 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:07:14
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


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

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

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


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


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


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     34 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.125000  0.000000  0.000000      2.000000
  0.250000  0.000000  0.000000      2.000000
  0.375000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.125000  0.000000      2.000000
  0.125000  0.125000  0.000000      2.000000
  0.250000  0.125000  0.000000      2.000000
  0.375000  0.125000  0.000000      2.000000
  0.500000  0.125000  0.000000      2.000000
 -0.375000  0.125000  0.000000      2.000000
 -0.250000  0.125000  0.000000      2.000000
 -0.125000  0.125000  0.000000      2.000000
  0.000000  0.250000  0.000000      2.000000
  0.125000  0.250000  0.000000      2.000000
  0.250000  0.250000  0.000000      2.000000
  0.375000  0.250000  0.000000      2.000000
  0.500000  0.250000  0.000000      2.000000
 -0.375000  0.250000  0.000000      2.000000
 -0.250000  0.250000  0.000000      2.000000
 -0.125000  0.250000  0.000000      2.000000
  0.000000  0.375000  0.000000      2.000000
  0.125000  0.375000  0.000000      2.000000
  0.250000  0.375000  0.000000      2.000000
  0.375000  0.375000  0.000000      2.000000
  0.500000  0.375000  0.000000      2.000000
 -0.375000  0.375000  0.000000      2.000000
 -0.250000  0.375000  0.000000      2.000000
 -0.125000  0.375000  0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.125000  0.500000  0.000000      2.000000
  0.250000  0.500000  0.000000      2.000000
  0.375000  0.500000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.031241  0.000000  0.000000      2.000000
  0.062483  0.000000  0.000000      2.000000
  0.093724  0.000000  0.000000      2.000000
  0.124966  0.000000  0.000000      1.000000
  0.000000  0.029013  0.000000      2.000000
  0.031241  0.029013  0.000000      2.000000
  0.062483  0.029013  0.000000      2.000000
  0.093724  0.029013  0.000000      2.000000
  0.124966  0.029013  0.000000      2.000000
 -0.093724  0.029013  0.000000      2.000000
 -0.062483  0.029013  0.000000      2.000000
 -0.031241  0.029013  0.000000      2.000000
  0.000000  0.058025  0.000000      2.000000
  0.031241  0.058025  0.000000      2.000000
  0.062483  0.058025  0.000000      2.000000
  0.093724  0.058025  0.000000      2.000000
  0.124966  0.058025  0.000000      2.000000
 -0.093724  0.058025  0.000000      2.000000
 -0.062483  0.058025  0.000000      2.000000
 -0.031241  0.058025  0.000000      2.000000
  0.000000  0.087038  0.000000      2.000000
  0.031241  0.087038  0.000000      2.000000
  0.062483  0.087038  0.000000      2.000000
  0.093724  0.087038  0.000000      2.000000
  0.124966  0.087038  0.000000      2.000000
 -0.093724  0.087038  0.000000      2.000000
 -0.062483  0.087038  0.000000      2.000000
 -0.031241  0.087038  0.000000      2.000000
  0.000000  0.116051  0.000000      1.000000
  0.031241  0.116051  0.000000      2.000000
  0.062483  0.116051  0.000000      2.000000
  0.093724  0.116051  0.000000      2.000000
  0.124966  0.116051  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     34   k-points in BZ     NKDIM =     34   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       0.016
   0.03124145  0.00000000  0.00000000       0.031
   0.06248290  0.00000000  0.00000000       0.031
   0.09372435  0.00000000  0.00000000       0.031
   0.12496580  0.00000000  0.00000000       0.016
   0.00000000  0.02901275  0.00000000       0.031
   0.03124145  0.02901275  0.00000000       0.031
   0.06248290  0.02901275  0.00000000       0.031
   0.09372435  0.02901275  0.00000000       0.031
   0.12496580  0.02901275  0.00000000       0.031
  -0.09372435  0.02901275  0.00000000       0.031
  -0.06248290  0.02901275  0.00000000       0.031
  -0.03124145  0.02901275  0.00000000       0.031
   0.00000000  0.05802550  0.00000000       0.031
   0.03124145  0.05802550  0.00000000       0.031
   0.06248290  0.05802550  0.00000000       0.031
   0.09372435  0.05802550  0.00000000       0.031
   0.12496580  0.05802550  0.00000000       0.031
  -0.09372435  0.05802550  0.00000000       0.031
  -0.06248290  0.05802550  0.00000000       0.031
  -0.03124145  0.05802550  0.00000000       0.031
   0.00000000  0.08703825  0.00000000       0.031
   0.03124145  0.08703825  0.00000000       0.031
   0.06248290  0.08703825  0.00000000       0.031
   0.09372435  0.08703825  0.00000000       0.031
   0.12496580  0.08703825  0.00000000       0.031
  -0.09372435  0.08703825  0.00000000       0.031
  -0.06248290  0.08703825  0.00000000       0.031
  -0.03124145  0.08703825  0.00000000       0.031
   0.00000000  0.11605100  0.00000000       0.016
   0.03124145  0.11605100  0.00000000       0.031
   0.06248290  0.11605100  0.00000000       0.031
   0.09372435  0.11605100  0.00000000       0.031
   0.12496580  0.11605100  0.00000000       0.016
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.016
   0.12500000  0.00000000  0.00000000       0.031
   0.25000000  0.00000000  0.00000000       0.031
   0.37500000  0.00000000  0.00000000       0.031
   0.50000000  0.00000000  0.00000000       0.016
   0.00000000  0.12500000  0.00000000       0.031
   0.12500000  0.12500000  0.00000000       0.031
   0.25000000  0.12500000  0.00000000       0.031
   0.37500000  0.12500000  0.00000000       0.031
   0.50000000  0.12500000  0.00000000       0.031
  -0.37500000  0.12500000  0.00000000       0.031
  -0.25000000  0.12500000  0.00000000       0.031
  -0.12500000  0.12500000  0.00000000       0.031
   0.00000000  0.25000000  0.00000000       0.031
   0.12500000  0.25000000  0.00000000       0.031
   0.25000000  0.25000000  0.00000000       0.031
   0.37500000  0.25000000  0.00000000       0.031
   0.50000000  0.25000000  0.00000000       0.031
  -0.37500000  0.25000000  0.00000000       0.031
  -0.25000000  0.25000000  0.00000000       0.031
  -0.12500000  0.25000000  0.00000000       0.031
   0.00000000  0.37500000  0.00000000       0.031
   0.12500000  0.37500000  0.00000000       0.031
   0.25000000  0.37500000  0.00000000       0.031
   0.37500000  0.37500000  0.00000000       0.031
   0.50000000  0.37500000  0.00000000       0.031
  -0.37500000  0.37500000  0.00000000       0.031
  -0.25000000  0.37500000  0.00000000       0.031
  -0.12500000  0.37500000  0.00000000       0.031
   0.00000000  0.50000000  0.00000000       0.016
   0.12500000  0.50000000  0.00000000       0.031
   0.25000000  0.50000000  0.00000000       0.031
   0.37500000  0.50000000  0.00000000       0.031
   0.50000000  0.50000000  0.00000000       0.016
 
 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 :   0.1250 0.0000 0.0000  plane waves:   26547
 k-point  3 :   0.2500 0.0000 0.0000  plane waves:   26540
 k-point  4 :   0.3750 0.0000 0.0000  plane waves:   26512
 k-point  5 :   0.5000 0.0000 0.0000  plane waves:   26462
 k-point  6 :   0.0000 0.1250 0.0000  plane waves:   26580
 k-point  7 :   0.1250 0.1250 0.0000  plane waves:   26575
 k-point  8 :   0.2500 0.1250 0.0000  plane waves:   26555
 k-point  9 :   0.3750 0.1250 0.0000  plane waves:   26544
 k-point 10 :   0.5000 0.1250 0.0000  plane waves:   26504
 k-point 11 :  -0.3750 0.1250 0.0000  plane waves:   26544
 k-point 12 :  -0.2500 0.1250 0.0000  plane waves:   26555
 k-point 13 :  -0.1250 0.1250 0.0000  plane waves:   26575
 k-point 14 :   0.0000 0.2500 0.0000  plane waves:   26594
 k-point 15 :   0.1250 0.2500 0.0000  plane waves:   26573
 k-point 16 :   0.2500 0.2500 0.0000  plane waves:   26571
 k-point 17 :   0.3750 0.2500 0.0000  plane waves:   26572
 k-point 18 :   0.5000 0.2500 0.0000  plane waves:   26596
 k-point 19 :  -0.3750 0.2500 0.0000  plane waves:   26572
 k-point 20 :  -0.2500 0.2500 0.0000  plane waves:   26571
 k-point 21 :  -0.1250 0.2500 0.0000  plane waves:   26573
 k-point 22 :   0.0000 0.3750 0.0000  plane waves:   26606
 k-point 23 :   0.1250 0.3750 0.0000  plane waves:   26582
 k-point 24 :   0.2500 0.3750 0.0000  plane waves:   26580
 k-point 25 :   0.3750 0.3750 0.0000  plane waves:   26629
 k-point 26 :   0.5000 0.3750 0.0000  plane waves:   26682
 k-point 27 :  -0.3750 0.3750 0.0000  plane waves:   26629
 k-point 28 :  -0.2500 0.3750 0.0000  plane waves:   26580
 k-point 29 :  -0.1250 0.3750 0.0000  plane waves:   26582
 k-point 30 :   0.0000 0.5000 0.0000  plane waves:   26532
 k-point 31 :   0.1250 0.5000 0.0000  plane waves:   26556
 k-point 32 :   0.2500 0.5000 0.0000  plane waves:   26598
 k-point 33 :   0.3750 0.5000 0.0000  plane waves:   26664
 k-point 34 :   0.5000 0.5000 0.0000  plane waves:   26668

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

 maximum number of plane-waves:     26682
 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   103824. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      22417. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      25528. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ =139
  (NGX  = 80   NGY  = 80   NGZ  =560)
  gives a total of  50179 points

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


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


 Maximum index for augmentation-charges          748 (set IRDMAX)


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


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

    FEWALD:  cpu time    0.0019: real time    0.0019


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


    POTLOK:  cpu time    0.1303: real time    0.1385
    SETDIJ:  cpu time    0.0009: real time    0.0010
     EDDAV:  cpu time    2.0218: real time    2.0332
       DOS:  cpu time    0.0009: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    2.1540: real time    2.1737

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.4488306E+03  (-0.1715130E+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 =        -0.00044792
  eigenvalues    EBANDS =      -109.16780060
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       448.83062606 eV

  energy without entropy =      448.83107398  energy(sigma->0) =      448.83085002


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




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


     EDDAV:  cpu time    2.9056: real time    2.9147
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    2.9058: real time    2.9149

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.4467369E+03  (-0.4311882E+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 =      -555.90518506
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.09368952 eV

  energy without entropy =        2.09368952  energy(sigma->0) =        2.09368952


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




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


     EDDAV:  cpu time    2.1842: real time    2.1901
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    2.1845: real time    2.1904

 eigenvalue-minimisations  :  2180
 total energy-change (2. order) :-0.8513655E+02  (-0.8491205E+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 =      -641.04173903
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.04286446 eV

  energy without entropy =      -83.04286446  energy(sigma->0) =      -83.04286446


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




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


     EDDAV:  cpu time    2.6194: real time    2.6266
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    2.6197: real time    2.6269

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) :-0.3211330E+01  (-0.3201169E+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 =      -644.25306899
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.25419441 eV

  energy without entropy =      -86.25419441  energy(sigma->0) =      -86.25419441


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




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


     EDDAV:  cpu time    2.6980: real time    2.7051
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1184: real time    0.1188
    MIXING:  cpu time    0.0060: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    2.8227: real time    2.8309

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.6120419E-01  (-0.6108067E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5580803 magnetization 

 Broyden mixing:
  rms(total) = 0.14701E+01    rms(broyden)= 0.14701E+01
  rms(prec ) = 0.15077E+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 =      -644.31427318
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31539860 eV

  energy without entropy =      -86.31539860  energy(sigma->0) =      -86.31539860


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




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


    POTLOK:  cpu time    0.1098: real time    0.1102
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    2.5887: real time    2.5955
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1153: real time    0.1156
    MIXING:  cpu time    0.0057: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    2.8215: real time    2.8294

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.3371359E+01  (-0.6247489E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4291669 magnetization 

 Broyden mixing:
  rms(total) = 0.77785E+00    rms(broyden)= 0.77785E+00
  rms(prec ) = 0.79350E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6529
  1.6529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.08071281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21692302
  PAW double counting   =      1984.40816723    -1992.26783225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.41355170
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94404002 eV

  energy without entropy =      -82.94404002  energy(sigma->0) =      -82.94404002


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




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


    POTLOK:  cpu time    0.1077: real time    0.1082
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    2.4577: real time    2.4644
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1168: real time    0.1171
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    2.6911: real time    2.6986

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.7989550E+00  (-0.1519760E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3944555 magnetization 

 Broyden mixing:
  rms(total) = 0.30460E+00    rms(broyden)= 0.30460E+00
  rms(prec ) = 0.30952E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8109
  1.2234  2.3984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.44048726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22102452
  PAW double counting   =      2900.14473559    -2908.55666758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.70665677
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14508501 eV

  energy without entropy =      -82.14508501  energy(sigma->0) =      -82.14508501


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




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


    POTLOK:  cpu time    0.1099: real time    0.1104
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    2.5783: real time    2.5855
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1164: real time    0.1167
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    2.8117: real time    2.8196

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.7794241E-01  (-0.2339216E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3958874 magnetization 

 Broyden mixing:
  rms(total) = 0.76910E-01    rms(broyden)= 0.76910E-01
  rms(prec ) = 0.80779E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7429
  1.1663  2.3227  1.7397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.85301362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96253899
  PAW double counting   =      3466.66539445    -3475.25754570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.77748321
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06714260 eV

  energy without entropy =      -82.06714260  energy(sigma->0) =      -82.06714260


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




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


    POTLOK:  cpu time    0.1094: real time    0.1099
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    2.4909: real time    2.4972
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1155: real time    0.1161
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    2.7229: real time    2.7303

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1067860E-01  (-0.3183701E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942085 magnetization 

 Broyden mixing:
  rms(total) = 0.20200E-01    rms(broyden)= 0.20200E-01
  rms(prec ) = 0.26180E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6601
  2.4709  1.1111  1.1111  1.9472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.46523931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95118503
  PAW double counting   =      3508.85136468    -3517.41196061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.17478028
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05646401 eV

  energy without entropy =      -82.05646401  energy(sigma->0) =      -82.05646401


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




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


    POTLOK:  cpu time    0.1083: real time    0.1089
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    2.6099: real time    2.6170
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1155: real time    0.1158
    MIXING:  cpu time    0.0056: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    2.8421: real time    2.8500

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.3848338E-02  (-0.2700767E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3938399 magnetization 

 Broyden mixing:
  rms(total) = 0.11228E-01    rms(broyden)= 0.11228E-01
  rms(prec ) = 0.17240E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6869
  2.3207  2.3207  1.0455  1.3738  1.3738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.48116401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99370808
  PAW double counting   =      3533.56657087    -3542.12363096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.20106613
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05261567 eV

  energy without entropy =      -82.05261567  energy(sigma->0) =      -82.05261567


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




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


    POTLOK:  cpu time    0.1086: real time    0.1092
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    2.3833: real time    2.3894
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1174: real time    0.1177
    MIXING:  cpu time    0.0083: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    2.6200: real time    2.6270

 eigenvalue-minimisations  :  2428
 total energy-change (2. order) : 0.1963331E-02  (-0.3578384E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942805 magnetization 

 Broyden mixing:
  rms(total) = 0.86726E-02    rms(broyden)= 0.86726E-02
  rms(prec ) = 0.12072E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7603
  3.1408  2.5480  1.7213  1.0444  1.0535  1.0535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.45716880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01909239
  PAW double counting   =      3519.94816623    -3528.49931321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.25439543
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05065234 eV

  energy without entropy =      -82.05065234  energy(sigma->0) =      -82.05065234


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




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


    POTLOK:  cpu time    0.1091: real time    0.1096
    SETDIJ:  cpu time    0.0020: real time    0.0021
     EDDAV:  cpu time    2.4336: real time    2.4404
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1173: real time    0.1176
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    2.6692: real time    2.6768

 eigenvalue-minimisations  :  2460
 total energy-change (2. order) : 0.2454813E-03  (-0.1776193E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3928857 magnetization 

 Broyden mixing:
  rms(total) = 0.44224E-02    rms(broyden)= 0.44223E-02
  rms(prec ) = 0.64786E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9431
  3.8927  2.7021  1.8988  1.8988  0.9508  1.1291  1.1291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.35193055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06107644
  PAW double counting   =      3524.44073249    -3532.99135883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.40189290
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05040686 eV

  energy without entropy =      -82.05040686  energy(sigma->0) =      -82.05040686


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




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


    POTLOK:  cpu time    0.1094: real time    0.1099
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    2.3306: real time    2.3366
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1176: real time    0.1182
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    2.5667: real time    2.5738

 eigenvalue-minimisations  :  2340
 total energy-change (2. order) :-0.1455367E-02  (-0.5536488E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926494 magnetization 

 Broyden mixing:
  rms(total) = 0.32666E-02    rms(broyden)= 0.32666E-02
  rms(prec ) = 0.40347E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0344
  5.3454  2.4526  2.4526  1.7138  0.9367  1.1610  1.1066  1.1066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.34450484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06438180
  PAW double counting   =      3520.07515853    -3528.62264021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.41722398
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05186222 eV

  energy without entropy =      -82.05186222  energy(sigma->0) =      -82.05186222


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




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


    POTLOK:  cpu time    0.1098: real time    0.1104
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    2.3244: real time    2.3304
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1152: real time    0.1155
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    2.5576: real time    2.5645

 eigenvalue-minimisations  :  2372
 total energy-change (2. order) :-0.6914917E-03  (-0.1551707E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926850 magnetization 

 Broyden mixing:
  rms(total) = 0.14978E-02    rms(broyden)= 0.14978E-02
  rms(prec ) = 0.20217E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2255
  6.6053  3.0347  2.2864  2.2477  1.4885  1.1602  1.1602  0.9537  1.0930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.22902866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.07047628
  PAW double counting   =      3520.66562674    -3529.21450547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.53808909
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05255371 eV

  energy without entropy =      -82.05255371  energy(sigma->0) =      -82.05255371


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




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


    POTLOK:  cpu time    0.1084: real time    0.1090
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    2.2324: real time    2.2381
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1181: real time    0.1188
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    2.4686: real time    2.4755

 eigenvalue-minimisations  :  2220
 total energy-change (2. order) :-0.8490867E-03  (-0.1068190E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927312 magnetization 

 Broyden mixing:
  rms(total) = 0.85802E-03    rms(broyden)= 0.85802E-03
  rms(prec ) = 0.10578E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2307
  7.2073  3.3508  2.5171  2.0282  1.7199  1.1567  1.1567  1.2239  0.9482  0.9978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.27485770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06717536
  PAW double counting   =      3520.23317218    -3528.78261085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.48924828
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05340280 eV

  energy without entropy =      -82.05340280  energy(sigma->0) =      -82.05340280


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




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


    POTLOK:  cpu time    0.1091: real time    0.1096
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    2.2481: real time    2.2541
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1154: real time    0.1157
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    2.4807: real time    2.4875

 eigenvalue-minimisations  :  2252
 total energy-change (2. order) :-0.3735635E-03  (-0.2465480E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926813 magnetization 

 Broyden mixing:
  rms(total) = 0.62409E-03    rms(broyden)= 0.62408E-03
  rms(prec ) = 0.73883E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3815
  7.7910  4.2822  2.5796  2.5796  2.0686  1.5761  1.1551  1.1551  1.0868  1.0058
  0.9164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.55775453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06828473
  PAW double counting   =      3520.84257229    -3529.39209351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.20775184
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05377636 eV

  energy without entropy =      -82.05377636  energy(sigma->0) =      -82.05377636


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




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


    POTLOK:  cpu time    0.1067: real time    0.1073
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    2.2677: real time    2.2736
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1178: real time    0.1188
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    2.5014: real time    2.5088

 eigenvalue-minimisations  :  2116
 total energy-change (2. order) :-0.3368370E-03  (-0.6093958E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926218 magnetization 

 Broyden mixing:
  rms(total) = 0.44250E-03    rms(broyden)= 0.44250E-03
  rms(prec ) = 0.48046E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3864
  7.9105  5.0147  2.7830  2.5578  1.7881  1.6312  1.6312  1.1649  1.1649  0.9398
  1.0256  1.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.69085032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06787215
  PAW double counting   =      3520.79935441    -3529.34813715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.07531877
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05411320 eV

  energy without entropy =      -82.05411320  energy(sigma->0) =      -82.05411320


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




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


    POTLOK:  cpu time    0.1075: real time    0.1081
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    2.3130: real time    2.3191
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1160: real time    0.1163
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    2.5454: real time    2.5523

 eigenvalue-minimisations  :  2348
 total energy-change (2. order) :-0.5735701E-04  (-0.6478407E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926658 magnetization 

 Broyden mixing:
  rms(total) = 0.14204E-03    rms(broyden)= 0.14204E-03
  rms(prec ) = 0.18362E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3884
  8.1865  5.2661  2.9185  2.6162  2.0874  2.0874  1.1989  1.1989  1.3147  1.1700
  1.0778  0.9632  0.9632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.75381711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06762651
  PAW double counting   =      3520.71258887    -3529.26159295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.01194237
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05417056 eV

  energy without entropy =      -82.05417056  energy(sigma->0) =      -82.05417056


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




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


    POTLOK:  cpu time    0.1087: real time    0.1093
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    2.1554: real time    2.1610
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1177: real time    0.1189
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    2.3908: real time    2.3982

 eigenvalue-minimisations  :  2132
 total energy-change (2. order) :-0.4632614E-04  (-0.4081115E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926566 magnetization 

 Broyden mixing:
  rms(total) = 0.72013E-04    rms(broyden)= 0.72013E-04
  rms(prec ) = 0.10040E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3690
  8.0458  5.8538  3.0158  2.6186  2.5823  1.9043  1.5680  1.1973  1.1973  0.9390
  1.0258  1.0479  1.0849  1.0849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.76954631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06724716
  PAW double counting   =      3520.66884864    -3529.21784393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.99588893
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05421689 eV

  energy without entropy =      -82.05421689  energy(sigma->0) =      -82.05421689


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




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


    POTLOK:  cpu time    0.1088: real time    0.1094
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    2.2485: real time    2.2545
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1157: real time    0.1160
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    2.4824: real time    2.4892

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) :-0.1632742E-04  (-0.7345909E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926568 magnetization 

 Broyden mixing:
  rms(total) = 0.46990E-04    rms(broyden)= 0.46990E-04
  rms(prec ) = 0.65964E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3998
  8.1561  6.2199  3.6760  2.7959  2.4099  1.9008  1.9008  1.3380  1.2133  1.2133
  1.1427  1.1427  0.9504  0.9682  0.9682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.79756298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734968
  PAW double counting   =      3520.67572090    -3529.22478226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.96792504
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423321 eV

  energy without entropy =      -82.05423321  energy(sigma->0) =      -82.05423321


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




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


    POTLOK:  cpu time    0.1091: real time    0.1097
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    2.0029: real time    2.0081
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1169: real time    0.1172
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    2.2400: real time    2.2460

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1229823E-04  (-0.5374132E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926549 magnetization 

 Broyden mixing:
  rms(total) = 0.25575E-04    rms(broyden)= 0.25575E-04
  rms(prec ) = 0.35153E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4460
  8.0602  6.9969  4.3370  2.8633  2.5005  2.3468  1.9009  1.5366  1.2078  1.2078
  1.1323  1.1323  1.0153  1.0153  0.9547  0.9291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.81876104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06732945
  PAW double counting   =      3520.65091796    -3529.19994442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94675395
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424551 eV

  energy without entropy =      -82.05424551  energy(sigma->0) =      -82.05424551


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




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


    POTLOK:  cpu time    0.1112: real time    0.1116
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    1.9261: real time    1.9315
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1160: real time    0.1162
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    2.1618: real time    2.1680

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.4488099E-05  (-0.6685127E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926519 magnetization 

 Broyden mixing:
  rms(total) = 0.23962E-04    rms(broyden)= 0.23962E-04
  rms(prec ) = 0.27479E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5162
  7.8421  7.8421  4.8250  3.0327  2.5883  2.5883  2.0363  1.9174  1.5264  1.1990
  1.1990  1.1594  1.1594  0.9911  0.9698  0.9698  0.9299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83058704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06735366
  PAW double counting   =      3520.68992063    -3529.23893098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93497276
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425000 eV

  energy without entropy =      -82.05425000  energy(sigma->0) =      -82.05425000


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




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


    POTLOK:  cpu time    0.1097: real time    0.1102
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    1.8850: real time    1.8900
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1162: real time    0.1164
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    2.1206: real time    2.1264

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2742608E-05  (-0.2825347E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926548 magnetization 

 Broyden mixing:
  rms(total) = 0.77670E-05    rms(broyden)= 0.77662E-05
  rms(prec ) = 0.89791E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5030
  8.1351  8.1351  5.2703  3.3590  2.6796  2.5392  2.0320  1.9892  1.5074  1.2033
  1.2033  1.1490  1.1490  0.9808  0.9723  0.9723  0.8883  0.8883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83846451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736500
  PAW double counting   =      3520.68234793    -3529.23136506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92710260
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425274 eV

  energy without entropy =      -82.05425274  energy(sigma->0) =      -82.05425274


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




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


    POTLOK:  cpu time    0.1100: real time    0.1106
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    1.9685: real time    1.9739
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1157: real time    0.1159
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    2.2038: real time    2.2101

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.4187109E-06  (-0.3574749E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926539 magnetization 

 Broyden mixing:
  rms(total) = 0.63623E-05    rms(broyden)= 0.63621E-05
  rms(prec ) = 0.70164E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5330
  8.4894  8.4894  5.5700  3.7908  2.7931  2.4064  2.2228  1.9614  1.5500  1.3173
  1.3173  1.1708  1.1708  1.0956  0.9804  0.9804  0.9977  0.9464  0.8769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83974185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736682
  PAW double counting   =      3520.68333328    -3529.23235219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92582570
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425316 eV

  energy without entropy =      -82.05425316  energy(sigma->0) =      -82.05425316


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




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


    POTLOK:  cpu time    0.1100: real time    0.1105
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    1.8038: real time    1.8084
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1162: real time    0.1165
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    2.0402: real time    2.0457

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3168093E-06  (-0.2103767E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926540 magnetization 

 Broyden mixing:
  rms(total) = 0.36683E-05    rms(broyden)= 0.36683E-05
  rms(prec ) = 0.39282E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5402
  9.1802  8.2601  5.7661  4.0220  2.7719  2.5357  2.5357  1.9292  1.9292  1.3879
  1.1839  1.1839  1.1805  1.1805  1.0554  1.0110  1.0110  0.9510  0.8892  0.8398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84007685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736723
  PAW double counting   =      3520.68427436    -3529.23329269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92549202
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425348 eV

  energy without entropy =      -82.05425348  energy(sigma->0) =      -82.05425348


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




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


    POTLOK:  cpu time    0.1105: real time    0.1110
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    1.9121: real time    1.9177
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1158: real time    0.1161
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    2.1484: real time    2.1549

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1141743E-06  (-0.9783672E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926536 magnetization 

 Broyden mixing:
  rms(total) = 0.16009E-05    rms(broyden)= 0.16009E-05
  rms(prec ) = 0.16789E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5060
  9.3202  8.2364  5.8106  4.0602  2.9090  2.5250  2.2932  2.2932  1.8129  1.2281
  1.2281  1.2308  1.2308  1.3037  1.2293  1.2293  1.0124  0.9612  0.9612  0.9288
  0.8218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83995972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736545
  PAW double counting   =      3520.67993397    -3529.22895213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92560764
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425359 eV

  energy without entropy =      -82.05425359  energy(sigma->0) =      -82.05425359


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




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


    POTLOK:  cpu time    0.1109: real time    0.1114
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    2.0333: real time    2.0386
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1165: real time    0.1168
    MIXING:  cpu time    0.0094: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    2.2724: real time    2.2785

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.2251818E-07  (-0.1344821E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926538 magnetization 

 Broyden mixing:
  rms(total) = 0.60314E-06    rms(broyden)= 0.60311E-06
  rms(prec ) = 0.65899E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4923
  9.3732  8.2885  5.8709  4.2863  2.8906  2.8906  2.4958  2.1140  1.8829  1.5717
  1.3360  1.3360  1.2101  1.2101  1.1723  1.1723  1.1065  0.9613  0.9613  0.9492
  0.9254  0.8260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83991749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736275
  PAW double counting   =      3520.68048553    -3529.22950356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92564732
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425361 eV

  energy without entropy =      -82.05425361  energy(sigma->0) =      -82.05425361


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




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


    POTLOK:  cpu time    0.1133: real time    0.1138
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    1.7882: real time    1.7928
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1163: real time    0.1166
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    2.0270: real time    2.0324

 eigenvalue-minimisations  :  1588
 total energy-change (2. order) :-0.1280978E-07  (-0.8774634E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926537 magnetization 

 Broyden mixing:
  rms(total) = 0.60712E-06    rms(broyden)= 0.60711E-06
  rms(prec ) = 0.63241E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4565
  9.3996  8.2849  5.8877  4.3305  3.1757  2.6953  2.4606  1.9781  1.9781  1.8553
  1.5277  1.2519  1.2519  1.1914  1.1914  1.1864  1.1864  0.9990  0.9990  0.9735
  0.9735  0.9238  0.7976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83982849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736177
  PAW double counting   =      3520.68034984    -3529.22936822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92573501
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425363 eV

  energy without entropy =      -82.05425363  energy(sigma->0) =      -82.05425363


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




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


    POTLOK:  cpu time    0.1143: real time    0.1148
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    1.8931: real time    1.8984
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    2.0084: real time    2.0142

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2839897E-08  (-0.1420336E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926537 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83986368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736218
  PAW double counting   =      3520.68031932    -3529.22933798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92569996
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425363 eV

  energy without entropy =      -82.05425363  energy(sigma->0) =      -82.05425363


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




 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 :  -3.1230     XC(G=0):  -1.9598     alpha+bet : -1.6608


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7165      2.00000
      2     -21.3816      2.00000
      3     -20.6296      2.00000
      4     -20.4253      2.00000
      5     -17.2649      2.00000
      6     -15.5161      2.00000
      7     -14.8875      2.00000
      8     -13.4850      2.00000
      9     -12.6372      2.00000
     10     -12.2239      2.00000
     11     -11.0312      2.00000
     12     -11.0289      2.00000
     13      -9.9204      2.00000
     14      -9.3140      2.00000
     15      -8.4783      2.00000
     16      -7.6971      2.00000
     17      -5.1007      2.00000
     18      -4.0455      2.00000
     19      -3.7239      2.00000
     20      -3.1672      2.00000
     21       0.4817      0.00000
     22       0.5559      0.00000
     23       1.3727      0.00000
     24       1.5921      0.00000
     25       1.9583      0.00000
     26       2.3829      0.00000
     27       2.4707      0.00000
     28       2.6970      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6093      2.00000
      2     -21.3032      2.00000
      3     -21.0054      2.00000
      4     -20.5781      2.00000
      5     -16.5701      2.00000
      6     -15.9230      2.00000
      7     -15.3267      2.00000
      8     -13.2681      2.00000
      9     -12.5490      2.00000
     10     -11.7366      2.00000
     11     -10.9415      2.00000
     12     -10.6512      2.00000
     13      -9.9955      2.00000
     14      -9.4976      2.00000
     15      -8.6768      2.00000
     16      -7.8473      2.00000
     17      -5.0417      2.00000
     18      -4.1516      2.00000
     19      -3.9042      2.00000
     20      -3.2612      2.00000
     21       0.5744      0.00000
     22       0.6767      0.00000
     23       1.5180      0.00000
     24       1.7321      0.00000
     25       2.0955      0.00000
     26       2.5090      0.00000
     27       2.7845      0.00000
     28       2.9280      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2890      2.00000
      2     -22.0707      2.00000
      3     -21.0810      2.00000
      4     -20.4545      2.00000
      5     -16.6641      2.00000
      6     -16.1337      2.00000
      7     -15.1889      2.00000
      8     -12.8578      2.00000
      9     -12.3057      2.00000
     10     -10.8866      2.00000
     11     -10.7133      2.00000
     12     -10.2806      2.00000
     13      -9.8606      2.00000
     14      -9.8412      2.00000
     15      -9.1422      2.00000
     16      -8.1835      2.00000
     17      -4.8510      2.00000
     18      -4.5159      2.00000
     19      -4.3440      2.00000
     20      -3.5195      2.00000
     21       0.8819      0.00000
     22       1.0551      0.00000
     23       1.9548      0.00000
     24       2.1565      0.00000
     25       2.5123      0.00000
     26       2.8917      0.00000
     27       3.2331      0.00000
     28       3.4441      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7601      2.00000
      2     -23.1214      2.00000
      3     -20.7653      2.00000
      4     -20.3678      2.00000
      5     -17.2144      2.00000
      6     -16.8658      2.00000
      7     -13.7154      2.00000
      8     -12.3260      2.00000
      9     -12.0481      2.00000
     10     -11.0129      2.00000
     11     -10.7794      2.00000
     12     -10.5852      2.00000
     13      -9.4730      2.00000
     14      -9.4452      2.00000
     15      -9.1498      2.00000
     16      -8.5976      2.00000
     17      -4.9656      2.00000
     18      -4.8231      2.00000
     19      -4.5463      2.00000
     20      -3.8614      2.00000
     21       1.4383      0.00000
     22       1.7124      0.00000
     23       2.6847      0.00000
     24       2.8583      0.00000
     25       3.0303      0.00000
     26       3.2184      0.00000
     27       3.2216      0.00000
     28       3.6889      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0320      2.00000
      2     -24.0311      2.00000
      3     -20.4741      2.00000
      4     -20.4726      2.00000
      5     -17.2908      2.00000
      6     -17.2877      2.00000
      7     -12.4807      2.00000
      8     -12.4779      2.00000
      9     -11.6824      2.00000
     10     -11.6809      2.00000
     11     -10.8676      2.00000
     12     -10.8664      2.00000
     13      -9.1139      2.00000
     14      -9.1123      2.00000
     15      -9.0015      2.00000
     16      -9.0002      2.00000
     17      -5.1002      2.00000
     18      -5.0955      2.00000
     19      -4.2062      2.00000
     20      -4.2034      2.00000
     21       2.1903      0.00000
     22       2.1907      0.00000
     23       2.6306      0.00000
     24       2.6323      0.00000
     25       3.1519      0.00000
     26       3.1522      0.00000
     27       3.7067      0.00000
     28       3.7068      0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -25.6306      2.00000
      2     -21.9910      2.00000
      3     -20.3577      2.00000
      4     -20.1045      2.00000
      5     -17.2277      2.00000
      6     -16.0743      2.00000
      7     -14.2684      2.00000
      8     -13.3820      2.00000
      9     -12.8883      2.00000
     10     -12.4912      2.00000
     11     -10.9716      2.00000
     12     -10.6447      2.00000
     13      -9.8732      2.00000
     14      -9.2308      2.00000
     15      -8.6794      2.00000
     16      -7.6546      2.00000
     17      -5.1751      2.00000
     18      -4.0783      2.00000
     19      -3.7842      2.00000
     20      -3.2455      2.00000
     21       0.5567      0.00000
     22       0.6260      0.00000
     23       1.4952      0.00000
     24       1.7126      0.00000
     25       2.0490      0.00000
     26       2.4988      0.00000
     27       2.5636      0.00000
     28       2.5814      0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -25.5236      2.00000
      2     -21.9027      2.00000
      3     -20.9341      2.00000
      4     -20.0940      2.00000
      5     -16.5483      2.00000
      6     -16.4318      2.00000
      7     -14.7150      2.00000
      8     -13.1266      2.00000
      9     -12.7779      2.00000
     10     -12.0473      2.00000
     11     -10.9430      2.00000
     12     -10.2808      2.00000
     13      -9.9414      2.00000
     14      -9.4011      2.00000
     15      -8.8263      2.00000
     16      -7.7939      2.00000
     17      -5.1309      2.00000
     18      -4.1811      2.00000
     19      -3.9575      2.00000
     20      -3.3469      2.00000
     21       0.6519      0.00000
     22       0.7433      0.00000
     23       1.6401      0.00000
     24       1.8531      0.00000
     25       2.1812      0.00000
     26       2.6240      0.00000
     27       2.7772      0.00000
     28       2.8478      0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -25.2039      2.00000
      2     -21.9944      2.00000
      3     -21.6449      2.00000
      4     -20.1229      2.00000
      5     -17.0076      2.00000
      6     -15.5549      2.00000
      7     -15.2153      2.00000
      8     -12.6879      2.00000
      9     -12.4600      2.00000
     10     -11.1292      2.00000
     11     -11.0007      2.00000
     12     -10.0621      2.00000
     13      -9.8564      2.00000
     14      -9.4959      2.00000
     15      -9.1437      2.00000
     16      -8.1507      2.00000
     17      -4.9702      2.00000
     18      -4.5320      2.00000
     19      -4.3822      2.00000
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     21       0.9655      0.00000
     22       1.1090      0.00000
     23       2.0757      0.00000
     24       2.2784      0.00000
     25       2.5838      0.00000
     26       2.9998      0.00000
     27       3.2424      0.00000
     28       3.2448      0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -24.6760      2.00000
      2     -23.0415      2.00000
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     13      -9.6562      2.00000
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     16      -8.5861      2.00000
     17      -4.9707      2.00000
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     20      -3.9815      2.00000
     21       1.5266      0.00000
     22       1.7478      0.00000
     23       2.8036      0.00000
     24       2.8875      0.00000
     25       3.0136      0.00000
     26       3.2678      0.00000
     27       3.4477      0.00000
     28       3.6783      0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -23.9496      2.00000
      2     -23.9487      2.00000
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     10     -11.5260      2.00000
     11     -10.7710      2.00000
     12     -10.7698      2.00000
     13      -9.0669      2.00000
     14      -9.0655      2.00000
     15      -9.0469      2.00000
     16      -9.0455      2.00000
     17      -5.1125      2.00000
     18      -5.1081      2.00000
     19      -4.3469      2.00000
     20      -4.3443      2.00000
     21       2.2709      0.00000
     22       2.2714      0.00000
     23       2.6408      0.00000
     24       2.6424      0.00000
     25       3.2300      0.00000
     26       3.2307      0.00000
     27       3.8200      0.00000
     28       3.8201      0.00000

 k-point    11 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -24.6760      2.00000
      2     -23.0415      2.00000
      3     -21.2439      2.00000
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     10     -11.2476      2.00000
     11     -10.9193      2.00000
     12     -10.1591      2.00000
     13      -9.6549      2.00000
     14      -9.3842      2.00000
     15      -8.9905      2.00000
     16      -8.5867      2.00000
     17      -4.9709      2.00000
     18      -4.8486      2.00000
     19      -4.6900      2.00000
     20      -3.9808      2.00000
     21       1.5264      0.00000
     22       1.7478      0.00000
     23       2.8036      0.00000
     24       2.8870      0.00000
     25       3.0135      0.00000
     26       3.2677      0.00000
     27       3.4481      0.00000
     28       3.6786      0.00000

 k-point    12 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -25.2039      2.00000
      2     -21.9944      2.00000
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     10     -11.1286      2.00000
     11     -11.0013      2.00000
     12     -10.0608      2.00000
     13      -9.8560      2.00000
     14      -9.4965      2.00000
     15      -9.1438      2.00000
     16      -8.1512      2.00000
     17      -4.9710      2.00000
     18      -4.5323      2.00000
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     20      -3.6210      2.00000
     21       0.9654      0.00000
     22       1.1090      0.00000
     23       2.0757      0.00000
     24       2.2783      0.00000
     25       2.5837      0.00000
     26       2.9994      0.00000
     27       3.2424      0.00000
     28       3.2444      0.00000

 k-point    13 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -25.5236      2.00000
      2     -21.9027      2.00000
      3     -20.9341      2.00000
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     10     -12.0462      2.00000
     11     -10.9434      2.00000
     12     -10.2815      2.00000
     13      -9.9408      2.00000
     14      -9.4008      2.00000
     15      -8.8263      2.00000
     16      -7.7941      2.00000
     17      -5.1314      2.00000
     18      -4.1814      2.00000
     19      -3.9572      2.00000
     20      -3.3466      2.00000
     21       0.6518      0.00000
     22       0.7433      0.00000
     23       1.6401      0.00000
     24       1.8531      0.00000
     25       2.1812      0.00000
     26       2.6240      0.00000
     27       2.7774      0.00000
     28       2.8480      0.00000

 k-point    14 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.3747      2.00000
      2     -22.8542      2.00000
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     10     -12.4129      2.00000
     11     -10.9709      2.00000
     12     -10.0199      2.00000
     13      -9.8448      2.00000
     14      -9.1327      2.00000
     15      -8.9892      2.00000
     16      -7.6200      2.00000
     17      -5.2960      2.00000
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     20      -3.4707      2.00000
     21       0.8021      0.00000
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     23       1.8624      0.00000
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     25       2.3043      0.00000
     26       2.6887      0.00000
     27       2.8095      0.00000
     28       2.8514      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.2682      2.00000
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     10     -12.1623      2.00000
     11     -11.1012      2.00000
     12      -9.8678      2.00000
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     14      -9.1554      2.00000
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     17      -5.2940      2.00000
     18      -4.2662      2.00000
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     20      -3.5876      2.00000
     21       0.9042      0.00000
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     25       2.4217      0.00000
     26       2.9116      0.00000
     27       2.9267      0.00000
     28       2.9950      0.00000

 k-point    16 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.9504      2.00000
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     10     -11.5412      2.00000
     11     -11.4832      2.00000
     12      -9.8065      2.00000
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     14      -9.2000      2.00000
     15      -9.0236      2.00000
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     17      -5.2247      2.00000
     18      -4.5902      2.00000
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     20      -3.8945      2.00000
     21       1.2329      0.00000
     22       1.2911      0.00000
     23       2.4347      0.00000
     24       2.6451      0.00000
     25       2.7747      0.00000
     26       3.1124      0.00000
     27       3.2400      0.00000
     28       3.4255      0.00000

 k-point    17 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.4258      2.00000
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     12      -9.8081      2.00000
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     14      -9.2570      2.00000
     15      -8.8132      2.00000
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     17      -5.0260      2.00000
     18      -5.0142      2.00000
     19      -4.9794      2.00000
     20      -4.2907      2.00000
     21       1.8024      0.00000
     22       1.8783      0.00000
     23       2.8501      0.00000
     24       3.1468      0.00000
     25       3.3677      0.00000
     26       3.3878      0.00000
     27       3.5993      0.00000
     28       3.7781      0.00000

 k-point    18 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -23.7046      2.00000
      2     -23.7038      2.00000
      3     -21.4024      2.00000
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     11     -10.5747      2.00000
     12     -10.5735      2.00000
     13      -9.1606      2.00000
     14      -9.1591      2.00000
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     17      -5.1939      2.00000
     18      -5.1901      2.00000
     19      -4.6967      2.00000
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     21       2.5313      0.00000
     22       2.5325      0.00000
     23       2.7064      0.00000
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     25       3.4512      0.00000
     26       3.4519      0.00000
     27       4.0887      0.00000
     28       4.0893      0.00000

 k-point    19 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.4258      2.00000
      2     -22.8045      2.00000
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     10     -11.5944      2.00000
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     12      -9.8068      2.00000
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     14      -9.2573      2.00000
     15      -8.8142      2.00000
     16      -8.5798      2.00000
     17      -5.0272      2.00000
     18      -5.0129      2.00000
     19      -4.9804      2.00000
     20      -4.2897      2.00000
     21       1.8021      0.00000
     22       1.8782      0.00000
     23       2.8499      0.00000
     24       3.1467      0.00000
     25       3.3677      0.00000
     26       3.3875      0.00000
     27       3.5998      0.00000
     28       3.7782      0.00000

 k-point    20 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.9504      2.00000
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     10     -11.5415      2.00000
     11     -11.4814      2.00000
     12      -9.8046      2.00000
     13      -9.6088      2.00000
     14      -9.2010      2.00000
     15      -9.0239      2.00000
     16      -8.0844      2.00000
     17      -5.2259      2.00000
     18      -4.5898      2.00000
     19      -4.5525      2.00000
     20      -3.8937      2.00000
     21       1.2327      0.00000
     22       1.2910      0.00000
     23       2.4346      0.00000
     24       2.6450      0.00000
     25       2.7746      0.00000
     26       3.1119      0.00000
     27       3.2405      0.00000
     28       3.4067      0.00000

 k-point    21 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.2682      2.00000
      2     -22.7579      2.00000
      3     -20.7256      2.00000
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     10     -12.1602      2.00000
     11     -11.1017      2.00000
     12      -9.8664      2.00000
     13      -9.7379      2.00000
     14      -9.1561      2.00000
     15      -9.0941      2.00000
     16      -7.7256      2.00000
     17      -5.2948      2.00000
     18      -4.2666      2.00000
     19      -4.1663      2.00000
     20      -3.5872      2.00000
     21       0.9040      0.00000
     22       0.9592      0.00000
     23       2.0058      0.00000
     24       2.2185      0.00000
     25       2.4216      0.00000
     26       2.9117      0.00000
     27       2.9270      0.00000
     28       2.9947      0.00000

 k-point    22 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.9544      2.00000
      2     -23.6702      2.00000
      3     -19.8627      2.00000
      4     -19.3424      2.00000
      5     -17.0472      2.00000
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     10     -11.7260      2.00000
     11     -11.2434      2.00000
     12     -10.1093      2.00000
     13      -9.5994      2.00000
     14      -9.4970      2.00000
     15      -8.5766      2.00000
     16      -7.7226      2.00000
     17      -5.2497      2.00000
     18      -4.4554      2.00000
     19      -4.1953      2.00000
     20      -3.7887      2.00000
     21       1.2468      0.00000
     22       1.3072      0.00000
     23       2.4611      0.00000
     24       2.6473      0.00000
     25       2.6653      0.00000
     26       2.7776      0.00000
     27       3.0500      0.00000
     28       3.3309      0.00000

 k-point    23 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.8490      2.00000
      2     -23.5693      2.00000
      3     -20.3994      2.00000
      4     -19.6716      2.00000
      5     -16.9282      2.00000
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     10     -11.5520      2.00000
     11     -11.5235      2.00000
     12     -10.0121      2.00000
     13      -9.4478      2.00000
     14      -9.4441      2.00000
     15      -8.5756      2.00000
     16      -7.7725      2.00000
     17      -5.3062      2.00000
     18      -4.5779      2.00000
     19      -4.3146      2.00000
     20      -3.9157      2.00000
     21       1.3571      0.00000
     22       1.4114      0.00000
     23       2.5942      0.00000
     24       2.7558      0.00000
     25       2.8123      0.00000
     26       2.9048      0.00000
     27       3.0775      0.00000
     28       3.3565      0.00000

 k-point    24 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.5345      2.00000
      2     -23.2689      2.00000
      3     -21.4081      2.00000
      4     -20.4349      2.00000
      5     -16.6706      2.00000
      6     -15.6496      2.00000
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      8     -12.8690      2.00000
      9     -12.3440      2.00000
     10     -12.2090      2.00000
     11     -11.1552      2.00000
     12      -9.8204      2.00000
     13      -9.3512      2.00000
     14      -9.3162      2.00000
     15      -8.5653      2.00000
     16      -8.0568      2.00000
     17      -5.3857      2.00000
     18      -4.9112      2.00000
     19      -4.6207      2.00000
     20      -4.2401      2.00000
     21       1.7009      0.00000
     22       1.7143      0.00000
     23       2.9010      0.00000
     24       2.9162      0.00000
     25       3.0604      0.00000
     26       3.2211      0.00000
     27       3.2597      0.00000
     28       3.6486      0.00000

 k-point    25 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.0160      2.00000
      2     -22.7773      2.00000
      3     -22.4196      2.00000
      4     -21.3056      2.00000
      5     -16.2051      2.00000
      6     -14.8101      2.00000
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      8     -13.1658      2.00000
      9     -11.5756      2.00000
     10     -11.2482      2.00000
     11     -10.6665      2.00000
     12      -9.7491      2.00000
     13      -9.5229      2.00000
     14      -9.1727      2.00000
     15      -8.7216      2.00000
     16      -8.6115      2.00000
     17      -5.3479      2.00000
     18      -5.2538      2.00000
     19      -5.0448      2.00000
     20      -4.6627      2.00000
     21       2.2467      0.00000
     22       2.2693      0.00000
     23       2.8865      0.00000
     24       3.3535      0.00000
     25       3.6236      0.00000
     26       3.8146      0.00000
     27       3.9673      0.00000
     28       4.0161      0.00000

 k-point    26 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1     -23.3045      2.00000
      2     -23.3038      2.00000
      3     -22.1115      2.00000
      4     -22.1112      2.00000
      5     -15.5556      2.00000
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      7     -13.9963      2.00000
      8     -13.9953      2.00000
      9     -10.5888      2.00000
     10     -10.5873      2.00000
     11     -10.3827      2.00000
     12     -10.3816      2.00000
     13      -9.2577      2.00000
     14      -9.2559      2.00000
     15      -8.9970      2.00000
     16      -8.9959      2.00000
     17      -5.3329      2.00000
     18      -5.3299      2.00000
     19      -5.0881      2.00000
     20      -5.0867      2.00000
     21       2.9797      0.00000
     22       2.9816      0.00000
     23       3.0162      0.00000
     24       3.0166      0.00000
     25       3.7212      0.00000
     26       3.7216      0.00000
     27       4.1588      0.00000
     28       4.1608      0.00000

 k-point    27 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.0160      2.00000
      2     -22.7773      2.00000
      3     -22.4196      2.00000
      4     -21.3057      2.00000
      5     -16.2049      2.00000
      6     -14.8100      2.00000
      7     -14.7573      2.00000
      8     -13.1660      2.00000
      9     -11.5755      2.00000
     10     -11.2493      2.00000
     11     -10.6647      2.00000
     12      -9.7488      2.00000
     13      -9.5225      2.00000
     14      -9.1725      2.00000
     15      -8.7223      2.00000
     16      -8.6121      2.00000
     17      -5.3494      2.00000
     18      -5.2522      2.00000
     19      -5.0461      2.00000
     20      -4.6615      2.00000
     21       2.2468      0.00000
     22       2.2690      0.00000
     23       2.8863      0.00000
     24       3.3537      0.00000
     25       3.6226      0.00000
     26       3.8148      0.00000
     27       3.9674      0.00000
     28       4.0157      0.00000

 k-point    28 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.5345      2.00000
      2     -23.2689      2.00000
      3     -21.4081      2.00000
      4     -20.4349      2.00000
      5     -16.6703      2.00000
      6     -15.6495      2.00000
      7     -13.8709      2.00000
      8     -12.8693      2.00000
      9     -12.3446      2.00000
     10     -12.2088      2.00000
     11     -11.1533      2.00000
     12      -9.8196      2.00000
     13      -9.3518      2.00000
     14      -9.3168      2.00000
     15      -8.5652      2.00000
     16      -8.0571      2.00000
     17      -5.3871      2.00000
     18      -4.9099      2.00000
     19      -4.6217      2.00000
     20      -4.2392      2.00000
     21       1.7006      0.00000
     22       1.7143      0.00000
     23       2.9015      0.00000
     24       2.9159      0.00000
     25       3.0601      0.00000
     26       3.2202      0.00000
     27       3.2597      0.00000
     28       3.6491      0.00000

 k-point    29 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.8490      2.00000
      2     -23.5693      2.00000
      3     -20.3994      2.00000
      4     -19.6717      2.00000
      5     -16.9280      2.00000
      6     -16.5387      2.00000
      7     -13.5977      2.00000
      8     -13.4076      2.00000
      9     -13.0174      2.00000
     10     -11.5521      2.00000
     11     -11.5218      2.00000
     12     -10.0114      2.00000
     13      -9.4488      2.00000
     14      -9.4446      2.00000
     15      -8.5752      2.00000
     16      -7.7726      2.00000
     17      -5.3071      2.00000
     18      -4.5772      2.00000
     19      -4.3150      2.00000
     20      -3.9152      2.00000
     21       1.3569      0.00000
     22       1.4114      0.00000
     23       2.5942      0.00000
     24       2.7559      0.00000
     25       2.8122      0.00000
     26       2.9048      0.00000
     27       3.0774      0.00000
     28       3.3561      0.00000

 k-point    30 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3805      2.00000
      2     -24.3800      2.00000
      3     -19.5320      2.00000
      4     -19.5306      2.00000
      5     -17.0298      2.00000
      6     -17.0287      2.00000
      7     -14.0308      2.00000
      8     -14.0296      2.00000
      9     -11.8125      2.00000
     10     -11.8114      2.00000
     11     -10.8740      2.00000
     12     -10.8713      2.00000
     13      -9.5063      2.00000
     14      -9.5030      2.00000
     15      -8.0760      2.00000
     16      -8.0729      2.00000
     17      -4.9273      2.00000
     18      -4.9257      2.00000
     19      -4.0805      2.00000
     20      -4.0782      2.00000
     21       1.7639      0.00000
     22       1.7645      0.00000
     23       2.2781      0.00000
     24       2.2788      0.00000
     25       3.3728      0.00000
     26       3.3729      0.00000
     27       3.4907      0.00000
     28       3.4923      0.00000

 k-point    31 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2769      2.00000
      2     -24.2764      2.00000
      3     -20.0058      2.00000
      4     -20.0048      2.00000
      5     -16.7106      2.00000
      6     -16.7100      2.00000
      7     -13.6573      2.00000
      8     -13.6563      2.00000
      9     -12.2251      2.00000
     10     -12.2241      2.00000
     11     -10.6945      2.00000
     12     -10.6918      2.00000
     13      -9.4182      2.00000
     14      -9.4151      2.00000
     15      -8.0675      2.00000
     16      -8.0648      2.00000
     17      -5.0323      2.00000
     18      -5.0305      2.00000
     19      -4.2039      2.00000
     20      -4.2019      2.00000
     21       1.8816      0.00000
     22       1.8822      0.00000
     23       2.3697      0.00000
     24       2.3703      0.00000
     25       3.3915      0.00000
     26       3.3931      0.00000
     27       3.5303      0.00000
     28       3.5305      0.00000

 k-point    32 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.9678      2.00000
      2     -23.9673      2.00000
      3     -20.9406      2.00000
      4     -20.9399      2.00000
      5     -16.1348      2.00000
      6     -16.1346      2.00000
      7     -13.0908      2.00000
      8     -13.0900      2.00000
      9     -12.6109      2.00000
     10     -12.6103      2.00000
     11     -10.4009      2.00000
     12     -10.3983      2.00000
     13      -9.2739      2.00000
     14      -9.2712      2.00000
     15      -8.2073      2.00000
     16      -8.2054      2.00000
     17      -5.2683      2.00000
     18      -5.2661      2.00000
     19      -4.5194      2.00000
     20      -4.5179      2.00000
     21       2.2290      0.00000
     22       2.2297      0.00000
     23       2.5555      0.00000
     24       2.5558      0.00000
     25       3.2342      0.00000
     26       3.2350      0.00000
     27       3.9530      0.00000
     28       3.9531      0.00000

 k-point    33 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.4594      2.00000
      2     -23.4588      2.00000
      3     -21.9069      2.00000
      4     -21.9062      2.00000
      5     -15.4969      2.00000
      6     -15.4965      2.00000
      7     -13.9418      2.00000
      8     -13.9412      2.00000
      9     -11.3742      2.00000
     10     -11.3736      2.00000
     11     -10.1293      2.00000
     12     -10.1267      2.00000
     13      -9.2249      2.00000
     14      -9.2227      2.00000
     15      -8.6738      2.00000
     16      -8.6729      2.00000
     17      -5.4443      2.00000
     18      -5.4422      2.00000
     19      -4.9484      2.00000
     20      -4.9472      2.00000
     21       2.7492      0.00000
     22       2.7500      0.00000
     23       2.9146      0.00000
     24       2.9154      0.00000
     25       3.5834      0.00000
     26       3.5841      0.00000
     27       4.5459      0.00000
     28       4.5461      0.00000

 k-point    34 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.7650      2.00000
      2     -22.7642      2.00000
      3     -22.7634      2.00000
      4     -22.7630      2.00000
      5     -14.7681      2.00000
      6     -14.7679      2.00000
      7     -14.7668      2.00000
      8     -14.7662      2.00000
      9     -10.3130      2.00000
     10     -10.3124      2.00000
     11     -10.3117      2.00000
     12     -10.3103      2.00000
     13      -9.1720      2.00000
     14      -9.1716      2.00000
     15      -9.1702      2.00000
     16      -9.1696      2.00000
     17      -5.3370      2.00000
     18      -5.3349      2.00000
     19      -5.3343      2.00000
     20      -5.3335      2.00000
     21       3.4575      0.00000
     22       3.4582      0.00000
     23       3.4585      0.00000
     24       3.4603      0.00000
     25       3.7129      0.00000
     26       3.7143      0.00000
     27       3.7155      0.00000
     28       3.7159      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.300  13.699  -0.003   0.005  -0.002   0.008  -0.015   0.006
 13.699  18.220  -0.003   0.006  -0.002   0.010  -0.020   0.007
 -0.003  -0.003  -4.438  -0.003   0.001   8.693   0.006  -0.003
  0.005   0.006  -0.003  -4.433  -0.002   0.006   8.682   0.004
 -0.002  -0.002   0.001  -0.002  -4.439  -0.003   0.004   8.695
  0.008   0.010   8.693   0.006  -0.003 -19.169  -0.013   0.005
 -0.015  -0.020   0.006   8.682   0.004  -0.013 -19.147  -0.008
  0.006   0.007  -0.003   0.004   8.695   0.005  -0.008 -19.173
 total augmentation occupancy for first ion, spin component:           1
  7.224  -3.190  -0.097   0.074  -0.009  -0.026   0.030  -0.007
 -3.190   1.508   0.095  -0.116   0.034   0.018  -0.023   0.006
 -0.097   0.095   1.504  -0.067   0.009   0.135   0.003  -0.003
  0.074  -0.116  -0.067   1.576  -0.049   0.003   0.127   0.002
 -0.009   0.034   0.009  -0.049   1.473  -0.003   0.002   0.135
 -0.026   0.018   0.135   0.003  -0.003   0.014   0.001  -0.001
  0.030  -0.023   0.003   0.127   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.135  -0.001   0.001   0.014


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.1155: real time    0.1157
    FORLOC:  cpu time    0.0157: real time    0.0157
    FORNL :  cpu time    0.1758: real time    0.1765
    STRESS:  cpu time    0.8809: real time    0.8835
    FORCOR:  cpu time    0.1249: real time    0.1253
    FORHAR:  cpu time    0.0391: real time    0.0392
    MIXING:  cpu time    0.0163: real time    0.0164
    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    0.0380: real time    0.0399

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.77444    13.77444    13.77444
  Ewald   17107.69514 16946.03860-18207.06979     0.05282     0.00134     0.05513
  Hartree 17151.10877 17062.16682-16929.43575     0.01168     0.00460     0.00315
  E(xc)    -159.06731  -159.45751  -160.64153     0.00029    -0.00008     0.00078
  Local  -34708.08103-34466.66409 34638.02926    -0.05337    -0.00810    -0.04832
  n-local   -72.80712   -76.10571   -84.34877    -0.00017    -0.00015     0.00244
  augment     2.67491     3.06824     4.41073    -0.00024     0.00003    -0.00043
  Kinetic   664.16572   676.79466   723.36789    -0.00706     0.00748    -0.05043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.91673    -0.93447    -0.21497     0.00000     0.00001    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.45322    -1.31903    -2.12850     0.00396     0.00513    -0.03768
  in kB      -4.50216    -4.08644    -6.59421     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   0.102E-06 -.191E-06 -.713E-06
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   -.191E-06 -.680E-06 0.931E-07
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   0.633E-06 0.202E-06 0.226E-06
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.467E+01   -.248E-06 0.500E-06 -.939E-06
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   0.386E-07 -.946E-08 -.126E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   -.527E-07 -.109E-07 -.426E-07
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   0.332E-07 0.148E-07 0.327E-07
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   -.340E-07 0.552E-07 -.539E-07
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   -.790E-06 -.124E-06 -.737E-06
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   0.439E-06 -.763E-07 0.433E-06
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   -.487E-06 0.356E-08 0.170E-06
   0.128E+02 0.390E+02 0.330E+03   -.206E+02 -.500E+02 -.348E+03   0.774E+01 0.110E+02 0.176E+02   0.258E-06 0.130E-07 -.858E-06
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.184E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.184E-01 0.280E-01   -.300E-06 -.303E-06 -.251E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105904      0.098125     -0.318249
      0.30600      0.32863      0.72962         0.104060     -0.098991      0.323810
      2.30637      1.72224      0.72934         0.107270      0.103180      0.321955
      0.30556      2.48293     29.52288         0.105128     -0.100098     -0.314797
      2.61130      4.30467     28.53534        -0.119047     -0.168472      0.378140
      0.61257      4.21063      1.71905        -0.128804      0.166844     -0.391067
      2.61224      2.14992      1.71825        -0.127357     -0.167941     -0.385194
      0.60995      2.05639     28.53308        -0.117069      0.165497      0.388555
      0.83485      3.83389     29.60436         0.020844     -0.027060      0.157698
      2.83576      0.37109      0.64941         0.012108      0.027939     -0.161794
      0.83513      1.67963      0.64805         0.017144     -0.028335     -0.157337
      2.83535      2.52539     29.60394         0.019819      0.029314      0.158281
 -----------------------------------------------------------------------------------
    total drift:                                0.000180      0.000000     -0.000074


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95530083 eV

  energy  without entropy=      -82.95530083  energy(sigma->0) =      -82.95530083
  enthalpy is  TOTEN    =       -82.95497805 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1176: real time    0.1179


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


     LOOP+:  cpu time   72.6147: real time   72.8415
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   103824. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      22417. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      25528. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       75.135
                            User time (sec):       74.083
                          System time (sec):        1.052
                         Elapsed time (sec):       75.470
  
                   Maximum memory used (kb):      155764.
                   Average memory used (kb):           0.
  
                          Minor page faults:        64148
                          Major page faults:            0
                 Voluntary context switches:         1943
