 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.30  23:19:55
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = smearing-0p3
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = -1
   NSW = 0
   ISIF = 2
   ISMEAR = 1
   SIGMA = 0.3
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 2
   NPAR = 1

 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE Cu 22Jun2005                  
   SHA256 =  0e71e558f37a4e8407882b4609ceaae59938afaad9ced71dfe8490308a0ab630 Cu/POTCAR             
   COPYR  = (c) Copyright 22Jun2005 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Cu: d10 p1                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =  1390.9808 eV,  102.2342 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Cu 22Jun2005                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.000    partial core radius                                                         
   POMASS =   63.546; ZVAL   =   11.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  295.446; ENMIN  =  221.585 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  586.980                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.344    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.302    radius for radial grids                                                     
   RDEPT  =    1.771    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -8850.2468   2.0000                                                             
     2  0  0.50     -1062.3498   2.0000                                                             
     2  1  1.50      -916.8226   6.0000                                                             
     3  0  0.50      -114.6929   2.0000                                                             
     3  1  1.50       -72.1325   6.0000                                                             
     3  2  2.50        -5.0394  10.0000                                                             
     4  0  0.50        -4.6097   1.0000                                                             
     4  1  0.50        -4.0817   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2     -5.0393973     23  2.200                                                                 
     2     10.8846608     23  2.200                                                                 
     0     -4.6097109     23  2.200                                                                 
     0      8.2520465     23  2.200                                                                 
     1     -2.7211652     23  2.200                                                                 
     1     21.7055443     23  2.200                                                                 
     3      2.7211652     23  2.300                                                                 
  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=            2  read in
    real space projection operators read in
  non local Contribution for L=            2  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=            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  =            6
   number of lm-projection operators is LMMAX =           18
 
  PAW_PBE Cu 22Jun2005                  :
 energy of atom  1       EATOM=-1390.9808
 kinetic energy error for atom=    0.0036 (will be added to EATOM!!)
 
 
 POSCAR: Cu
  positions in direct lattice
  velocities in cartesian coordinates


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.57   3 2.57   4 2.57   2 2.57   3 2.57   2 2.57   4 2.57   2 2.57
                             3 2.57   4 2.57   3 2.57   4 2.57
   2  0.000  0.500  0.500-   1 2.57   3 2.57   4 2.57   1 2.57   4 2.57   1 2.57   3 2.57   1 2.57
                             3 2.57   4 2.57   4 2.57   3 2.57
   3  0.500  0.000  0.500-   1 2.57   2 2.57   4 2.57   1 2.57   4 2.57   2 2.57   4 2.57   4 2.57
                             1 2.57   2 2.57   1 2.57   2 2.57
   4  0.500  0.500  0.000-   1 2.57   2 2.57   3 2.57   2 2.57   3 2.57   1 2.57   3 2.57   3 2.57
                             1 2.57   2 2.57   2 2.57   1 2.57
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     3.6350223440
  
  Lattice vectors:
  
 A1 = (   3.6350223440,  -0.0000000000,   0.0000000000)
 A2 = (  -0.0000000000,   3.6350223440,  -0.0000000000)
 A3 = (  -0.0000000000,  -0.0000000000,   3.6350223440)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.6350223440
  
  Lattice vectors:
  
 A1 = (   1.8175111720,  -1.8175111720,   0.0000000000)
 A2 = (   1.8175111720,   0.0000000000,   1.8175111720)
 A3 = (   0.0000000000,  -1.8175111720,   1.8175111720)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry O_h .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.6350223440
  
  Lattice vectors:
  
 A1 = (   1.8175111720,  -1.8175111720,   0.0000000000)
 A2 = (   1.8175111720,   0.0000000000,   1.8175111720)
 A3 = (   0.0000000000,  -1.8175111720,   1.8175111720)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 48 operations are pure point group operations),
 and found     4 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      12.0077

  direct lattice vectors                    reciprocal lattice vectors
     1.817511172 -1.817511172  0.000000000     0.275101473 -0.275101473 -0.275101473
     1.817511172  0.000000000  1.817511172     0.275101473  0.275101473  0.275101473
     0.000000000 -1.817511172  1.817511172    -0.275101473 -0.275101473  0.275101473

  length of vectors
     2.570348949  2.570348949  2.570348949     0.476489728  0.476489728  0.476489728

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1

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

 
 
 KPOINTS: Convergence tutorial fixed structure    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    8    8    8

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.034387684  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  0.034387684  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  0.034387684     0.000000000  0.000000000  0.125000000

  Length of vectors
     0.034387684  0.034387684  0.034387684

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     35 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.125000  0.000000  0.000000      6.000000
  0.250000  0.000000  0.000000      6.000000
  0.375000  0.000000  0.000000      6.000000
  0.500000  0.000000  0.000000      3.000000
  0.125000  0.125000  0.000000     12.000000
  0.250000  0.125000  0.000000     24.000000
  0.375000  0.125000  0.000000     24.000000
  0.500000  0.125000  0.000000     12.000000
  0.250000  0.250000  0.000000     12.000000
  0.375000  0.250000  0.000000     24.000000
  0.500000  0.250000  0.000000     12.000000
  0.375000  0.375000  0.000000     12.000000
  0.500000  0.375000  0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
  0.125000  0.125000  0.125000      8.000000
  0.250000  0.125000  0.125000     24.000000
  0.375000  0.125000  0.125000     24.000000
  0.500000  0.125000  0.125000     12.000000
  0.250000  0.250000  0.125000     24.000000
  0.375000  0.250000  0.125000     48.000000
  0.500000  0.250000  0.125000     24.000000
  0.375000  0.375000  0.125000     24.000000
  0.500000  0.375000  0.125000     24.000000
  0.500000  0.500000  0.125000      6.000000
  0.250000  0.250000  0.250000      8.000000
  0.375000  0.250000  0.250000     24.000000
  0.500000  0.250000  0.250000     12.000000
  0.375000  0.375000  0.250000     24.000000
  0.500000  0.375000  0.250000     24.000000
  0.500000  0.500000  0.250000      6.000000
  0.375000  0.375000  0.375000      8.000000
  0.500000  0.375000  0.375000     12.000000
  0.500000  0.500000  0.375000      6.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.034388  0.000000  0.000000      6.000000
  0.068775  0.000000  0.000000      6.000000
  0.103163  0.000000  0.000000      6.000000
  0.137551  0.000000  0.000000      3.000000
  0.034388  0.034388  0.000000     12.000000
  0.068775  0.034388  0.000000     24.000000
  0.103163  0.034388  0.000000     24.000000
  0.137551  0.034388  0.000000     12.000000
  0.068775  0.068775  0.000000     12.000000
  0.103163  0.068775  0.000000     24.000000
  0.137551  0.068775  0.000000     12.000000
  0.103163  0.103163  0.000000     12.000000
  0.137551  0.103163  0.000000     12.000000
  0.137551  0.137551  0.000000      3.000000
  0.034388  0.034388  0.034388      8.000000
  0.068775  0.034388  0.034388     24.000000
  0.103163  0.034388  0.034388     24.000000
  0.137551  0.034388  0.034388     12.000000
  0.068775  0.068775  0.034388     24.000000
  0.103163  0.068775  0.034388     48.000000
  0.137551  0.068775  0.034388     24.000000
  0.103163  0.103163  0.034388     24.000000
  0.137551  0.103163  0.034388     24.000000
  0.137551  0.137551  0.034388      6.000000
  0.068775  0.068775  0.068775      8.000000
  0.103163  0.068775  0.068775     24.000000
  0.137551  0.068775  0.068775     12.000000
  0.103163  0.103163  0.068775     24.000000
  0.137551  0.103163  0.068775     24.000000
  0.137551  0.137551  0.068775      6.000000
  0.103163  0.103163  0.103163      8.000000
  0.137551  0.103163  0.103163     12.000000
  0.137551  0.137551  0.103163      6.000000
  0.137551  0.137551  0.137551      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     35   k-points in BZ     NKDIM =     35   number of bands    NBANDS=     26
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  13436
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of  12.81, 12.81, 12.81 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.61, 25.61, 25.61 a.u.

 SYSTEM =  smearing-0p3                            
 POSCAR =  Cu                                      

 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  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   6.95  6.95  6.95*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  587.0 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   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

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   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   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   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 = 0.13E+47 mass=  -0.302E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  63.55
  Ionic Valenz
   ZVAL   =  11.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      44.0000    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;   METHOD = LEGACY      
   ISMEAR =     1;   SIGMA  =   0.30  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   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 =  0.96E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.01        81.03
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.589957  3.004583 34.395017  2.527962
  Thomas-Fermi vector in A             =   2.688726
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 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
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   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
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 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
   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
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 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
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 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             4
 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.30


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


  energy-cutoff  :      550.00
  volume of cell :       48.03
      direct lattice vectors                 reciprocal lattice vectors
     3.635022344 -0.000000000  0.000000000     0.275101473  0.000000000  0.000000000
    -0.000000000  3.635022344 -0.000000000     0.000000000  0.275101473  0.000000000
    -0.000000000 -0.000000000  3.635022344     0.000000000  0.000000000  0.275101473

  length of vectors
     3.635022344  3.635022344  3.635022344     0.275101473  0.275101473  0.275101473


 
 k-points in units of 2pi/SCALE and weight: Convergence tutorial fixed structure    
   0.00000000  0.00000000  0.00000000       0.002
   0.03438768  0.00000000  0.00000000       0.012
   0.06877537  0.00000000  0.00000000       0.012
   0.10316305  0.00000000  0.00000000       0.012
   0.13755074  0.00000000  0.00000000       0.006
   0.03438768  0.03438768  0.00000000       0.023
   0.06877537  0.03438768  0.00000000       0.047
   0.10316305  0.03438768  0.00000000       0.047
   0.13755074  0.03438768  0.00000000       0.023
   0.06877537  0.06877537  0.00000000       0.023
   0.10316305  0.06877537  0.00000000       0.047
   0.13755074  0.06877537  0.00000000       0.023
   0.10316305  0.10316305  0.00000000       0.023
   0.13755074  0.10316305  0.00000000       0.023
   0.13755074  0.13755074  0.00000000       0.006
   0.03438768  0.03438768  0.03438768       0.016
   0.06877537  0.03438768  0.03438768       0.047
   0.10316305  0.03438768  0.03438768       0.047
   0.13755074  0.03438768  0.03438768       0.023
   0.06877537  0.06877537  0.03438768       0.047
   0.10316305  0.06877537  0.03438768       0.094
   0.13755074  0.06877537  0.03438768       0.047
   0.10316305  0.10316305  0.03438768       0.047
   0.13755074  0.10316305  0.03438768       0.047
   0.13755074  0.13755074  0.03438768       0.012
   0.06877537  0.06877537  0.06877537       0.016
   0.10316305  0.06877537  0.06877537       0.047
   0.13755074  0.06877537  0.06877537       0.023
   0.10316305  0.10316305  0.06877537       0.047
   0.13755074  0.10316305  0.06877537       0.047
   0.13755074  0.13755074  0.06877537       0.012
   0.10316305  0.10316305  0.10316305       0.016
   0.13755074  0.10316305  0.10316305       0.023
   0.13755074  0.13755074  0.10316305       0.012
   0.13755074  0.13755074  0.13755074       0.002
 
 k-points in reciprocal lattice and weights: Convergence tutorial fixed structure    
   0.00000000  0.00000000  0.00000000       0.002
   0.12500000  0.00000000  0.00000000       0.012
   0.25000000  0.00000000  0.00000000       0.012
   0.37500000  0.00000000  0.00000000       0.012
   0.50000000  0.00000000  0.00000000       0.006
   0.12500000  0.12500000  0.00000000       0.023
   0.25000000  0.12500000  0.00000000       0.047
   0.37500000  0.12500000  0.00000000       0.047
   0.50000000  0.12500000  0.00000000       0.023
   0.25000000  0.25000000  0.00000000       0.023
   0.37500000  0.25000000  0.00000000       0.047
   0.50000000  0.25000000  0.00000000       0.023
   0.37500000  0.37500000  0.00000000       0.023
   0.50000000  0.37500000  0.00000000       0.023
   0.50000000  0.50000000  0.00000000       0.006
   0.12500000  0.12500000  0.12500000       0.016
   0.25000000  0.12500000  0.12500000       0.047
   0.37500000  0.12500000  0.12500000       0.047
   0.50000000  0.12500000  0.12500000       0.023
   0.25000000  0.25000000  0.12500000       0.047
   0.37500000  0.25000000  0.12500000       0.094
   0.50000000  0.25000000  0.12500000       0.047
   0.37500000  0.37500000  0.12500000       0.047
   0.50000000  0.37500000  0.12500000       0.047
   0.50000000  0.50000000  0.12500000       0.012
   0.25000000  0.25000000  0.25000000       0.016
   0.37500000  0.25000000  0.25000000       0.047
   0.50000000  0.25000000  0.25000000       0.023
   0.37500000  0.37500000  0.25000000       0.047
   0.50000000  0.37500000  0.25000000       0.047
   0.50000000  0.50000000  0.25000000       0.012
   0.37500000  0.37500000  0.37500000       0.016
   0.50000000  0.37500000  0.37500000       0.023
   0.50000000  0.50000000  0.37500000       0.012
   0.50000000  0.50000000  0.50000000       0.002
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.00000000  0.50000000
   0.50000000  0.50000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.00000000  1.81751117  1.81751117
   1.81751117  0.00000000  1.81751117
   1.81751117  1.81751117  0.00000000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1365
 k-point     2 :   0.1250 0.0000 0.0000  plane waves:    1382
 k-point     3 :   0.2500 0.0000 0.0000  plane waves:    1406
 k-point     4 :   0.3750 0.0000 0.0000  plane waves:    1406
 k-point     5 :   0.5000 0.0000 0.0000  plane waves:    1422
 k-point     6 :   0.1250 0.1250 0.0000  plane waves:    1404
 k-point     7 :   0.2500 0.1250 0.0000  plane waves:    1393
 k-point     8 :   0.3750 0.1250 0.0000  plane waves:    1396
 k-point     9 :   0.5000 0.1250 0.0000  plane waves:    1418
 k-point    10 :   0.2500 0.2500 0.0000  plane waves:    1408
 k-point    11 :   0.3750 0.2500 0.0000  plane waves:    1404
 k-point    12 :   0.5000 0.2500 0.0000  plane waves:    1416
 k-point    13 :   0.3750 0.3750 0.0000  plane waves:    1412
 k-point    14 :   0.5000 0.3750 0.0000  plane waves:    1408
 k-point    15 :   0.5000 0.5000 0.0000  plane waves:    1372
 k-point    16 :   0.1250 0.1250 0.1250  plane waves:    1394
 k-point    17 :   0.2500 0.1250 0.1250  plane waves:    1397
 k-point    18 :   0.3750 0.1250 0.1250  plane waves:    1401
 k-point    19 :   0.5000 0.1250 0.1250  plane waves:    1426
 k-point    20 :   0.2500 0.2500 0.1250  plane waves:    1405
 k-point    21 :   0.3750 0.2500 0.1250  plane waves:    1413
 k-point    22 :   0.5000 0.2500 0.1250  plane waves:    1402
 k-point    23 :   0.3750 0.3750 0.1250  plane waves:    1415
 k-point    24 :   0.5000 0.3750 0.1250  plane waves:    1408
 k-point    25 :   0.5000 0.5000 0.1250  plane waves:    1408
 k-point    26 :   0.2500 0.2500 0.2500  plane waves:    1412
 k-point    27 :   0.3750 0.2500 0.2500  plane waves:    1417
 k-point    28 :   0.5000 0.2500 0.2500  plane waves:    1402
 k-point    29 :   0.3750 0.3750 0.2500  plane waves:    1412
 k-point    30 :   0.5000 0.3750 0.2500  plane waves:    1414
 k-point    31 :   0.5000 0.5000 0.2500  plane waves:    1420
 k-point    32 :   0.3750 0.3750 0.3750  plane waves:    1415
 k-point    33 :   0.5000 0.3750 0.3750  plane waves:    1414
 k-point    34 :   0.5000 0.5000 0.3750  plane waves:    1412
 k-point    35 :   0.5000 0.5000 0.5000  plane waves:    1376

 maximum and minimum number of plane-waves per node :      1426     1365

 maximum number of plane-waves:      1426
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7


 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    74862. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       7278. kBytes
   fftplans                                :       6192. kBytes
   grid                                    :       9520. kBytes
   one-center                              :         62. kBytes
   wavefun                                 :      21810. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   2197 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      44.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         12965 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.488
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0024: real time      0.0024


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.0455: real time      0.0474
    SETDIJ:  cpu time      0.3636: real time      0.3631
     EDDAV:  cpu time      1.3777: real time      1.3807
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.7894: real time      1.7938

 eigenvalue-minimisations  :  1876
 total energy-change (2. order) : 0.3369776E+03  (-0.2126496E+04)
 number of electron      44.0000000 magnetization 
 augmentation part       44.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1460.69855426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.95663548
  PAW double counting   =      4912.82663951    -5336.19386850
  entropy T*S    EENTRO =         0.00260083
  eigenvalues    EBANDS =       625.87777724
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       336.97758495 eV

  energy without entropy =      336.97498412  energy(sigma->0) =      336.97671801


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




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


     EDDAV:  cpu time      1.1046: real time      1.1035
       DOS:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.1082: real time      1.1070

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.3285755E+03  (-0.3230672E+03)
 number of electron      44.0000000 magnetization 
 augmentation part       44.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1460.69855426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.95663548
  PAW double counting   =      4912.82663951    -5336.19386850
  entropy T*S    EENTRO =        -0.01282851
  eigenvalues    EBANDS =       297.31769234
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         8.40207072 eV

  energy without entropy =        8.41489923  energy(sigma->0) =        8.40634689


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




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


     EDDAV:  cpu time      1.1524: real time      1.1510
       DOS:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      1.1563: real time      1.1549

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.2625886E+02  (-0.2515374E+02)
 number of electron      44.0000000 magnetization 
 augmentation part       44.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1460.69855426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.95663548
  PAW double counting   =      4912.82663951    -5336.19386850
  entropy T*S    EENTRO =        -0.01492794
  eigenvalues    EBANDS =       271.06093184
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.85678922 eV

  energy without entropy =      -17.84186128  energy(sigma->0) =      -17.85181324


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




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


     EDDAV:  cpu time      1.2436: real time      1.2419
       DOS:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      1.2478: real time      1.2460

 eigenvalue-minimisations  :  2098
 total energy-change (2. order) :-0.6210418E+00  (-0.6191294E+00)
 number of electron      44.0000000 magnetization 
 augmentation part       44.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1460.69855426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.95663548
  PAW double counting   =      4912.82663951    -5336.19386850
  entropy T*S    EENTRO =        -0.01467124
  eigenvalues    EBANDS =       270.43963338
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.47783097 eV

  energy without entropy =      -18.46315974  energy(sigma->0) =      -18.47294056


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




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


     EDDAV:  cpu time      1.3426: real time      1.3412
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.1330: real time      0.1327
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      1.4842: real time      1.4825

 eigenvalue-minimisations  :  2366
 total energy-change (2. order) :-0.7802959E-02  (-0.7802127E-02)
 number of electron      43.9999981 magnetization 
 augmentation part       25.9553414 magnetization 

 Broyden mixing:
  rms(total) = 0.15313E+01    rms(broyden)= 0.15312E+01
  rms(prec ) = 0.35867E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1460.69855426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.95663548
  PAW double counting   =      4912.82663951    -5336.19386850
  entropy T*S    EENTRO =        -0.01463527
  eigenvalues    EBANDS =       270.43179445
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.48563393 eV

  energy without entropy =      -18.47099867  energy(sigma->0) =      -18.48075551


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




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


    POTLOK:  cpu time      0.0066: real time      0.0066
    SETDIJ:  cpu time      0.3599: real time      0.3595
     EDDAV:  cpu time      1.1603: real time      1.1587
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.1233: real time      0.1232
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      1.6586: real time      1.6566

 eigenvalue-minimisations  :  1940
 total energy-change (2. order) : 0.2103461E+01  (-0.4128839E+01)
 number of electron      43.9999980 magnetization 
 augmentation part       29.2607603 magnetization 

 Broyden mixing:
  rms(total) = 0.78807E+00    rms(broyden)= 0.78798E+00
  rms(prec ) = 0.16861E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6612
  0.6612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1348.46329411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       177.39601544
  PAW double counting   =      4980.20178463    -5381.28710942
  entropy T*S    EENTRO =         0.00662897
  eigenvalues    EBANDS =       143.55744727
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38217255 eV

  energy without entropy =      -16.38880153  energy(sigma->0) =      -16.38438221


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.3602: real time      0.3597
     EDDAV:  cpu time      1.1952: real time      1.1939
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.1230: real time      0.1229
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      1.6931: real time      1.6912

 eigenvalue-minimisations  :  1998
 total energy-change (2. order) : 0.1437502E+01  (-0.7304797E+00)
 number of electron      43.9999980 magnetization 
 augmentation part       28.0380470 magnetization 

 Broyden mixing:
  rms(total) = 0.88703E-01    rms(broyden)= 0.88645E-01
  rms(prec ) = 0.21922E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3032
  1.9594  0.6471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1382.73205197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.19057158
  PAW double counting   =      5077.30860006    -5497.60565945
  entropy T*S    EENTRO =        -0.00308177
  eigenvalues    EBANDS =       196.69059608
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94467080 eV

  energy without entropy =      -14.94158903  energy(sigma->0) =      -14.94364355


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




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


    POTLOK:  cpu time      0.0055: real time      0.0056
    SETDIJ:  cpu time      0.3612: real time      0.3607
     EDDAV:  cpu time      1.3432: real time      1.3415
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.1229: real time      0.1227
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      1.8415: real time      1.8392

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) : 0.2170040E-01  (-0.1440706E-01)
 number of electron      43.9999981 magnetization 
 augmentation part       27.9406795 magnetization 

 Broyden mixing:
  rms(total) = 0.90137E-01    rms(broyden)= 0.90131E-01
  rms(prec ) = 0.21527E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2776
  0.7363  0.7363  2.3601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1374.76004177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.87886914
  PAW double counting   =      5218.03389308    -5647.88464397
  entropy T*S    EENTRO =        -0.00403961
  eigenvalues    EBANDS =       198.60663806
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.92297040 eV

  energy without entropy =      -14.91893080  energy(sigma->0) =      -14.92162387


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




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


    POTLOK:  cpu time      0.0056: real time      0.0056
    SETDIJ:  cpu time      0.3617: real time      0.3612
     EDDAV:  cpu time      1.1802: real time      1.1788
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.1242: real time      0.1241
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      1.6806: real time      1.6787

 eigenvalue-minimisations  :  1972
 total energy-change (2. order) : 0.1391272E-01  (-0.4886070E-02)
 number of electron      43.9999980 magnetization 
 augmentation part       28.0593816 magnetization 

 Broyden mixing:
  rms(total) = 0.40505E-02    rms(broyden)= 0.40396E-02
  rms(prec ) = 0.73602E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5543
  0.6890  0.8932  2.6610  1.9740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1367.90562808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.56225499
  PAW double counting   =      5253.96569350    -5685.31859875
  entropy T*S    EENTRO =        -0.00185590
  eigenvalues    EBANDS =       193.58272190
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.90905768 eV

  energy without entropy =      -14.90720178  energy(sigma->0) =      -14.90843905


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




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


    POTLOK:  cpu time      0.0063: real time      0.0063
    SETDIJ:  cpu time      0.3595: real time      0.3590
     EDDAV:  cpu time      1.3068: real time      1.3051
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.1256: real time      0.1256
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      1.8072: real time      1.8048

 eigenvalue-minimisations  :  2258
 total energy-change (2. order) :-0.1719972E-03  (-0.1612167E-03)
 number of electron      43.9999980 magnetization 
 augmentation part       28.0542989 magnetization 

 Broyden mixing:
  rms(total) = 0.19295E-02    rms(broyden)= 0.19294E-02
  rms(prec ) = 0.38446E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5111
  2.6406  2.4879  0.8709  0.8709  0.6852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1368.26454746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.57991059
  PAW double counting   =      5248.75481821    -5680.01458460
  entropy T*S    EENTRO =        -0.00196258
  eigenvalues    EBANDS =       193.83078151
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.90922968 eV

  energy without entropy =      -14.90726710  energy(sigma->0) =      -14.90857548


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




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


    POTLOK:  cpu time      0.0062: real time      0.0062
    SETDIJ:  cpu time      0.3597: real time      0.3593
     EDDAV:  cpu time      1.2853: real time      1.2840
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.1239: real time      0.1237
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      1.7838: real time      1.7818

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.2989115E-05  (-0.5633837E-05)
 number of electron      43.9999980 magnetization 
 augmentation part       28.0565877 magnetization 

 Broyden mixing:
  rms(total) = 0.49172E-03    rms(broyden)= 0.49153E-03
  rms(prec ) = 0.11590E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5169
  2.6184  2.4843  0.6874  0.9290  1.0753  1.3067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1368.30271921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.58133764
  PAW double counting   =      5245.22117547    -5676.36718199
  entropy T*S    EENTRO =        -0.00192948
  eigenvalues    EBANDS =       193.75373623
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.90922669 eV

  energy without entropy =      -14.90729721  energy(sigma->0) =      -14.90858353


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




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


    POTLOK:  cpu time      0.0055: real time      0.0055
    SETDIJ:  cpu time      0.3536: real time      0.3533
     EDDAV:  cpu time      0.9067: real time      0.9056
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.1190: real time      0.1190
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      1.3935: real time      1.3919

 eigenvalue-minimisations  :  1350
 total energy-change (2. order) :-0.3773231E-05  (-0.2150038E-06)
 number of electron      43.9999980 magnetization 
 augmentation part       28.0568593 magnetization 

 Broyden mixing:
  rms(total) = 0.81960E-04    rms(broyden)= 0.81898E-04
  rms(prec ) = 0.16072E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5423
  2.6980  2.2971  2.2971  0.6874  1.0391  0.9106  0.8666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1368.22717324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.57799332
  PAW double counting   =      5246.15344247    -5677.35638087
  entropy T*S    EENTRO =        -0.00192310
  eigenvalues    EBANDS =       193.73845630
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.90923046 eV

  energy without entropy =      -14.90730736  energy(sigma->0) =      -14.90858943


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




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


    POTLOK:  cpu time      0.0055: real time      0.0055
    SETDIJ:  cpu time      0.3494: real time      0.3489
     EDDAV:  cpu time      0.7162: real time      0.7154
       DOS:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.0748: real time      1.0734

 eigenvalue-minimisations  :   932
 total energy-change (2. order) :-0.5038698E-06  (-0.1438145E-07)
 number of electron      43.9999980 magnetization 
 augmentation part       28.0568593 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1368.22751937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.57791402
  PAW double counting   =      5246.18428395    -5677.38944368
  entropy T*S    EENTRO =        -0.00192394
  eigenvalues    EBANDS =       193.74110339
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.90923096 eV

  energy without entropy =      -14.90730703  energy(sigma->0) =      -14.90858965


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




 average (electrostatic) potential at core
  the test charge radii are     0.9430
  (the norm of the test charge is              1.0000)
       1 -63.8556       2 -63.8556       3 -63.8556       4 -63.8556
 
 
 
 E-fermi :   7.3695     XC(G=0): -12.6288     alpha+bet :-13.2034

 val. band max:        7.3399301960   @ k =   0.3750   0.3750   0.2500
 cond. band min:       7.5190733938   @ k =   0.3750   0.3750   0.3750
 fundamental gap:      0.1791431977
 Fermi energy:         7.3694696795

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.8432      2.00000
      2       2.6053      2.00000
      3       2.6053      2.00000
      4       2.6053      2.00000
      5       3.0553      2.00000
      6       3.0553      2.00000
      7       3.0553      2.00000
      8       4.4143      2.00000
      9       4.4143      2.00000
     10       4.4143      2.00000
     11       5.2158      2.00000
     12       5.2158      2.00000
     13       5.7522      2.00000
     14       5.7522      2.00000
     15       5.7522      2.00000
     16       5.9098      2.00000
     17       5.9098      2.00000
     18       5.9098      2.00000
     19       5.9098      2.00000
     20       5.9098      2.00000
     21       5.9098      2.00000
     22       8.8932     -0.00000
     23       8.8932     -0.00000
     24       8.8932     -0.00000
     25      14.3845      0.00000
     26      14.3845      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.6558      2.00000
      2       2.5984      2.00000
      3       2.6910      2.00000
      4       2.6910      2.00000
      5       3.1043      2.00000
      6       3.1074      2.00000
      7       3.1074      2.00000
      8       4.3597      2.00000
      9       4.4581      2.00000
     10       4.4581      2.00000
     11       5.1666      2.00000
     12       5.2358      2.00000
     13       5.6094      2.00000
     14       5.6094      2.00000
     15       5.6884      2.00000
     16       5.6884      2.00000
     17       5.7313      2.00000
     18       5.8348      2.00000
     19       5.8348      2.00000
     20       5.9099      2.00000
     21       5.9099      2.00000
     22       7.8624     -0.04216
     23       9.3622     -0.00000
     24       9.3622     -0.00000
     25      14.4546      0.00000
     26      14.4546      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.1029      2.00000
      2       2.4841      2.00000
      3       2.9197      2.00000
      4       2.9197      2.00000
      5       3.2450      2.00000
      6       3.2658      2.00000
      7       3.2658      2.00000
      8       4.2056      2.00000
      9       4.5871      2.00000
     10       4.5871      2.00000
     11       5.0145      2.00000
     12       5.0145      2.00000
     13       5.0324      2.00000
     14       5.2928      2.00000
     15       5.5123      2.00000
     16       5.5123      2.00000
     17       5.6317      2.00000
     18       5.6317      2.00000
     19       5.6720      2.00000
     20       5.9102      2.00000
     21       5.9102      2.00000
     22       6.1839      2.00000
     23      10.4598     -0.00000
     24      10.4598     -0.00000
     25      14.6797      0.00000
     26      14.6797      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.2202      2.00000
      2       1.9460      2.00000
      3       3.1940      2.00000
      4       3.1940      2.00000
      5       3.4587      2.00000
      6       3.5354      2.00000
      7       3.5354      2.00000
      8       3.9785      2.00000
      9       4.4214      2.00000
     10       4.4214      2.00000
     11       4.7931      2.00000
     12       4.7931      2.00000
     13       4.8610      2.00000
     14       5.0661      2.00000
     15       5.2900      2.00000
     16       5.2900      2.00000
     17       5.3537      2.00000
     18       5.3537      2.00000
     19       5.3787      2.00000
     20       5.5839      2.00000
     21       5.9105      2.00000
     22       5.9105      2.00000
     23      11.8823     -0.00000
     24      11.8823     -0.00000
     25      15.0980      0.00000
     26      15.0981      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.8925      2.00000
      2       0.8925      2.00000
      3       3.3296      2.00000
      4       3.3296      2.00000
      5       3.7158      2.00000
      6       3.7158      2.00000
      7       3.9210      2.00000
      8       3.9210      2.00000
      9       3.9210      2.00000
     10       3.9210      2.00000
     11       4.7707      2.00000
     12       4.7707      2.00000
     13       5.0587      2.00000
     14       5.0587      2.00000
     15       5.0587      2.00000
     16       5.0587      2.00000
     17       5.1758      2.00000
     18       5.1758      2.00000
     19       5.4808      2.00000
     20       5.4808      2.00000
     21       5.9106      2.00000
     22       5.9106      2.00000
     23      13.5256      0.00000
     24      13.5256      0.00000
     25      13.5256      0.00000
     26      13.5256      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.4701      2.00000
      2       2.6889      2.00000
      3       2.6889      2.00000
      4       2.7722      2.00000
      5       3.1543      2.00000
      6       3.1543      2.00000
      7       3.1555      2.00000
      8       4.3312      2.00000
      9       4.4785      2.00000
     10       4.4916      2.00000
     11       5.1546      2.00000
     12       5.2289      2.00000
     13       5.4175      2.00000
     14       5.4729      2.00000
     15       5.4729      2.00000
     16       5.6305      2.00000
     17       5.6996      2.00000
     18       5.6996      2.00000
     19       5.8345      2.00000
     20       5.8345      2.00000
     21       5.8612      2.00000
     22       8.3203     -0.00007
     23       8.3203     -0.00007
     24       9.7719     -0.00000
     25      14.5251      0.00000
     26      15.9007      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.9229      2.00000
      2       2.5899      2.00000
      3       2.9321      2.00000
      4       2.9895      2.00000
      5       3.2886      2.00000
      6       3.2992      2.00000
      7       3.3059      2.00000
      8       4.1975      2.00000
      9       4.5834      2.00000
     10       4.5942      2.00000
     11       4.8780      2.00000
     12       4.9293      2.00000
     13       5.0504      2.00000
     14       5.1433      2.00000
     15       5.2933      2.00000
     16       5.4696      2.00000
     17       5.5236      2.00000
     18       5.6307      2.00000
     19       5.6388      2.00000
     20       5.8336      2.00000
     21       5.8356      2.00000
     22       6.7430      2.01189
     23       9.2955     -0.00000
     24      10.7905     -0.00000
     25      14.6973      0.00000
     26      15.3168      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.0509      2.00000
      2       2.0745      2.00000
      3       3.2308      2.00000
      4       3.2611      2.00000
      5       3.4924      2.00000
      6       3.5275      2.00000
      7       3.5629      2.00000
      8       3.9852      2.00000
      9       4.3107      2.00000
     10       4.3946      2.00000
     11       4.6576      2.00000
     12       4.7251      2.00000
     13       4.7956      2.00000
     14       4.9821      2.00000
     15       5.2665      2.00000
     16       5.3016      2.00000
     17       5.3526      2.00000
     18       5.4086      2.00000
     19       5.4581      2.00000
     20       5.8307      2.00000
     21       5.8322      2.00000
     22       5.8462      2.00000
     23      10.4899     -0.00000
     24      12.1626     -0.00000
     25      13.4004      0.00000
     26      15.2614      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       1.0444      2.00000
      2       1.0444      2.00000
      3       3.3951      2.00000
      4       3.3951      2.00000
      5       3.7367      2.00000
      6       3.7367      2.00000
      7       3.8505      2.00000
      8       3.8505      2.00000
      9       3.9280      2.00000
     10       3.9280      2.00000
     11       4.6050      2.00000
     12       4.6050      2.00000
     13       5.0588      2.00000
     14       5.0588      2.00000
     15       5.1617      2.00000
     16       5.1617      2.00000
     17       5.1737      2.00000
     18       5.1737      2.00000
     19       5.5623      2.00000
     20       5.5623      2.00000
     21       5.8308      2.00000
     22       5.8308      2.00000
     23      11.8513     -0.00000
     24      11.8513     -0.00000
     25      13.7762      0.00000
     26      13.7762      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.3940      2.00000
      2       2.8780      2.00000
      3       2.8780      2.00000
      4       3.1723      2.00000
      5       3.4014      2.00000
      6       3.4202      2.00000
      7       3.4202      2.00000
      8       4.1352      2.00000
      9       4.5696      2.00000
     10       4.5696      2.00000
     11       4.5832      2.00000
     12       4.6585      2.00000
     13       4.6708      2.00000
     14       5.0150      2.00000
     15       5.3464      2.00000
     16       5.3819      2.00000
     17       5.4836      2.00000
     18       5.4836      2.00000
     19       5.6283      2.00000
     20       5.6283      2.00000
     21       5.7188      2.00000
     22       7.6042      0.02919
     23       7.6042      0.02919
     24      11.6757     -0.00000
     25      13.0537     -0.00000
     26      15.1008      0.00000

 k-point    11 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.4422      2.00000
      2       2.4286      2.00000
      3       3.2505      2.00000
      4       3.4140      2.00000
      5       3.5348      2.00000
      6       3.5917      2.00000
      7       3.6400      2.00000
      8       3.9890      2.00000
      9       4.0886      2.00000
     10       4.3065      2.00000
     11       4.3492      2.00000
     12       4.5437      2.00000
     13       4.8230      2.00000
     14       4.9776      2.00000
     15       5.1869      2.00000
     16       5.2741      2.00000
     17       5.3288      2.00000
     18       5.3523      2.00000
     19       5.5847      2.00000
     20       5.6270      2.00000
     21       5.6551      2.00000
     22       6.4539      2.00014
     23       8.6029     -0.00000
     24      11.2595     -0.00000
     25      12.9443     -0.00000
     26      15.6011      0.00000

 k-point    12 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       1.4769      2.00000
      2       1.4769      2.00000
      3       3.5235      2.00000
      4       3.5235      2.00000
      5       3.7090      2.00000
      6       3.7090      2.00000
      7       3.7933      2.00000
      8       3.7933      2.00000
      9       3.9429      2.00000
     10       3.9429      2.00000
     11       4.4070      2.00000
     12       4.4070      2.00000
     13       5.0672      2.00000
     14       5.0672      2.00000
     15       5.1074      2.00000
     16       5.1074      2.00000
     17       5.1324      2.00000
     18       5.1324      2.00000
     19       5.6320      2.00000
     20       5.6320      2.00000
     21       5.8886      2.00000
     22       5.8886      2.00000
     23       9.7934     -0.00000
     24       9.7934     -0.00000
     25      14.4896      0.00000
     26      14.4896      0.00000

 k-point    13 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       1.2049      2.00000
      2       2.8976      2.00000
      3       2.8976      2.00000
      4       3.4241      2.00000
      5       3.7087      2.00000
      6       3.7500      2.00000
      7       3.7500      2.00000
      8       3.9538      2.00000
      9       4.0716      2.00000
     10       4.0716      2.00000
     11       4.1499      2.00000
     12       4.4502      2.00000
     13       4.8980      2.00000
     14       4.9201      2.00000
     15       5.0618      2.00000
     16       5.1400      2.00000
     17       5.1400      2.00000
     18       5.3623      2.00000
     19       5.3623      2.00000
     20       5.4949      2.00000
     21       5.9031      2.00000
     22       7.1981      1.81336
     23       7.1981      1.81336
     24       9.5009     -0.00000
     25      14.1146      0.00000
     26      16.2065      0.00000

 k-point    14 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       2.1077      2.00000
      2       2.1077      2.00000
      3       3.2748      2.00000
      4       3.2748      2.00000
      5       3.8660      2.00000
      6       3.8660      2.00000
      7       3.8887      2.00000
      8       3.8887      2.00000
      9       3.9486      2.00000
     10       3.9486      2.00000
     11       4.2717      2.00000
     12       4.2717      2.00000
     13       4.9583      2.00000
     14       4.9583      2.00000
     15       5.0121      2.00000
     16       5.0121      2.00000
     17       5.1085      2.00000
     18       5.1085      2.00000
     19       5.4012      2.00000
     20       5.4012      2.00000
     21       6.3746      2.00003
     22       6.3746      2.00003
     23       8.1693     -0.00107
     24       8.1693     -0.00107
     25      15.5850      0.00000
     26      15.5850      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       2.7694      2.00000
      2       2.7694      2.00000
      3       2.7694      2.00000
      4       2.7694      2.00000
      5       3.9248      2.00000
      6       3.9248      2.00000
      7       3.9248      2.00000
      8       3.9248      2.00000
      9       4.1259      2.00000
     10       4.1259      2.00000
     11       4.1259      2.00000
     12       4.1259      2.00000
     13       4.8996      2.00000
     14       4.8996      2.00000
     15       4.8996      2.00000
     16       4.8996      2.00000
     17       5.2153      2.00000
     18       5.2153      2.00000
     19       5.2153      2.00000
     20       5.2153      2.00000
     21       7.0706      2.04949
     22       7.0706      2.04949
     23       7.0706      2.04949
     24       7.0706      2.04949
     25      16.9900      0.00000
     26      16.9900      0.00000

 k-point    16 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -1.2865      2.00000
      2       2.7731      2.00000
      3       2.7731      2.00000
      4       2.7731      2.00000
      5       3.2007      2.00000
      6       3.2007      2.00000
      7       3.2007      2.00000
      8       4.3077      2.00000
      9       4.5054      2.00000
     10       4.5054      2.00000
     11       5.1877      2.00000
     12       5.1877      2.00000
     13       5.2991      2.00000
     14       5.2991      2.00000
     15       5.2991      2.00000
     16       5.5565      2.00000
     17       5.5565      2.00000
     18       5.5565      2.00000
     19       5.8504      2.00000
     20       5.8504      2.00000
     21       5.8504      2.00000
     22       8.6911     -0.00000
     23       8.6911     -0.00000
     24       8.6911     -0.00000
     25      16.0117      0.00000
     26      16.0117      0.00000

 k-point    17 :       0.2500    0.1250    0.1250
  band No.  band energies     occupation 
      1      -0.7460      2.00000
      2       2.6837      2.00000
      3       2.9985      2.00000
      4       2.9985      2.00000
      5       3.3314      2.00000
      6       3.3392      2.00000
      7       3.3392      2.00000
      8       4.1936      2.00000
      9       4.5810      2.00000
     10       4.5882      2.00000
     11       4.8119      2.00000
     12       4.8119      2.00000
     13       4.9612      2.00000
     14       5.0934      2.00000
     15       5.2795      2.00000
     16       5.3761      2.00000
     17       5.4185      2.00000
     18       5.4185      2.00000
     19       5.7972      2.00000
     20       5.8203      2.00000
     21       5.8203      2.00000
     22       7.0670      2.05195
     23       9.5652     -0.00000
     24       9.5652     -0.00000
     25      15.4534      0.00000
     26      15.4534      0.00000

 k-point    18 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1       0.1131      2.00000
      2       2.1880      2.00000
      3       3.2871      2.00000
      4       3.2871      2.00000
      5       3.5298      2.00000
      6       3.5447      2.00000
      7       3.5447      2.00000
      8       3.9986      2.00000
      9       4.3181      2.00000
     10       4.3181      2.00000
     11       4.5982      2.00000
     12       4.6190      2.00000
     13       4.7290      2.00000
     14       5.1009      2.00000
     15       5.1491      2.00000
     16       5.2416      2.00000
     17       5.2416      2.00000
     18       5.4110      2.00000
     19       5.6943      2.00000
     20       5.7941      2.00000
     21       5.7941      2.00000
     22       5.9737      2.00000
     23      10.6832     -0.00000
     24      10.6832     -0.00000
     25      13.6863      0.00000
     26      13.6863      0.00000

 k-point    19 :       0.5000    0.1250    0.1250
  band No.  band energies     occupation 
      1       1.1864      2.00000
      2       1.1864      2.00000
      3       3.4644      2.00000
      4       3.4644      2.00000
      5       3.6916      2.00000
      6       3.6916      2.00000
      7       3.7644      2.00000
      8       3.7644      2.00000
      9       4.0331      2.00000
     10       4.0331      2.00000
     11       4.5362      2.00000
     12       4.5362      2.00000
     13       4.9221      2.00000
     14       4.9221      2.00000
     15       5.1422      2.00000
     16       5.1422      2.00000
     17       5.3917      2.00000
     18       5.3917      2.00000
     19       5.5577      2.00000
     20       5.5577      2.00000
     21       5.7860      2.00000
     22       5.7860      2.00000
     23      11.6766     -0.00000
     24      11.6766     -0.00000
     25      12.4801     -0.00000
     26      12.4801     -0.00000

 k-point    20 :       0.2500    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.2274      2.00000
      2       2.9303      2.00000
      3       2.9303      2.00000
      4       3.1633      2.00000
      5       3.4453      2.00000
      6       3.4617      2.00000
      7       3.4617      2.00000
      8       4.1485      2.00000
      9       4.5380      2.00000
     10       4.5380      2.00000
     11       4.5784      2.00000
     12       4.5982      2.00000
     13       4.6142      2.00000
     14       5.1082      2.00000
     15       5.2410      2.00000
     16       5.2590      2.00000
     17       5.2590      2.00000
     18       5.3511      2.00000
     19       5.7667      2.00000
     20       5.7681      2.00000
     21       5.7681      2.00000
     22       7.7956     -0.06200
     23       7.7956     -0.06200
     24      10.2509     -0.00000
     25      13.3704      0.00000
     26      16.1073      0.00000

 k-point    21 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       0.5879      2.00000
      2       2.4881      2.00000
      3       3.2293      2.00000
      4       3.3517      2.00000
      5       3.5874      2.00000
      6       3.6482      2.00000
      7       3.6484      2.00000
      8       4.0268      2.00000
      9       4.1767      2.00000
     10       4.3165      2.00000
     11       4.3460      2.00000
     12       4.5378      2.00000
     13       4.6941      2.00000
     14       5.0409      2.00000
     15       5.0945      2.00000
     16       5.1334      2.00000
     17       5.1541      2.00000
     18       5.5496      2.00000
     19       5.6421      2.00000
     20       5.7015      2.00000
     21       5.7019      2.00000
     22       6.5127      2.00041
     23       8.7287     -0.00000
     24      10.8333     -0.00000
     25      12.0261     -0.00000
     26      14.3172      0.00000

 k-point    22 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1       1.5846      2.00000
      2       1.5846      2.00000
      3       3.4360      2.00000
      4       3.4360      2.00000
      5       3.6662      2.00000
      6       3.6662      2.00000
      7       3.8493      2.00000
      8       3.8493      2.00000
      9       4.1213      2.00000
     10       4.1213      2.00000
     11       4.4038      2.00000
     12       4.4038      2.00000
     13       4.8379      2.00000
     14       4.8379      2.00000
     15       5.0377      2.00000
     16       5.0377      2.00000
     17       5.3961      2.00000
     18       5.3961      2.00000
     19       5.6743      2.00000
     20       5.6743      2.00000
     21       5.8519      2.00000
     22       5.8519      2.00000
     23       9.8464     -0.00000
     24       9.8464     -0.00000
     25      12.8360     -0.00000
     26      12.8360     -0.00000

 k-point    23 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       1.3113      2.00000
      2       2.8490      2.00000
      3       2.8490      2.00000
      4       3.2784      2.00000
      5       3.7786      2.00000
      6       3.8470      2.00000
      7       3.8470      2.00000
      8       4.0352      2.00000
      9       4.1480      2.00000
     10       4.1480      2.00000
     11       4.2717      2.00000
     12       4.4588      2.00000
     13       4.6882      2.00000
     14       4.9419      2.00000
     15       4.9485      2.00000
     16       4.9485      2.00000
     17       5.1604      2.00000
     18       5.5457      2.00000
     19       5.5457      2.00000
     20       5.5898      2.00000
     21       5.8581      2.00000
     22       7.2311      1.69609
     23       7.2311      1.69609
     24       9.4901     -0.00000
     25      12.5648     -0.00000
     26      15.2870      0.00000

 k-point    24 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       2.1425      2.00000
      2       2.1425      2.00000
      3       3.1221      2.00000
      4       3.1221      2.00000
      5       3.9264      2.00000
      6       3.9264      2.00000
      7       3.9870      2.00000
      8       3.9870      2.00000
      9       4.1616      2.00000
     10       4.1616      2.00000
     11       4.2955      2.00000
     12       4.2955      2.00000
     13       4.7709      2.00000
     14       4.7709      2.00000
     15       4.8795      2.00000
     16       4.8795      2.00000
     17       5.3211      2.00000
     18       5.3211      2.00000
     19       5.5185      2.00000
     20       5.5185      2.00000
     21       6.3374      2.00001
     22       6.3374      2.00001
     23       8.1899     -0.00076
     24       8.1899     -0.00076
     25      13.7693      0.00000
     26      13.7693      0.00000

 k-point    25 :       0.5000    0.5000    0.1250
  band No.  band energies     occupation 
      1       2.6954      2.00000
      2       2.6954      2.00000
      3       2.6954      2.00000
      4       2.6954      2.00000
      5       4.1122      2.00000
      6       4.1122      2.00000
      7       4.1122      2.00000
      8       4.1122      2.00000
      9       4.1721      2.00000
     10       4.1721      2.00000
     11       4.1721      2.00000
     12       4.1721      2.00000
     13       4.7573      2.00000
     14       4.7573      2.00000
     15       4.7573      2.00000
     16       4.7573      2.00000
     17       5.3630      2.00000
     18       5.3630      2.00000
     19       5.3630      2.00000
     20       5.3630      2.00000
     21       7.0468      2.06260
     22       7.0468      2.06260
     23       7.0468      2.06260
     24       7.0468      2.06260
     25      15.0188      0.00000
     26      15.0188      0.00000

 k-point    26 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1       0.2565      2.00000
      2       3.0385      2.00000
      3       3.0385      2.00000
      4       3.0385      2.00000
      5       3.5993      2.00000
      6       3.5993      2.00000
      7       3.5993      2.00000
      8       4.1689      2.00000
      9       4.4373      2.00000
     10       4.4373      2.00000
     11       4.4373      2.00000
     12       4.5664      2.00000
     13       4.5664      2.00000
     14       5.0364      2.00000
     15       5.0364      2.00000
     16       5.0364      2.00000
     17       5.2970      2.00000
     18       5.2970      2.00000
     19       5.8097      2.00000
     20       5.8097      2.00000
     21       5.8097      2.00000
     22       8.3108     -0.00008
     23       8.3108     -0.00008
     24       8.3108     -0.00008
     25      14.0104      0.00000
     26      14.0104      0.00000

 k-point    27 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1       0.9997      2.00000
      2       2.6193      2.00000
      3       3.1241      2.00000
      4       3.1241      2.00000
      5       3.7771      2.00000
      6       3.7771      2.00000
      7       3.8308      2.00000
      8       4.1451      2.00000
      9       4.3361      2.00000
     10       4.3463      2.00000
     11       4.3463      2.00000
     12       4.5133      2.00000
     13       4.5808      2.00000
     14       4.8315      2.00000
     15       4.9075      2.00000
     16       4.9075      2.00000
     17       5.3788      2.00000
     18       5.4979      2.00000
     19       5.7559      2.00000
     20       5.7559      2.00000
     21       5.7786      2.00000
     22       6.7862      2.01907
     23       9.0092     -0.00000
     24       9.0092     -0.00000
     25      12.3546     -0.00000
     26      12.3546     -0.00000

 k-point    28 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.8676      2.00000
      2       1.8676      2.00000
      3       3.1563      2.00000
      4       3.1563      2.00000
      5       3.8395      2.00000
      6       3.8395      2.00000
      7       4.0378      2.00000
      8       4.0378      2.00000
      9       4.3523      2.00000
     10       4.3523      2.00000
     11       4.3889      2.00000
     12       4.3889      2.00000
     13       4.6716      2.00000
     14       4.6716      2.00000
     15       4.8489      2.00000
     16       4.8489      2.00000
     17       5.6685      2.00000
     18       5.6685      2.00000
     19       5.7164      2.00000
     20       5.7164      2.00000
     21       5.8283      2.00000
     22       5.8283      2.00000
     23       9.4772     -0.00000
     24       9.4772     -0.00000
     25      11.5634     -0.00000
     26      11.5634     -0.00000

 k-point    29 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1       1.5935      2.00000
      2       2.7462      2.00000
      3       2.7462      2.00000
      4       2.9844      2.00000
      5       3.9650      2.00000
      6       4.0489      2.00000
      7       4.0489      2.00000
      8       4.3168      2.00000
      9       4.3863      2.00000
     10       4.3863      2.00000
     11       4.4699      2.00000
     12       4.5034      2.00000
     13       4.5282      2.00000
     14       4.7214      2.00000
     15       4.7214      2.00000
     16       4.7378      2.00000
     17       5.4067      2.00000
     18       5.7211      2.00000
     19       5.7303      2.00000
     20       5.7303      2.00000
     21       5.7318      2.00000
     22       7.3399      1.16576
     23       7.3399      1.16576
     24       8.9406     -0.00000
     25      11.4114     -0.00000
     26      13.2347     -0.00000

 k-point    30 :       0.5000    0.3750    0.2500
  band No.  band energies     occupation 
      1       2.2217      2.00000
      2       2.2217      2.00000
      3       2.8594      2.00000
      4       2.8594      2.00000
      5       4.0751      2.00000
      6       4.0751      2.00000
      7       4.3115      2.00000
      8       4.3115      2.00000
      9       4.4055      2.00000
     10       4.4055      2.00000
     11       4.5404      2.00000
     12       4.5404      2.00000
     13       4.5834      2.00000
     14       4.5834      2.00000
     15       4.6752      2.00000
     16       4.6752      2.00000
     17       5.5808      2.00000
     18       5.5808      2.00000
     19       5.6766      2.00000
     20       5.6766      2.00000
     21       6.2328      2.00000
     22       6.2328      2.00000
     23       8.1397     -0.00170
     24       8.1397     -0.00170
     25      11.9427     -0.00000
     26      11.9427     -0.00000

 k-point    31 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1       2.5555      2.00000
      2       2.5555      2.00000
      3       2.5555      2.00000
      4       2.5555      2.00000
      5       4.2593      2.00000
      6       4.2593      2.00000
      7       4.2593      2.00000
      8       4.2593      2.00000
      9       4.5637      2.00000
     10       4.5637      2.00000
     11       4.5637      2.00000
     12       4.5637      2.00000
     13       4.6179      2.00000
     14       4.6179      2.00000
     15       4.6179      2.00000
     16       4.6179      2.00000
     17       5.5700      2.00000
     18       5.5700      2.00000
     19       5.5700      2.00000
     20       5.5700      2.00000
     21       6.9516      2.06407
     22       6.9516      2.06407
     23       6.9516      2.06407
     24       6.9516      2.06407
     25      13.0001     -0.00000
     26      13.0001     -0.00000

 k-point    32 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1       1.9574      2.00000
      2       2.6574      2.00000
      3       2.6574      2.00000
      4       2.6574      2.00000
      5       4.1906      2.00000
      6       4.1906      2.00000
      7       4.1906      2.00000
      8       4.4495      2.00000
      9       4.4495      2.00000
     10       4.5643      2.00000
     11       4.5643      2.00000
     12       4.5643      2.00000
     13       4.7574      2.00000
     14       4.7574      2.00000
     15       4.7574      2.00000
     16       4.8287      2.00000
     17       5.6120      2.00000
     18       5.6120      2.00000
     19       5.7813      2.00000
     20       5.7813      2.00000
     21       5.7813      2.00000
     22       7.5191      0.26126
     23       7.5191      0.26126
     24       7.5191      0.26126
     25      11.7477     -0.00000
     26      11.7477     -0.00000

 k-point    33 :       0.5000    0.3750    0.3750
  band No.  band energies     occupation 
      1       2.3182      2.00000
      2       2.3182      2.00000
      3       2.6236      2.00000
      4       2.6236      2.00000
      5       4.2385      2.00000
      6       4.2385      2.00000
      7       4.3633      2.00000
      8       4.3633      2.00000
      9       4.4624      2.00000
     10       4.4624      2.00000
     11       4.5097      2.00000
     12       4.5097      2.00000
     13       4.9678      2.00000
     14       4.9678      2.00000
     15       4.9932      2.00000
     16       4.9932      2.00000
     17       5.7439      2.00000
     18       5.7439      2.00000
     19       5.7519      2.00000
     20       5.7519      2.00000
     21       6.1862      2.00000
     22       6.1862      2.00000
     23       7.6323     -0.01403
     24       7.6323     -0.01403
     25      11.1654     -0.00000
     26      11.1654     -0.00000

 k-point    34 :       0.5000    0.5000    0.3750
  band No.  band energies     occupation 
      1       2.4447      2.00000
      2       2.4447      2.00000
      3       2.4447      2.00000
      4       2.4447      2.00000
      5       4.3475      2.00000
      6       4.3475      2.00000
      7       4.3475      2.00000
      8       4.3475      2.00000
      9       4.4294      2.00000
     10       4.4294      2.00000
     11       4.4294      2.00000
     12       4.4294      2.00000
     13       5.2880      2.00000
     14       5.2880      2.00000
     15       5.2880      2.00000
     16       5.2880      2.00000
     17       5.7175      2.00000
     18       5.7175      2.00000
     19       5.7175      2.00000
     20       5.7175      2.00000
     21       6.7152      2.00853
     22       6.7152      2.00853
     23       6.7152      2.00853
     24       6.7152      2.00853
     25      11.5850     -0.00000
     26      11.5850     -0.00000

 k-point    35 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1       2.4040      2.00000
      2       2.4040      2.00000
      3       2.4040      2.00000
      4       2.4040      2.00000
      5       4.3821      2.00000
      6       4.3821      2.00000
      7       4.3821      2.00000
      8       4.3821      2.00000
      9       4.3821      2.00000
     10       4.3821      2.00000
     11       4.3821      2.00000
     12       4.3821      2.00000
     13       5.7704      2.00000
     14       5.7704      2.00000
     15       5.7704      2.00000
     16       5.7704      2.00000
     17       5.7704      2.00000
     18       5.7704      2.00000
     19       5.7704      2.00000
     20       5.7704      2.00000
     21       6.4283      2.00008
     22       6.4283      2.00008
     23       6.4283      2.00008
     24       6.4283      2.00008
     25      11.0610     -0.00000
     26      11.0610     -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
 -3.018   0.000   0.000  -0.000  -0.000  -4.631  -0.000  -0.000
  0.000  -3.018  -0.000   0.000   0.000  -0.000  -4.631   0.000
  0.000  -0.000  -3.006   0.000  -0.000  -0.000   0.000  -4.638
 -0.000   0.000   0.000  -3.018   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -3.006   0.000  -0.000   0.000
 -4.631  -0.000  -0.000   0.000   0.000  10.226   0.000   0.000
 -0.000  -4.631   0.000  -0.000  -0.000   0.000  10.226  -0.000
 -0.000   0.000  -4.638  -0.000   0.000   0.000  -0.000  10.230
  0.000  -0.000  -0.000  -4.631  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -4.638  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:            1
  1.907   0.000  -0.000  -0.000   0.000  -0.016   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   1.907  -0.000   0.000   0.000  -0.000  -0.016   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   1.926   0.000   0.000   0.000   0.000  -0.034   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   1.907   0.000  -0.000  -0.000   0.000  -0.016  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   1.926  -0.000  -0.000  -0.000   0.000  -0.034  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.016   0.000   0.000  -0.000   0.000   0.017   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.016  -0.000  -0.000   0.000  -0.000   0.017   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.034   0.000  -0.000  -0.000   0.000   0.016   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.016  -0.000  -0.000   0.000   0.000   0.017  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.034  -0.000   0.000  -0.000   0.000   0.016   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   1.775  -0.170  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.170   0.022  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.231   0.000   0.000  -0.015
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.231  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.231  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.015   0.000  -0.000   0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.015  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.015  -0.000


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


    CHARGE:  cpu time      0.1301: real time      0.1299
    FORLOC:  cpu time      0.0039: real time      0.0039
    FORNL :  cpu time      0.4850: real time      0.4843
    STRESS:  cpu time      0.8217: real time      0.8207
    FORCOR:  cpu time      0.0054: real time      0.0054
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0049: real time      0.0049
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   243.61889   243.61889   243.61889
  Ewald   -1465.10777 -1465.10777 -1465.10777    -0.00000    -0.00000    -0.00000
  Hartree   456.07684   456.07684   456.07684    -0.00000    -0.00000    -0.00000
  E(xc)    -257.25560  -257.25560  -257.25560     0.00000    -0.00000    -0.00000
  Local     369.52470   369.52470   369.52470    -0.00000    -0.00000    -0.00000
  n-local   -78.80597   -87.20377   -88.88253     0.88335     2.62084     0.95394
  augment   379.29286   379.29286   379.29286    -0.00000    -0.00000     0.00000
  Kinetic   366.25194   358.08849   352.30255    -2.46483    -0.06211    -1.05109
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06682     0.06682     0.06682     0.00000    -0.00000     0.00000
  in kB       2.22902     2.22902     2.22902     0.00000    -0.00000     0.00000
  external pressure =        2.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       48.03
      direct lattice vectors                 reciprocal lattice vectors
     3.635022344 -0.000000000  0.000000000     0.275101473  0.000000000  0.000000000
    -0.000000000  3.635022344 -0.000000000     0.000000000  0.275101473  0.000000000
    -0.000000000 -0.000000000  3.635022344     0.000000000  0.000000000  0.275101473

  length of vectors
     3.635022344  3.635022344  3.635022344     0.275101473  0.275101473  0.275101473


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.571E-13 -.617E-13 -.817E-13   -.314E-14 -.862E-14 0.408E-14   0.177E-24 0.000E+00 0.827E-23   0.599E-13 -.509E-14 0.955E-14
   -.566E-13 0.676E-12 0.665E-12   -.324E-14 -.899E-15 0.496E-14   0.217E-23 0.641E-23 -.331E-23   0.549E-13 -.146E-13 -.282E-13
   0.659E-12 -.688E-13 0.989E-11   0.118E-14 0.245E-14 0.514E-14   -.396E-23 -.496E-23 0.000E+00   0.462E-13 0.544E-15 -.425E-13
   0.675E-12 0.464E-11 0.283E-11   0.107E-14 0.102E-13 -.163E-13   0.174E-23 -.331E-23 0.165E-23   0.322E-13 -.456E-14 0.345E-14
 -----------------------------------------------------------------------------------------------
   0.122E-11 0.519E-11 0.133E-10   -.412E-14 0.310E-14 -.208E-14   0.118E-24 -.186E-23 0.662E-23   0.193E-12 -.237E-13 -.577E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      1.81751      1.81751        -0.000000     -0.000000     -0.000000
      1.81751      0.00000      1.81751         0.000000     -0.000000      0.000000
      1.81751      1.81751      0.00000         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.90923096 eV

  energy  without entropy=      -14.90730703  energy(sigma->0) =      -14.90858965
 


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


    POTLOK:  cpu time      0.3717: real time      0.3712


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


     LOOP+:  cpu time     21.9166: real time     21.8978
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    74862. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       7278. kBytes
   fftplans                                :       6192. kBytes
   grid                                    :       9520. kBytes
   one-center                              :         62. kBytes
   wavefun                                 :      21810. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       24.085
                            User time (sec):       22.513
                          System time (sec):        1.573
                         Elapsed time (sec):       25.261
  
                   Maximum memory used (kb):     1541476.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       329890
                          Major page faults:            5
                 Voluntary context switches:         4854
