10.7703      2.00000
     12     -10.1942      2.00000
     13     -10.0292      2.00000
     14      -9.7992      2.00000
     15      -9.0313      2.00000
     16      -8.1017      2.00000
     17      -4.9051      2.00000
     18      -4.4147      2.00000
     19      -4.2344      2.00000
     20      -3.4512      2.00000
     21       0.7925      0.00000
     22       0.9472      0.00000
     23       1.8305      0.00000
     24       2.0366      0.00000
     25       2.3947      0.00000
     26       2.7836      0.00000
     27       3.1660      0.00000
     28       3.3410      0.00000

 k-point     4 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9591      2.00000
      2     -22.7835      2.00000
      3     -20.8754      2.00000
      4     -20.3823      2.00000
      5     -17.0736      2.00000
      6     -16.6454      2.00000
      7     -14.1968      2.00000
      8     -12.5173      2.00000
      9     -12.1108      2.00000
     10     -10.8408      2.00000
     11     -10.6083      2.00000
     12     -10.5822      2.00000
     13      -9.6921      2.00000
     14      -9.4075      2.00000
     15      -9.3368      2.00000
     16      -8.4483      2.00000
     17      -4.8329      2.00000
     18      -4.6741      2.00000
     19      -4.6562      2.00000
     20      -3.7447      2.00000
     21       1.2258      0.00000
     22       1.4625      0.00000
     23       2.4069      0.00000
     24       2.5968      0.00000
     25       2.9505      0.00000
     26       3.1919      0.00000
     27       3.3184      0.00000
     28       3.4678      0.00000

 k-point     5 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3791      2.00000
      2     -23.6479      2.00000
      3     -20.5892      2.00000
      4     -20.3969      2.00000
      5     -17.3238      2.00000
      6     -17.1531      2.00000
      7     -12.9742      2.00000
      8     -12.1444      2.00000
      9     -11.9790      2.00000
     10     -11.3764      2.00000
     11     -10.9325      2.00000
     12     -10.7214      2.00000
     13      -9.3201      2.00000
     14      -9.1488      2.00000
     15      -8.9835      2.00000
     16      -8.8775      2.00000
     17      -5.0949      2.00000
     18      -5.0166      2.00000
     19      -4.3565      2.00000
     20      -4.0536      2.00000
     21       1.8411      0.00000
     22       2.1934      0.00000
     23       2.5514      0.00000
     24       3.0981      0.00000
     25       3.1098      0.00000
     26       3.2148      0.00000
     27       3.3636      0.00000
     28       3.4318      0.00000

 k-point     6 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -25.6486      2.00000
      2     -21.8977      2.00000
      3     -20.3718      2.00000
      4     -20.1795      2.00000
      5     -17.2352      2.00000
      6     -15.9960      2.00000
      7     -14.3602      2.00000
      8     -13.3978      2.00000
      9     -12.8404      2.00000
     10     -12.4543      2.00000
     11     -10.9801      2.00000
     12     -10.7114      2.00000
     13      -9.8809      2.00000
     14      -9.2481      2.00000
     15      -8.6405      2.00000
     16      -7.6613      2.00000
     17      -5.1610      2.00000
     18      -4.0714      2.00000
     19      -3.7707      2.00000
     20      -3.2291      2.00000
     21       0.5406      0.00000
     22       0.6112      0.00000
     23       1.4675      0.00000
     24       1.6865      0.00000
     25       2.0302      0.00000
     26       2.4718      0.00000
     27       2.5451      0.00000
     28       2.5834      0.00000

 k-point     7 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -25.5640      2.00000
      2     -21.8288      2.00000
      3     -20.8447      2.00000
      4     -20.1640      2.00000
      5     -16.6785      2.00000
      6     -16.2971      2.00000
      7     -14.7250      2.00000
      8     -13.1950      2.00000
      9     -12.7564      2.00000
     10     -12.0867      2.00000
     11     -10.9465      2.00000
     12     -10.4133      2.00000
     13      -9.9364      2.00000
     14      -9.3868      2.00000
     15      -8.7673      2.00000
     16      -7.7742      2.00000
     17      -5.1242      2.00000
     18      -4.1518      2.00000
     19      -3.9102      2.00000
     20      -3.3084      2.00000
     21       0.6149      0.00000
     22       0.7043      0.00000
     23       1.5821      0.00000
     24       1.7974      0.00000
     25       2.1354      0.00000
     26       2.5705      0.00000
     27       2.7310      0.00000
     28       2.7985      0.00000

 k-point     8 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -25.3110      2.00000
      2     -21.7676      2.00000
      3     -21.6268      2.00000
      4     -20.1518      2.00000
      5     -16.8493      2.00000
      6     -15.5254      2.00000
      7     -15.4507      2.00000
      8     -12.8258      2.00000
      9     -12.5124      2.00000
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 k-point     9 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
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     25       2.9978      0.00000
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 k-point    10 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
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     21       1.9101      0.00000
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     23       2.5840      0.00000
     24       3.1028      0.00000
     25       3.1643      0.00000
     26       3.3076      0.00000
     27       3.4375      0.00000
     28       3.5380      0.00000

 k-point    11 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1     -24.3133      2.00000
      2     -23.5835      2.00000
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     17      -5.1002      2.00000
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     19      -4.4735      2.00000
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     21       1.9100      0.00000
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     24       3.1030      0.00000
     25       3.1648      0.00000
     26       3.3076      0.00000
     27       3.4370      0.00000
     28       3.5381      0.00000

 k-point    12 :      -0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1     -24.8924      2.00000
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     20      -3.8347      2.00000
     21       1.2944      0.00000
     22       1.4956      0.00000
     23       2.5016      0.00000
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     25       2.9977      0.00000
     26       3.0776      0.00000
     27       3.4461      0.00000
     28       3.6632      0.00000

 k-point    13 :      -0.2222    0.1111    0.0000
  band No.  band energies     occupation 
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     10     -11.2832      2.00000
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     25       2.4548      0.00000
     26       2.8740      0.00000
     27       3.1448      0.00000
     28       3.1791      0.00000

 k-point    14 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
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 k-point    15 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
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 k-point    16 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
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 k-point    17 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
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     21       1.0627      0.00000
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     26       3.1038      0.00000
     27       3.1270      0.00000
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 k-point    18 :       0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1     -24.6933      2.00000
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     21       1.5096      0.00000
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     27       3.6017      0.00000
     28       3.7347      0.00000

 k-point    19 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1     -24.1173      2.00000
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     10     -11.0664      2.00000
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     21       2.1241      0.00000
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     27       3.6732      0.00000
     28       3.8315      0.00000

 k-point    20 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1     -24.1173      2.00000
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     21       2.1239      0.00000
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     23       2.7160      0.00000
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     25       3.3329      0.00000
     26       3.5736      0.00000
     27       3.6728      0.00000
     28       3.8310      0.00000

 k-point    21 :      -0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1     -24.6933      2.00000
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     10     -11.6605      2.00000
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     14      -9.2776      2.00000
     15      -8.8898      2.00000
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     18      -4.8671      2.00000
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     20      -4.0772      2.00000
     21       1.5093      0.00000
     22       1.6050      0.00000
     23       2.7809      0.00000
     24       2.9166      0.00000
     25       3.0266      0.00000
     26       3.1145      0.00000
     27       3.6019      0.00000
     28       3.7310      0.00000

 k-point    22 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -25.1099      2.00000
      2     -22.3655      2.00000
      3     -21.5915      2.00000
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     10     -11.6361      2.00000
     11     -11.3019      2.00000
     12      -9.8715      2.00000
     13      -9.6160      2.00000
     14      -9.2193      2.00000
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     16      -8.0002      2.00000
     17      -5.2006      2.00000
     18      -4.4796      2.00000
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     20      -3.7444      2.00000
     21       1.0625      0.00000
     22       1.1379      0.00000
     23       2.2123      0.00000
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     25       2.6148      0.00000
     26       3.1032      0.00000
     27       3.1273      0.00000
     28       3.2291      0.00000

 k-point    23 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -25.3618      2.00000
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     10     -12.2723      2.00000
     11     -11.0211      2.00000
     12      -9.9004      2.00000
     13      -9.8726      2.00000
     14      -9.1588      2.00000
     15      -9.0648      2.00000
     16      -7.7110      2.00000
     17      -5.2671      2.00000
     18      -4.2228      2.00000
     19      -4.0705      2.00000
     20      -3.4995      2.00000
     21       0.8096      0.00000
     22       0.8715      0.00000
     23       1.8715      0.00000
     24       2.0855      0.00000
     25       2.3278      0.00000
     26       2.8227      0.00000
     27       2.8427      0.00000
     28       2.8837      0.00000

 k-point    24 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.1122      2.00000
      2     -23.4080      2.00000
      3     -19.9708      2.00000
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     10     -11.9866      2.00000
     11     -11.1158      2.00000
     12      -9.9534      2.00000
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     14      -9.4268      2.00000
     15      -8.7336      2.00000
     16      -7.6636      2.00000
     17      -5.2952      2.00000
     18      -4.3159      2.00000
     19      -4.1750      2.00000
     20      -3.6785      2.00000
     21       1.0766      0.00000
     22       1.1252      0.00000
     23       2.2411      0.00000
     24       2.4537      0.00000
     25       2.5636      0.00000
     26       2.7823      0.00000
     27       3.0189      0.00000
     28       3.1890      0.00000

 k-point    25 :       0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.0286      2.00000
      2     -23.3292      2.00000
      3     -20.4195      2.00000
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      8     -13.3729      2.00000
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     10     -11.8145      2.00000
     11     -11.3196      2.00000
     12      -9.9136      2.00000
     13      -9.5406      2.00000
     14      -9.3948      2.00000
     15      -8.7578      2.00000
     16      -7.7170      2.00000
     17      -5.3256      2.00000
     18      -4.4050      2.00000
     19      -4.2804      2.00000
     20      -3.7782      2.00000
     21       1.1613      0.00000
     22       1.2079      0.00000
     23       2.3525      0.00000
     24       2.5672      0.00000
     25       2.6515      0.00000
     26       2.9208      0.00000
     27       3.0496      0.00000
     28       3.2220      0.00000

 k-point    26 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.7787      2.00000
      2     -23.0945      2.00000
      3     -21.3070      2.00000
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     10     -11.8345      2.00000
     11     -11.4718      2.00000
     12      -9.7900      2.00000
     13      -9.3994      2.00000
     14      -9.3170      2.00000
     15      -8.7370      2.00000
     16      -7.9554      2.00000
     17      -5.3592      2.00000
     18      -4.6910      2.00000
     19      -4.5331      2.00000
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     21       1.4272      0.00000
     22       1.4524      0.00000
     23       2.6783      0.00000
     24       2.8864      0.00000
     25       2.9043      0.00000
     26       3.0413      0.00000
     27       3.1155      0.00000
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 k-point    27 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.3656      2.00000
      2     -22.7095      2.00000
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     10     -11.6039      2.00000
     11     -10.9496      2.00000
     12      -9.6800      2.00000
     13      -9.5797      2.00000
     14      -9.2331      2.00000
     15      -8.6883      2.00000
     16      -8.4118      2.00000
     17      -5.3091      2.00000
     18      -5.0493      2.00000
     19      -4.8991      2.00000
     20      -4.3969      2.00000
     21       1.8768      0.00000
     22       1.8812      0.00000
     23       2.8655      0.00000
     24       3.1701      0.00000
     25       3.3288      0.00000
     26       3.4793      0.00000
     27       3.5263      0.00000
     28       3.9051      0.00000

 k-point    28 :       0.4444    0.3333    0.0000
  band No.  band energies     occupation 
      1     -23.7952      2.00000
      2     -23.0780      2.00000
      3     -22.1854      2.00000
      4     -21.5433      2.00000
      5     -16.1151      2.00000
      6     -15.4859      2.00000
      7     -14.1226      2.00000
      8     -13.3766      2.00000
      9     -10.9837      2.00000
     10     -10.9486      2.00000
     11     -10.6155      2.00000
     12     -10.0205      2.00000
     13      -9.5124      2.00000
     14      -9.0838      2.00000
     15      -8.9642      2.00000
     16      -8.8372      2.00000
     17      -5.2773      2.00000
     18      -5.2193      2.00000
     19      -5.1178      2.00000
     20      -4.7832      2.00000
     21       2.4886      0.00000
     22       2.5058      0.00000
     23       2.9635      0.00000
     24       3.2430      0.00000
     25       3.5821      0.00000
     26       3.9209      0.00000
     27       3.9975      0.00000
     28       4.1103      0.00000

 k-point    29 :      -0.4444    0.3333    0.0000
  band No.  band energies     occupation 
      1     -23.7952      2.00000
      2     -23.0780      2.00000
      3     -22.1854      2.00000
      4     -21.5433      2.00000
      5     -16.1147      2.00000
      6     -15.4863      2.00000
      7     -14.1224      2.00000
      8     -13.3769      2.00000
      9     -10.9841      2.00000
     10     -10.9487      2.00000
     11     -10.6151      2.00000
     12     -10.0202      2.00000
     13      -9.5111      2.00000
     14      -9.0833      2.00000
     15      -8.9653      2.00000
     16      -8.8379      2.00000
     17      -5.2754      2.00000
     18      -5.2211      2.00000
     19      -5.1192      2.00000
     20      -4.7819      2.00000
     21       2.4885      0.00000
     22       2.5057      0.00000
     23       2.9632      0.00000
     24       3.2433      0.00000
     25       3.5821      0.00000
     26       3.9209      0.00000
     27       3.9977      0.00000
     28       4.1100      0.00000

 k-point    30 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.3656      2.00000
      2     -22.7095      2.00000
      3     -22.2340      2.00000
      4     -20.8246      2.00000
      5     -16.5925      2.00000
      6     -14.8944      2.00000
      7     -14.7457      2.00000
      8     -12.6933      2.00000
      9     -11.9653      2.00000
     10     -11.6048      2.00000
     11     -10.9478      2.00000
     12      -9.6788      2.00000
     13      -9.5794      2.00000
     14      -9.2337      2.00000
     15      -8.6890      2.00000
     16      -8.4124      2.00000
     17      -5.3106      2.00000
     18      -5.0477      2.00000
     19      -4.9004      2.00000
     20      -4.3958      2.00000
     21       1.8767      0.00000
     22       1.8809      0.00000
     23       2.8653      0.00000
     24       3.1702      0.00000
     25       3.3288      0.00000
     26       3.4793      0.00000
     27       3.5252      0.00000
     28       3.9053      0.00000

 k-point    31 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.7787      2.00000
      2     -23.0945      2.00000
      3     -21.3070      2.00000
      4     -20.1132      2.00000
      5     -16.8816      2.00000
      6     -15.7442      2.00000
      7     -13.9510      2.00000
      8     -13.0256      2.00000
      9     -12.4992      2.00000
     10     -11.8346      2.00000
     11     -11.4697      2.00000
     12      -9.7884      2.00000
     13      -9.4002      2.00000
     14      -9.3182      2.00000
     15      -8.7368      2.00000
     16      -7.9557      2.00000
     17      -5.3605      2.00000
     18      -4.6898      2.00000
     19      -4.5339      2.00000
     20      -4.0414      2.00000
     21       1.4269      0.00000
     22       1.4524      0.00000
     23       2.6783      0.00000
     24       2.8867      0.00000
     25       2.9041      0.00000
     26       3.0411      0.00000
     27       3.1147      0.00000
     28       3.4964      0.00000

 k-point    32 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.0286      2.00000
      2     -23.3292      2.00000
      3     -20.4195      2.00000
      4     -19.5642      2.00000
      5     -16.9595      2.00000
      6     -16.6155      2.00000
      7     -13.5507      2.00000
      8     -13.3732      2.00000
      9     -13.2162      2.00000
     10     -11.8127      2.00000
     11     -11.3199      2.00000
     12      -9.9123      2.00000
     13      -9.5415      2.00000
     14      -9.3957      2.00000
     15      -8.7573      2.00000
     16      -7.7171      2.00000
     17      -5.3264      2.00000
     18      -4.4045      2.00000
     19      -4.2807      2.00000
     20      -3.7777      2.00000
     21       1.1612      0.00000
     22       1.2079      0.00000
     23       2.3525      0.00000
     24       2.5672      0.00000
     25       2.6514      0.00000
     26       2.9208      0.00000
     27       3.0501      0.00000
     28       3.2212      0.00000

 k-point    33 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -24.6535      2.00000
      2     -24.0800      2.00000
      3     -19.6748      2.00000
      4     -19.4140      2.00000
      5     -17.0317      2.00000
      6     -17.0278      2.00000
      7     -13.9962      2.00000
      8     -13.9936      2.00000
      9     -12.1314      2.00000
     10     -11.5293      2.00000
     11     -11.2574      2.00000
     12     -10.5021      2.00000
     13      -9.5169      2.00000
     14      -9.5131      2.00000
     15      -8.2932      2.00000
     16      -7.8877      2.00000
     17      -5.1012      2.00000
     18      -4.7208      2.00000
     19      -4.1596      2.00000
     20      -3.9634      2.00000
     21       1.5634      0.00000
     22       1.6454      0.00000
     23       2.3710      0.00000
     24       2.5049      0.00000
     25       2.9539      0.00000
     26       3.1430      0.00000
     27       3.3265      0.00000
     28       3.4899      0.00000

 k-point    34 :       0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1     -24.5709      2.00000
      2     -23.9990      2.00000
      3     -20.0900      2.00000
      4     -19.7568      2.00000
      5     -16.8563      2.00000
      6     -16.6897      2.00000
      7     -13.7399      2.00000
      8     -13.6608      2.00000
      9     -12.4882      2.00000
     10     -11.8360      2.00000
     11     -11.0958      2.00000
     12     -10.3748      2.00000
     13      -9.4566      2.00000
     14      -9.4255      2.00000
     15      -8.2768      2.00000
     16      -7.8959      2.00000
     17      -5.1709      2.00000
     18      -4.8144      2.00000
     19      -4.2550      2.00000
     20      -4.0646      2.00000
     21       1.6537      0.00000
     22       1.7318      0.00000
     23       2.4467      0.00000
     24       2.5877      0.00000
     25       3.0617      0.00000
     26       3.2506      0.00000
     27       3.3079      0.00000
     28       3.5131      0.00000

 k-point    35 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1     -24.3241      2.00000
      2     -23.7570      2.00000
      3     -20.9322      2.00000
      4     -20.5051      2.00000
      5     -16.4847      2.00000
      6     -16.0636      2.00000
      7     -13.2319      2.00000
      8     -13.0396      2.00000
      9     -12.7686      2.00000
     10     -12.4624      2.00000
     11     -10.8163      2.00000
     12     -10.1506      2.00000
     13      -9.3274      2.00000
     14      -9.2963      2.00000
     15      -8.3103      2.00000
     16      -8.0357      2.00000
     17      -5.3214      2.00000
     18      -5.0550      2.00000
     19      -4.5062      2.00000
     20      -4.3290      2.00000
     21       1.9302      0.00000
     22       1.9750      0.00000
     23       2.6473      0.00000
     24       2.7148      0.00000
     25       3.1373      0.00000
     26       3.3928      0.00000
     27       3.4258      0.00000
     28       3.6155      0.00000

 k-point    36 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1     -23.9167      2.00000
      2     -23.3582      2.00000
      3     -21.8279      2.00000
      4     -21.3415      2.00000
      5     -16.0150      2.00000
      6     -15.4266      2.00000
      7     -14.0094      2.00000
      8     -13.3059      2.00000
      9     -11.8993      2.00000
     10     -11.6854      2.00000
     11     -10.4995      2.00000
     12      -9.9463      2.00000
     13      -9.2980      2.00000
     14      -9.2044      2.00000
     15      -8.5426      2.00000
     16      -8.4411      2.00000
     17      -5.4345      2.00000
     18      -5.3201      2.00000
     19      -4.8674      2.00000
     20      -4.6910      2.00000
     21       2.3588      0.00000
     22       2.3839      0.00000
     23       2.7796      0.00000
     24       2.9627      0.00000
     25       3.3941      0.00000
     26       3.6398      0.00000
     27       3.9807      0.00000
     28       4.1650      0.00000

 k-point    37 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1     -23.3551      2.00000
      2     -22.8107      2.00000
      3     -22.6514      2.00000
      4     -22.1292      2.00000
      5     -15.4427      2.00000
      6     -14.7690      2.00000
      7     -14.7668      2.00000
      8     -14.0583      2.00000
      9     -10.7842      2.00000
     10     -10.6917      2.00000
     11     -10.2831      2.00000
     12     -10.0080      2.00000
     13      -9.3540      2.00000
     14      -9.1352      2.00000
     15      -9.0064      2.00000
     16      -8.9506      2.00000
     17      -5.4203      2.00000
     18      -5.3728      2.00000
     19      -5.2377      2.00000
     20      -5.0860      2.00000
     21       2.9550      0.00000
     22       2.9782      0.00000
     23       3.2141      0.00000
     24       3.4981      0.00000
     25       3.6398      0.00000
     26       3.7708      0.00000
     27       4.1161      0.00000
     28       4.1690      0.00000

 k-point    38 :      -0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1     -23.3551      2.00000
      2     -22.8107      2.00000
      3     -22.6514      2.00000
      4     -22.1292      2.00000
      5     -15.4425      2.00000
      6     -14.7692      2.00000
      7     -14.7669      2.00000
      8     -14.0582      2.00000
      9     -10.7839      2.00000
     10     -10.6928      2.00000
     11     -10.2815      2.00000
     12     -10.0085      2.00000
     13      -9.3537      2.00000
     14      -9.1343      2.00000
     15      -9.0070      2.00000
     16      -8.9514      2.00000
     17      -5.4187      2.00000
     18      -5.3743      2.00000
     19      -5.2392      2.00000
     20      -5.0846      2.00000
     21       2.9552      0.00000
     22       2.9782      0.00000
     23       3.2137      0.00000
     24       3.4977      0.00000
     25       3.6399      0.00000
     26       3.7706      0.00000
     27       4.1164      0.00000
     28       4.1692      0.00000

 k-point    39 :      -0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1     -23.9167      2.00000
      2     -23.3582      2.00000
      3     -21.8278      2.00000
      4     -21.3415      2.00000
      5     -16.0148      2.00000
      6     -15.4266      2.00000
      7     -14.0098      2.00000
      8     -13.3059      2.00000
      9     -11.8992      2.00000
     10     -11.6859      2.00000
     11     -10.4980      2.00000
     12      -9.9468      2.00000
     13      -9.2984      2.00000
     14      -9.2039      2.00000
     15      -8.5427      2.00000
     16      -8.4415      2.00000
     17      -5.4360      2.00000
     18      -5.3186      2.00000
     19      -4.8686      2.00000
     20      -4.6899      2.00000
     21       2.3591      0.00000
     22       2.3836      0.00000
     23       2.7793      0.00000
     24       2.9625      0.00000
     25       3.3941      0.00000
     26       3.6398      0.00000
     27       3.9807      0.00000
     28       4.1650      0.00000

 k-point    40 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1     -24.3241      2.00000
      2     -23.7570      2.00000
      3     -20.9322      2.00000
      4     -20.5052      2.00000
      5     -16.4845      2.00000
      6     -16.0637      2.00000
      7     -13.2322      2.00000
      8     -13.0398      2.00000
      9     -12.7690      2.00000
     10     -12.4620      2.00000
     11     -10.8148      2.00000
     12     -10.1511      2.00000
     13      -9.3271      2.00000
     14      -9.2970      2.00000
     15      -8.3100      2.00000
     16      -8.0359      2.00000
     17      -5.3227      2.00000
     18      -5.0537      2.00000
     19      -4.5071      2.00000
     20      -4.3281      2.00000
     21       1.9299      0.00000
     22       1.9751      0.00000
     23       2.6476      0.00000
     24       2.7145      0.00000
     25       3.1370      0.00000
     26       3.3929      0.00000
     27       3.4259      0.00000
     28       3.6155      0.00000

 k-point    41 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1     -24.5709      2.00000
      2     -23.9990      2.00000
      3     -20.0900      2.00000
      4     -19.7568      2.00000
      5     -16.8562      2.00000
      6     -16.6898      2.00000
      7     -13.7399      2.00000
      8     -13.6609      2.00000
      9     -12.4889      2.00000
     10     -11.8359      2.00000
     11     -11.0945      2.00000
     12     -10.3752      2.00000
     13      -9.4565      2.00000
     14      -9.4261      2.00000
     15      -8.2765      2.00000
     16      -7.8960      2.00000
     17      -5.1717      2.00000
     18      -4.8137      2.00000
     19      -4.2555      2.00000
     20      -4.0641      2.00000
     21       1.6535      0.00000
     22       1.7319      0.00000
     23       2.4470      0.00000
     24       2.5875      0.00000
     25       3.0617      0.00000
     26       3.2505      0.00000
     27       3.3076      0.00000
     28       3.5132      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    0.1389: real time    0.1393
    FORLOC:  cpu time    0.0156: real time    0.0157
    FORNL :  cpu time    0.2243: real time    0.2249
    STRESS:  cpu time    1.0854: real time    1.0887
    FORCOR:  cpu time    0.1268: real time    0.1272
    FORHAR:  cpu time    0.0395: real time    0.0396
    MIXING:  cpu time    0.0097: real time    0.0097
    OFIELD:  cpu time    0.0001: real time    0.0002

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

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

 E6    (eV) :    -0.6525
 E8    (eV) :    -0.2485
 % E8        : 27.58
    FORVDW:  cpu time    0.0377: real time    0.0393

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.77444    13.77444    13.77444
  Ewald   17107.69514 16946.03860-18207.06979     0.05282     0.00134     0.05513
  Hartree 17151.10879 17062.16684-16929.43578     0.01168     0.00460     0.00315
  E(xc)    -159.06731  -159.45750  -160.64153     0.00029    -0.00008     0.00078
  Local  -34708.08137-34466.66444 34638.02905    -0.05337    -0.00810    -0.04832
  n-local   -72.80709   -76.10577   -84.34884    -0.00017    -0.00015     0.00244
  augment     2.67490     3.06822     4.41071    -0.00024     0.00003    -0.00043
  Kinetic   664.16590   676.79482   723.36808    -0.00706     0.00748    -0.05042
  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      -1.45334    -1.31926    -2.12863     0.00396     0.00513    -0.03768
  in kB      -4.50253    -4.08713    -6.59463     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   -.477E-06 0.896E-07 -.149E-05
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   -.586E-06 0.667E-06 0.137E-05
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   -.739E-06 -.998E-06 0.163E-05
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.467E+01   0.142E-06 0.295E-06 -.153E-05
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   0.244E-06 0.439E-06 -.154E-05
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   0.195E-06 -.348E-06 0.141E-05
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   0.245E-06 0.406E-06 0.158E-05
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   0.248E-06 -.422E-06 -.154E-05
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   -.414E-06 0.646E-06 -.372E-05
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   0.147E-06 -.769E-06 0.370E-05
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   -.615E-06 0.325E-06 0.359E-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   -.307E-06 -.544E-06 -.437E-05
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.184E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.184E-01 0.280E-01   -.192E-05 -.215E-06 -.920E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105906      0.098129     -0.318252
      0.30600      0.32863      0.72962         0.104061     -0.098995      0.323813
      2.30637      1.72224      0.72934         0.107272      0.103184      0.321957
      0.30556      2.48293     29.52288         0.105129     -0.100102     -0.314799
      2.61130      4.30467     28.53534        -0.119047     -0.168472      0.378139
      0.61257      4.21063      1.71905        -0.128804      0.166843     -0.391066
      2.61224      2.14992      1.71825        -0.127358     -0.167941     -0.385193
      0.60995      2.05639     28.53308        -0.117069      0.165496      0.388554
      0.83485      3.83389     29.60436         0.020843     -0.027059      0.157706
      2.83576      0.37109      0.64941         0.012107      0.027937     -0.161802
      0.83513      1.67963      0.64805         0.017143     -0.028334     -0.157345
      2.83535      2.52539     29.60394         0.019818      0.029313      0.158289
 -----------------------------------------------------------------------------------
    total drift:                                0.000178      0.000001     -0.000073


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95527006 eV

  energy  without entropy=      -82.95527006  energy(sigma->0) =      -82.95527006
  enthalpy is  TOTEN    =       -82.95494728 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1152: real time    0.1155


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


     LOOP+:  cpu time   86.7208: real time   87.2074
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   113390. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      26820. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      30692. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       89.570
                            User time (sec):       88.538
                          System time (sec):        1.033
                         Elapsed time (sec):       90.103
  
                   Maximum memory used (kb):      163928.
                   Average memory used (kb):           0.
  
                          Minor page faults:        76621
                          Major page faults:            0
                 Voluntary context switches:         2483
