 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.30  23:19:54
 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-0p2
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = -1
   NSW = 0
   ISIF = 2
   ISMEAR = 1
   SIGMA = 0.2
   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-0p2                            
 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  =   0.20  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  =   0.20


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


  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      0.0000: real time      0.0000
 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      0.0031: real time      0.0031


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




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


    POTLOK:  cpu time      0.0510: real time      0.0519
    SETDIJ:  cpu time      0.4319: real time      0.4314
     EDDAV:  cpu time      1.4110: real time      1.4103
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8961: real time      1.8956

 eigenvalue-minimisations  :  1876
 total energy-change (2. order) : 0.3369768E+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 =         0.00148859
  eigenvalues    EBANDS =       625.87811478
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       336.97681025 eV

  energy without entropy =      336.97532167  energy(sigma->0) =      336.97631406


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




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


     EDDAV:  cpu time      1.1402: real time      1.1391
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.1428: real time      1.1417

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.3285704E+03  (-0.3230620E+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 =        -0.00722380
  eigenvalues    EBANDS =       297.31644408
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         8.40642716 eV

  energy without entropy =        8.41365096  energy(sigma->0) =        8.40883510


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




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


     EDDAV:  cpu time      1.1891: real time      1.1879
       DOS:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.1921: real time      1.1909

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.2625711E+02  (-0.2513147E+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 =        -0.01359078
  eigenvalues    EBANDS =       271.06569735
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.85068654 eV

  energy without entropy =      -17.83709577  energy(sigma->0) =      -17.84615628


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




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


     EDDAV:  cpu time      1.2837: real time      1.2823
       DOS:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.2868: real time      1.2854

 eigenvalue-minimisations  :  2098
 total energy-change (2. order) :-0.6212386E+00  (-0.6192367E+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 =        -0.01294808
  eigenvalues    EBANDS =       270.44381607
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.47192513 eV

  energy without entropy =      -18.45897705  energy(sigma->0) =      -18.46760910


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




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


     EDDAV:  cpu time      1.3914: real time      1.3899
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1353: real time      0.1352
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      1.5343: real time      1.5325

 eigenvalue-minimisations  :  2366
 total energy-change (2. order) :-0.7815849E-02  (-0.7814966E-02)
 number of electron      43.9999981 magnetization 
 augmentation part       25.9555665 magnetization 

 Broyden mixing:
  rms(total) = 0.15313E+01    rms(broyden)= 0.15312E+01
  rms(prec ) = 0.35869E+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 =        -0.01292093
  eigenvalues    EBANDS =       270.43597306
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.47974098 eV

  energy without entropy =      -18.46682006  energy(sigma->0) =      -18.47543401


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




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


    POTLOK:  cpu time      0.0069: real time      0.0069
    SETDIJ:  cpu time      0.3611: real time      0.3607
     EDDAV:  cpu time      1.1985: real time      1.1974
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1245: real time      0.1244
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      1.6990: real time      1.6974

 eigenvalue-minimisations  :  1940
 total energy-change (2. order) : 0.2095833E+01  (-0.4129738E+01)
 number of electron      43.9999980 magnetization 
 augmentation part       29.2600565 magnetization 

 Broyden mixing:
  rms(total) = 0.78770E+00    rms(broyden)= 0.78761E+00
  rms(prec ) = 0.16853E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6613
  0.6613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1348.45814852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       177.39591780
  PAW double counting   =      4980.13755820    -5381.22272926
  entropy T*S    EENTRO =         0.00155225
  eigenvalues    EBANDS =       143.55558662
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38390825 eV

  energy without entropy =      -16.38546050  energy(sigma->0) =      -16.38442566


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




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


    POTLOK:  cpu time      0.0067: real time      0.0067
    SETDIJ:  cpu time      0.3601: real time      0.3596
     EDDAV:  cpu time      1.2272: real time      1.2260
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1229: real time      0.1228
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      1.7251: real time      1.7232

 eigenvalue-minimisations  :  1998
 total energy-change (2. order) : 0.1439764E+01  (-0.7301972E+00)
 number of electron      43.9999980 magnetization 
 augmentation part       28.0417717 magnetization 

 Broyden mixing:
  rms(total) = 0.86990E-01    rms(broyden)= 0.86932E-01
  rms(prec ) = 0.21436E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2976
  1.9472  0.6481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1382.71709259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.18992227
  PAW double counting   =      5077.26822759    -5497.56450187
  entropy T*S    EENTRO =        -0.00024495
  eigenvalues    EBANDS =       196.67319056
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94414434 eV

  energy without entropy =      -14.94389939  energy(sigma->0) =      -14.94406269


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




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


    POTLOK:  cpu time      0.0061: real time      0.0061
    SETDIJ:  cpu time      0.3512: real time      0.3509
     EDDAV:  cpu time      1.3602: real time      1.3584
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.1227: real time      0.1225
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      1.8477: real time      1.8454

 eigenvalue-minimisations  :  2306
 total energy-change (2. order) : 0.2085819E-01  (-0.1487643E-01)
 number of electron      43.9999981 magnetization 
 augmentation part       27.9394362 magnetization 

 Broyden mixing:
  rms(total) = 0.91617E-01    rms(broyden)= 0.91612E-01
  rms(prec ) = 0.21875E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2779
  0.7381  0.7381  2.3577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1375.00166896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.88991753
  PAW double counting   =      5217.52354072    -5647.34405624
  entropy T*S    EENTRO =        -0.00071123
  eigenvalues    EBANDS =       198.80333738
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.92328614 eV

  energy without entropy =      -14.92257492  energy(sigma->0) =      -14.92304907


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




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


    POTLOK:  cpu time      0.0066: real time      0.0066
    SETDIJ:  cpu time      0.3495: real time      0.3491
     EDDAV:  cpu time      1.1950: real time      1.1935
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1240: real time      0.1237
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      1.6827: real time      1.6805

 eigenvalue-minimisations  :  1966
 total energy-change (2. order) : 0.1440002E-01  (-0.5113483E-02)
 number of electron      43.9999980 magnetization 
 augmentation part       28.0601723 magnetization 

 Broyden mixing:
  rms(total) = 0.42325E-02    rms(broyden)= 0.42219E-02
  rms(prec ) = 0.78600E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5436
  0.6916  0.8925  2.6575  1.9327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1367.99315251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.56605827
  PAW double counting   =      5254.53090598    -5685.89093952
  entropy T*S    EENTRO =         0.00018590
  eigenvalues    EBANDS =       193.67170109
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.90888612 eV

  energy without entropy =      -14.90907203  energy(sigma->0) =      -14.90894809


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.3506: real time      0.3504
     EDDAV:  cpu time      1.3067: real time      1.3051
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1223: real time      0.1222
    MIXING:  cpu time      0.0047: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      1.7930: real time      1.7910

 eigenvalue-minimisations  :  2236
 total energy-change (2. order) :-0.1715248E-03  (-0.1648436E-03)
 number of electron      43.9999980 magnetization 
 augmentation part       28.0553311 magnetization 

 Broyden mixing:
  rms(total) = 0.16299E-02    rms(broyden)= 0.16298E-02
  rms(prec ) = 0.29328E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5117
  2.5733  2.5436  0.8771  0.8771  0.6877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1368.33880781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.58313982
  PAW double counting   =      5249.43195435    -5680.70375601
  entropy T*S    EENTRO =         0.00014973
  eigenvalues    EBANDS =       193.91190761
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.90905765 eV

  energy without entropy =      -14.90920737  energy(sigma->0) =      -14.90910756


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.3508: real time      0.3503
     EDDAV:  cpu time      1.2601: real time      1.2585
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1239: real time      0.1237
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      1.7481: real time      1.7459

 eigenvalue-minimisations  :  2126
 total energy-change (2. order) : 0.1867943E-05  (-0.4468380E-05)
 number of electron      43.9999980 magnetization 
 augmentation part       28.0569327 magnetization 

 Broyden mixing:
  rms(total) = 0.60443E-03    rms(broyden)= 0.60432E-03
  rms(prec ) = 0.14300E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5098
  2.6370  2.4491  0.6897  0.9266  1.0929  1.2632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1368.42246482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.58664555
  PAW double counting   =      5245.56009803    -5676.70424410
  entropy T*S    EENTRO =         0.00015654
  eigenvalues    EBANDS =       193.86439837
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.90905578 eV

  energy without entropy =      -14.90921232  energy(sigma->0) =      -14.90910796


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




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


    POTLOK:  cpu time      0.0064: real time      0.0064
    SETDIJ:  cpu time      0.3427: real time      0.3425
     EDDAV:  cpu time      0.8910: real time      0.8902
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1233: real time      0.1232
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      1.3712: real time      1.3699

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.4084223E-05  (-0.1942589E-06)
 number of electron      43.9999980 magnetization 
 augmentation part       28.0573633 magnetization 

 Broyden mixing:
  rms(total) = 0.98202E-04    rms(broyden)= 0.98142E-04
  rms(prec ) = 0.22337E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5129
  2.6729  2.3144  2.1294  0.6897  1.0389  0.9215  0.8233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1368.33245369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.58264100
  PAW double counting   =      5246.66382772    -5677.87109397
  entropy T*S    EENTRO =         0.00015981
  eigenvalues    EBANDS =       193.84150459
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.90905986 eV

  energy without entropy =      -14.90921968  energy(sigma->0) =      -14.90911314


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




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


    POTLOK:  cpu time      0.0058: real time      0.0058
    SETDIJ:  cpu time      0.3505: real time      0.3501
     EDDAV:  cpu time      0.7352: real time      0.7342
       DOS:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.0944: real time      1.0930

 eigenvalue-minimisations  :   932
 total energy-change (2. order) :-0.3876955E-06  (-0.2385163E-07)
 number of electron      43.9999980 magnetization 
 augmentation part       28.0573633 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1368.33583114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.58270870
  PAW double counting   =      5246.67205534    -5677.88080232
  entropy T*S    EENTRO =         0.00015923
  eigenvalues    EBANDS =       193.84629528
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.90906025 eV

  energy without entropy =      -14.90921948  energy(sigma->0) =      -14.90911333


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




 average (electrostatic) potential at core
  the test charge radii are     0.9430
  (the norm of the test charge is              1.0000)
       1 -63.8524       2 -63.8524       3 -63.8524       4 -63.8524
 
 
 
 E-fermi :   7.3555     XC(G=0): -12.6284     alpha+bet :-13.2034

 val. band max:        7.3417298828   @ k =   0.3750   0.3750   0.2500
 cond. band min:       7.5204562204   @ k =   0.3750   0.3750   0.3750
 fundamental gap:      0.1787263375
 Fermi energy:         7.3554502521

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.8429      2.00000
      2       2.6073      2.00000
      3       2.6073      2.00000
      4       2.6073      2.00000
      5       3.0577      2.00000
      6       3.0577      2.00000
      7       3.0577      2.00000
      8       4.4171      2.00000
      9       4.4171      2.00000
     10       4.4171      2.00000
     11       5.2187      2.00000
     12       5.2187      2.00000
     13       5.7552      2.00000
     14       5.7552      2.00000
     15       5.7552      2.00000
     16       5.9129      2.00000
     17       5.9129      2.00000
     18       5.9129      2.00000
     19       5.9129      2.00000
     20       5.9129      2.00000
     21       5.9129      2.00000
     22       8.8935     -0.00000
     23       8.8935     -0.00000
     24       8.8935     -0.00000
     25      14.3858      0.00000
     26      14.3858      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.6555      2.00000
      2       2.6003      2.00000
      3       2.6930      2.00000
      4       2.6930      2.00000
      5       3.1067      2.00000
      6       3.1098      2.00000
      7       3.1098      2.00000
      8       4.3625      2.00000
      9       4.4609      2.00000
     10       4.4609      2.00000
     11       5.1695      2.00000
     12       5.2387      2.00000
     13       5.6122      2.00000
     14       5.6122      2.00000
     15       5.6914      2.00000
     16       5.6914      2.00000
     17       5.7343      2.00000
     18       5.8378      2.00000
     19       5.8378      2.00000
     20       5.9130      2.00000
     21       5.9130      2.00000
     22       7.8630     -0.00195
     23       9.3627     -0.00000
     24       9.3627     -0.00000
     25      14.4559      0.00000
     26      14.4559      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.1026      2.00000
      2       2.4857      2.00000
      3       2.9218      2.00000
      4       2.9218      2.00000
      5       3.2475      2.00000
      6       3.2682      2.00000
      7       3.2682      2.00000
      8       4.2083      2.00000
      9       4.5899      2.00000
     10       4.5899      2.00000
     11       5.0171      2.00000
     12       5.0171      2.00000
     13       5.0352      2.00000
     14       5.2957      2.00000
     15       5.5152      2.00000
     16       5.5152      2.00000
     17       5.6347      2.00000
     18       5.6347      2.00000
     19       5.6750      2.00000
     20       5.9133      2.00000
     21       5.9133      2.00000
     22       6.1851      2.00000
     23      10.4605     -0.00000
     24      10.4605     -0.00000
     25      14.6809      0.00000
     26      14.6809      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.2199      2.00000
      2       1.9468      2.00000
      3       3.1962      2.00000
      4       3.1962      2.00000
      5       3.4612      2.00000
      6       3.5378      2.00000
      7       3.5378      2.00000
      8       3.9811      2.00000
      9       4.4239      2.00000
     10       4.4239      2.00000
     11       4.7959      2.00000
     12       4.7959      2.00000
     13       4.8637      2.00000
     14       5.0681      2.00000
     15       5.2928      2.00000
     16       5.2928      2.00000
     17       5.3567      2.00000
     18       5.3567      2.00000
     19       5.3816      2.00000
     20       5.5869      2.00000
     21       5.9136      2.00000
     22       5.9136      2.00000
     23      11.8832      0.00000
     24      11.8832      0.00000
     25      15.0990      0.00000
     26      15.0991      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.8929      2.00000
      2       0.8929      2.00000
      3       3.3318      2.00000
      4       3.3318      2.00000
      5       3.7184      2.00000
      6       3.7184      2.00000
      7       3.9235      2.00000
      8       3.9235      2.00000
      9       3.9235      2.00000
     10       3.9235      2.00000
     11       4.7733      2.00000
     12       4.7733      2.00000
     13       5.0616      2.00000
     14       5.0616      2.00000
     15       5.0616      2.00000
     16       5.0616      2.00000
     17       5.1786      2.00000
     18       5.1786      2.00000
     19       5.4837      2.00000
     20       5.4837      2.00000
     21       5.9137      2.00000
     22       5.9137      2.00000
     23      13.5265      0.00000
     24      13.5265      0.00000
     25      13.5265      0.00000
     26      13.5265      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.4699      2.00000
      2       2.6908      2.00000
      3       2.6908      2.00000
      4       2.7742      2.00000
      5       3.1567      2.00000
      6       3.1567      2.00000
      7       3.1579      2.00000
      8       4.3339      2.00000
      9       4.4813      2.00000
     10       4.4944      2.00000
     11       5.1575      2.00000
     12       5.2318      2.00000
     13       5.4202      2.00000
     14       5.4757      2.00000
     15       5.4757      2.00000
     16       5.6335      2.00000
     17       5.7025      2.00000
     18       5.7025      2.00000
     19       5.8375      2.00000
     20       5.8375      2.00000
     21       5.8643      2.00000
     22       8.3211     -0.00000
     23       8.3211     -0.00000
     24       9.7726     -0.00000
     25      14.5263      0.00000
     26      15.9017      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.9226      2.00000
      2       2.5915      2.00000
      3       2.9341      2.00000
      4       2.9916      2.00000
      5       3.2911      2.00000
      6       3.3016      2.00000
      7       3.3083      2.00000
      8       4.2002      2.00000
      9       4.5862      2.00000
     10       4.5970      2.00000
     11       4.8806      2.00000
     12       4.9319      2.00000
     13       5.0533      2.00000
     14       5.1458      2.00000
     15       5.2962      2.00000
     16       5.4725      2.00000
     17       5.5265      2.00000
     18       5.6337      2.00000
     19       5.6417      2.00000
     20       5.8366      2.00000
     21       5.8387      2.00000
     22       6.7446      2.00014
     23       9.2966     -0.00000
     24      10.7913     -0.00000
     25      14.6984      0.00000
     26      15.3175      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.0506      2.00000
      2       2.0754      2.00000
      3       3.2329      2.00000
      4       3.2633      2.00000
      5       3.4949      2.00000
      6       3.5298      2.00000
      7       3.5654      2.00000
      8       3.9879      2.00000
      9       4.3131      2.00000
     10       4.3971      2.00000
     11       4.6603      2.00000
     12       4.7275      2.00000
     13       4.7984      2.00000
     14       4.9849      2.00000
     15       5.2694      2.00000
     16       5.3044      2.00000
     17       5.3556      2.00000
     18       5.4116      2.00000
     19       5.4608      2.00000
     20       5.8338      2.00000
     21       5.8353      2.00000
     22       5.8489      2.00000
     23      10.4910     -0.00000
     24      12.1635      0.00000
     25      13.4013      0.00000
     26      15.2623      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       1.0448      2.00000
      2       1.0448      2.00000
      3       3.3972      2.00000
      4       3.3972      2.00000
      5       3.7393      2.00000
      6       3.7393      2.00000
      7       3.8529      2.00000
      8       3.8529      2.00000
      9       3.9304      2.00000
     10       3.9304      2.00000
     11       4.6077      2.00000
     12       4.6077      2.00000
     13       5.0617      2.00000
     14       5.0617      2.00000
     15       5.1645      2.00000
     16       5.1645      2.00000
     17       5.1766      2.00000
     18       5.1766      2.00000
     19       5.5652      2.00000
     20       5.5652      2.00000
     21       5.8339      2.00000
     22       5.8339      2.00000
     23      11.8523      0.00000
     24      11.8523      0.00000
     25      13.7771      0.00000
     26      13.7771      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.3938      2.00000
      2       2.8796      2.00000
      3       2.8796      2.00000
      4       3.1745      2.00000
      5       3.4037      2.00000
      6       3.4226      2.00000
      7       3.4226      2.00000
      8       4.1378      2.00000
      9       4.5720      2.00000
     10       4.5720      2.00000
     11       4.5860      2.00000
     12       4.6614      2.00000
     13       4.6733      2.00000
     14       5.0178      2.00000
     15       5.3493      2.00000
     16       5.3848      2.00000
     17       5.4864      2.00000
     18       5.4864      2.00000
     19       5.6313      2.00000
     20       5.6313      2.00000
     21       5.7218      2.00000
     22       7.6059     -0.07069
     23       7.6059     -0.07069
     24      11.6766      0.00000
     25      13.0546      0.00000
     26      15.1018      0.00000

 k-point    11 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.4425      2.00000
      2       2.4295      2.00000
      3       3.2523      2.00000
      4       3.4163      2.00000
      5       3.5369      2.00000
      6       3.5942      2.00000
      7       3.6424      2.00000
      8       3.9916      2.00000
      9       4.0910      2.00000
     10       4.3090      2.00000
     11       4.3517      2.00000
     12       4.5464      2.00000
     13       4.8258      2.00000
     14       4.9804      2.00000
     15       5.1897      2.00000
     16       5.2769      2.00000
     17       5.3316      2.00000
     18       5.3553      2.00000
     19       5.5876      2.00000
     20       5.6300      2.00000
     21       5.6581      2.00000
     22       6.4563      2.00000
     23       8.6045     -0.00000
     24      11.2606     -0.00000
     25      12.9452      0.00000
     26      15.6020      0.00000

 k-point    12 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       1.4774      2.00000
      2       1.4774      2.00000
      3       3.5255      2.00000
      4       3.5255      2.00000
      5       3.7114      2.00000
      6       3.7114      2.00000
      7       3.7959      2.00000
      8       3.7959      2.00000
      9       3.9453      2.00000
     10       3.9453      2.00000
     11       4.4097      2.00000
     12       4.4097      2.00000
     13       5.0701      2.00000
     14       5.0701      2.00000
     15       5.1102      2.00000
     16       5.1102      2.00000
     17       5.1352      2.00000
     18       5.1352      2.00000
     19       5.6351      2.00000
     20       5.6351      2.00000
     21       5.8915      2.00000
     22       5.8915      2.00000
     23       9.7947     -0.00000
     24       9.7947     -0.00000
     25      14.4905      0.00000
     26      14.4905      0.00000

 k-point    13 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       1.2053      2.00000
      2       2.8987      2.00000
      3       2.8987      2.00000
      4       3.4262      2.00000
      5       3.7109      2.00000
      6       3.7525      2.00000
      7       3.7525      2.00000
      8       3.9563      2.00000
      9       4.0741      2.00000
     10       4.0741      2.00000
     11       4.1523      2.00000
     12       4.4528      2.00000
     13       4.9008      2.00000
     14       4.9230      2.00000
     15       5.0646      2.00000
     16       5.1428      2.00000
     17       5.1428      2.00000
     18       5.3653      2.00000
     19       5.3653      2.00000
     20       5.4979      2.00000
     21       5.9060      2.00000
     22       7.2003      1.96728
     23       7.2003      1.96728
     24       9.5023     -0.00000
     25      14.1155      0.00000
     26      16.2073      0.00000

 k-point    14 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       2.1084      2.00000
      2       2.1084      2.00000
      3       3.2764      2.00000
      4       3.2764      2.00000
      5       3.8685      2.00000
      6       3.8685      2.00000
      7       3.8911      2.00000
      8       3.8911      2.00000
      9       3.9511      2.00000
     10       3.9511      2.00000
     11       4.2743      2.00000
     12       4.2743      2.00000
     13       4.9610      2.00000
     14       4.9610      2.00000
     15       5.0149      2.00000
     16       5.0149      2.00000
     17       5.1114      2.00000
     18       5.1114      2.00000
     19       5.4042      2.00000
     20       5.4042      2.00000
     21       6.3773      2.00000
     22       6.3773      2.00000
     23       8.1710     -0.00000
     24       8.1710     -0.00000
     25      15.5859      0.00000
     26      15.5859      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       2.7705      2.00000
      2       2.7705      2.00000
      3       2.7705      2.00000
      4       2.7705      2.00000
      5       3.9273      2.00000
      6       3.9273      2.00000
      7       3.9273      2.00000
      8       3.9273      2.00000
      9       4.1284      2.00000
     10       4.1284      2.00000
     11       4.1284      2.00000
     12       4.1284      2.00000
     13       4.9023      2.00000
     14       4.9023      2.00000
     15       4.9023      2.00000
     16       4.9023      2.00000
     17       5.2183      2.00000
     18       5.2183      2.00000
     19       5.2183      2.00000
     20       5.2183      2.00000
     21       7.0729      2.06257
     22       7.0729      2.06257
     23       7.0729      2.06257
     24       7.0729      2.06257
     25      16.9909      0.00000
     26      16.9909      0.00000

 k-point    16 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -1.2863      2.00000
      2       2.7751      2.00000
      3       2.7751      2.00000
      4       2.7751      2.00000
      5       3.2031      2.00000
      6       3.2031      2.00000
      7       3.2031      2.00000
      8       4.3104      2.00000
      9       4.5082      2.00000
     10       4.5082      2.00000
     11       5.1906      2.00000
     12       5.1906      2.00000
     13       5.3017      2.00000
     14       5.3017      2.00000
     15       5.3017      2.00000
     16       5.5594      2.00000
     17       5.5594      2.00000
     18       5.5594      2.00000
     19       5.8535      2.00000
     20       5.8535      2.00000
     21       5.8535      2.00000
     22       8.6921     -0.00000
     23       8.6921     -0.00000
     24       8.6921     -0.00000
     25      16.0127      0.00000
     26      16.0127      0.00000

 k-point    17 :       0.2500    0.1250    0.1250
  band No.  band energies     occupation 
      1      -0.7457      2.00000
      2       2.6854      2.00000
      3       3.0006      2.00000
      4       3.0006      2.00000
      5       3.3339      2.00000
      6       3.3416      2.00000
      7       3.3416      2.00000
      8       4.1963      2.00000
      9       4.5838      2.00000
     10       4.5910      2.00000
     11       4.8144      2.00000
     12       4.8144      2.00000
     13       4.9636      2.00000
     14       5.0963      2.00000
     15       5.2824      2.00000
     16       5.3791      2.00000
     17       5.4214      2.00000
     18       5.4214      2.00000
     19       5.8003      2.00000
     20       5.8234      2.00000
     21       5.8234      2.00000
     22       7.0686      2.06093
     23       9.5663     -0.00000
     24       9.5663     -0.00000
     25      15.4542      0.00000
     26      15.4542      0.00000

 k-point    18 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1       0.1133      2.00000
      2       2.1889      2.00000
      3       3.2892      2.00000
      4       3.2892      2.00000
      5       3.5323      2.00000
      6       3.5470      2.00000
      7       3.5470      2.00000
      8       4.0012      2.00000
      9       4.3206      2.00000
     10       4.3206      2.00000
     11       4.6007      2.00000
     12       4.6218      2.00000
     13       4.7318      2.00000
     14       5.1037      2.00000
     15       5.1519      2.00000
     16       5.2444      2.00000
     17       5.2444      2.00000
     18       5.4139      2.00000
     19       5.6973      2.00000
     20       5.7972      2.00000
     21       5.7972      2.00000
     22       5.9761      2.00000
     23      10.6843     -0.00000
     24      10.6843     -0.00000
     25      13.6872      0.00000
     26      13.6872      0.00000

 k-point    19 :       0.5000    0.1250    0.1250
  band No.  band energies     occupation 
      1       1.1869      2.00000
      2       1.1869      2.00000
      3       3.4666      2.00000
      4       3.4666      2.00000
      5       3.6939      2.00000
      6       3.6939      2.00000
      7       3.7670      2.00000
      8       3.7670      2.00000
      9       4.0355      2.00000
     10       4.0355      2.00000
     11       4.5389      2.00000
     12       4.5389      2.00000
     13       4.9250      2.00000
     14       4.9250      2.00000
     15       5.1450      2.00000
     16       5.1450      2.00000
     17       5.3945      2.00000
     18       5.3945      2.00000
     19       5.5607      2.00000
     20       5.5607      2.00000
     21       5.7891      2.00000
     22       5.7891      2.00000
     23      11.6777      0.00000
     24      11.6777      0.00000
     25      12.4811      0.00000
     26      12.4811      0.00000

 k-point    20 :       0.2500    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.2271      2.00000
      2       2.9321      2.00000
      3       2.9321      2.00000
      4       3.1655      2.00000
      5       3.4476      2.00000
      6       3.4640      2.00000
      7       3.4640      2.00000
      8       4.1511      2.00000
      9       4.5404      2.00000
     10       4.5404      2.00000
     11       4.5812      2.00000
     12       4.6006      2.00000
     13       4.6170      2.00000
     14       5.1111      2.00000
     15       5.2439      2.00000
     16       5.2619      2.00000
     17       5.2619      2.00000
     18       5.3540      2.00000
     19       5.7698      2.00000
     20       5.7712      2.00000
     21       5.7712      2.00000
     22       7.7973     -0.00769
     23       7.7973     -0.00769
     24      10.2520     -0.00000
     25      13.3713      0.00000
     26      16.1081      0.00000

 k-point    21 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       0.5882      2.00000
      2       2.4891      2.00000
      3       3.2312      2.00000
      4       3.3540      2.00000
      5       3.5895      2.00000
      6       3.6506      2.00000
      7       3.6507      2.00000
      8       4.0293      2.00000
      9       4.1791      2.00000
     10       4.3189      2.00000
     11       4.3485      2.00000
     12       4.5405      2.00000
     13       4.6969      2.00000
     14       5.0438      2.00000
     15       5.0973      2.00000
     16       5.1362      2.00000
     17       5.1570      2.00000
     18       5.5526      2.00000
     19       5.6451      2.00000
     20       5.7045      2.00000
     21       5.7050      2.00000
     22       6.5150      2.00000
     23       8.7301     -0.00000
     24      10.8343     -0.00000
     25      12.0272      0.00000
     26      14.3181      0.00000

 k-point    22 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1       1.5851      2.00000
      2       1.5851      2.00000
      3       3.4381      2.00000
      4       3.4381      2.00000
      5       3.6685      2.00000
      6       3.6685      2.00000
      7       3.8518      2.00000
      8       3.8518      2.00000
      9       4.1237      2.00000
     10       4.1237      2.00000
     11       4.4065      2.00000
     12       4.4065      2.00000
     13       4.8407      2.00000
     14       4.8407      2.00000
     15       5.0405      2.00000
     16       5.0405      2.00000
     17       5.3989      2.00000
     18       5.3989      2.00000
     19       5.6773      2.00000
     20       5.6773      2.00000
     21       5.8547      2.00000
     22       5.8547      2.00000
     23       9.8477     -0.00000
     24       9.8477     -0.00000
     25      12.8371      0.00000
     26      12.8371      0.00000

 k-point    23 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       1.3117      2.00000
      2       2.8504      2.00000
      3       2.8504      2.00000
      4       3.2805      2.00000
      5       3.7808      2.00000
      6       3.8492      2.00000
      7       3.8492      2.00000
      8       4.0376      2.00000
      9       4.1505      2.00000
     10       4.1505      2.00000
     11       4.2741      2.00000
     12       4.4614      2.00000
     13       4.6910      2.00000
     14       4.9447      2.00000
     15       4.9513      2.00000
     16       4.9513      2.00000
     17       5.1633      2.00000
     18       5.5487      2.00000
     19       5.5487      2.00000
     20       5.5928      2.00000
     21       5.8609      2.00000
     22       7.2332      1.85009
     23       7.2332      1.85009
     24       9.4914     -0.00000
     25      12.5659      0.00000
     26      15.2879      0.00000

 k-point    24 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       2.1433      2.00000
      2       2.1433      2.00000
      3       3.1239      2.00000
      4       3.1239      2.00000
      5       3.9287      2.00000
      6       3.9287      2.00000
      7       3.9894      2.00000
      8       3.9894      2.00000
      9       4.1640      2.00000
     10       4.1640      2.00000
     11       4.2982      2.00000
     12       4.2982      2.00000
     13       4.7737      2.00000
     14       4.7737      2.00000
     15       4.8823      2.00000
     16       4.8823      2.00000
     17       5.3240      2.00000
     18       5.3240      2.00000
     19       5.5215      2.00000
     20       5.5215      2.00000
     21       6.3400      2.00000
     22       6.3400      2.00000
     23       8.1916     -0.00000
     24       8.1916     -0.00000
     25      13.7703      0.00000
     26      13.7703      0.00000

 k-point    25 :       0.5000    0.5000    0.1250
  band No.  band energies     occupation 
      1       2.6967      2.00000
      2       2.6967      2.00000
      3       2.6967      2.00000
      4       2.6967      2.00000
      5       4.1144      2.00000
      6       4.1144      2.00000
      7       4.1144      2.00000
      8       4.1144      2.00000
      9       4.1747      2.00000
     10       4.1747      2.00000
     11       4.1747      2.00000
     12       4.1747      2.00000
     13       4.7601      2.00000
     14       4.7601      2.00000
     15       4.7601      2.00000
     16       4.7601      2.00000
     17       5.3660      2.00000
     18       5.3660      2.00000
     19       5.3660      2.00000
     20       5.3660      2.00000
     21       7.0490      2.05239
     22       7.0490      2.05239
     23       7.0490      2.05239
     24       7.0490      2.05239
     25      15.0198      0.00000
     26      15.0198      0.00000

 k-point    26 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1       0.2568      2.00000
      2       3.0404      2.00000
      3       3.0404      2.00000
      4       3.0404      2.00000
      5       3.6015      2.00000
      6       3.6015      2.00000
      7       3.6015      2.00000
      8       4.1714      2.00000
      9       4.4397      2.00000
     10       4.4397      2.00000
     11       4.4397      2.00000
     12       4.5692      2.00000
     13       4.5692      2.00000
     14       5.0392      2.00000
     15       5.0392      2.00000
     16       5.0392      2.00000
     17       5.2999      2.00000
     18       5.2999      2.00000
     19       5.8128      2.00000
     20       5.8128      2.00000
     21       5.8128      2.00000
     22       8.3124     -0.00000
     23       8.3124     -0.00000
     24       8.3124     -0.00000
     25      14.0113      0.00000
     26      14.0113      0.00000

 k-point    27 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.0002      2.00000
      2       2.6207      2.00000
      3       3.1261      2.00000
      4       3.1261      2.00000
      5       3.7793      2.00000
      6       3.7793      2.00000
      7       3.8331      2.00000
      8       4.1475      2.00000
      9       4.3386      2.00000
     10       4.3487      2.00000
     11       4.3487      2.00000
     12       4.5161      2.00000
     13       4.5836      2.00000
     14       4.8343      2.00000
     15       4.9103      2.00000
     16       4.9103      2.00000
     17       5.3817      2.00000
     18       5.5009      2.00000
     19       5.7590      2.00000
     20       5.7590      2.00000
     21       5.7816      2.00000
     22       6.7883      2.00045
     23       9.0106     -0.00000
     24       9.0106     -0.00000
     25      12.3557      0.00000
     26      12.3557      0.00000

 k-point    28 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.8683      2.00000
      2       1.8683      2.00000
      3       3.1584      2.00000
      4       3.1584      2.00000
      5       3.8418      2.00000
      6       3.8418      2.00000
      7       4.0401      2.00000
      8       4.0401      2.00000
      9       4.3546      2.00000
     10       4.3546      2.00000
     11       4.3916      2.00000
     12       4.3916      2.00000
     13       4.6744      2.00000
     14       4.6744      2.00000
     15       4.8517      2.00000
     16       4.8517      2.00000
     17       5.6715      2.00000
     18       5.6715      2.00000
     19       5.7195      2.00000
     20       5.7195      2.00000
     21       5.8309      2.00000
     22       5.8309      2.00000
     23       9.4784     -0.00000
     24       9.4784     -0.00000
     25      11.5647      0.00000
     26      11.5647      0.00000

 k-point    29 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1       1.5942      2.00000
      2       2.7479      2.00000
      3       2.7479      2.00000
      4       2.9864      2.00000
      5       3.9674      2.00000
      6       4.0512      2.00000
      7       4.0512      2.00000
      8       4.3188      2.00000
      9       4.3887      2.00000
     10       4.3887      2.00000
     11       4.4727      2.00000
     12       4.5057      2.00000
     13       4.5309      2.00000
     14       4.7241      2.00000
     15       4.7241      2.00000
     16       4.7406      2.00000
     17       5.4097      2.00000
     18       5.7242      2.00000
     19       5.7333      2.00000
     20       5.7333      2.00000
     21       5.7347      2.00000
     22       7.3417      1.11581
     23       7.3417      1.11581
     24       8.9417     -0.00000
     25      11.4128      0.00000
     26      13.2357      0.00000

 k-point    30 :       0.5000    0.3750    0.2500
  band No.  band energies     occupation 
      1       2.2228      2.00000
      2       2.2228      2.00000
      3       2.8613      2.00000
      4       2.8613      2.00000
      5       4.0775      2.00000
      6       4.0775      2.00000
      7       4.3139      2.00000
      8       4.3139      2.00000
      9       4.4078      2.00000
     10       4.4078      2.00000
     11       4.5426      2.00000
     12       4.5426      2.00000
     13       4.5861      2.00000
     14       4.5861      2.00000
     15       4.6779      2.00000
     16       4.6779      2.00000
     17       5.5838      2.00000
     18       5.5838      2.00000
     19       5.6796      2.00000
     20       5.6796      2.00000
     21       6.2353      2.00000
     22       6.2353      2.00000
     23       8.1411     -0.00000
     24       8.1411     -0.00000
     25      11.9439      0.00000
     26      11.9439      0.00000

 k-point    31 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1       2.5571      2.00000
      2       2.5571      2.00000
      3       2.5571      2.00000
      4       2.5571      2.00000
      5       4.2619      2.00000
      6       4.2619      2.00000
      7       4.2619      2.00000
      8       4.2619      2.00000
      9       4.5664      2.00000
     10       4.5664      2.00000
     11       4.5664      2.00000
     12       4.5664      2.00000
     13       4.6199      2.00000
     14       4.6199      2.00000
     15       4.6199      2.00000
     16       4.6199      2.00000
     17       5.5730      2.00000
     18       5.5730      2.00000
     19       5.5730      2.00000
     20       5.5730      2.00000
     21       6.9536      2.01552
     22       6.9536      2.01552
     23       6.9536      2.01552
     24       6.9536      2.01552
     25      13.0012      0.00000
     26      13.0012      0.00000

 k-point    32 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1       1.9585      2.00000
      2       2.6592      2.00000
      3       2.6592      2.00000
      4       2.6592      2.00000
      5       4.1931      2.00000
      6       4.1931      2.00000
      7       4.1931      2.00000
      8       4.4522      2.00000
      9       4.4522      2.00000
     10       4.5671      2.00000
     11       4.5671      2.00000
     12       4.5671      2.00000
     13       4.7596      2.00000
     14       4.7596      2.00000
     15       4.7596      2.00000
     16       4.8301      2.00000
     17       5.6150      2.00000
     18       5.6150      2.00000
     19       5.7844      2.00000
     20       5.7844      2.00000
     21       5.7844      2.00000
     22       7.5205      0.00765
     23       7.5205      0.00765
     24       7.5205      0.00765
     25      11.7490      0.00000
     26      11.7490      0.00000

 k-point    33 :       0.5000    0.3750    0.3750
  band No.  band energies     occupation 
      1       2.3197      2.00000
      2       2.3197      2.00000
      3       2.6254      2.00000
      4       2.6254      2.00000
      5       4.2411      2.00000
      6       4.2411      2.00000
      7       4.3660      2.00000
      8       4.3660      2.00000
      9       4.4651      2.00000
     10       4.4651      2.00000
     11       4.5124      2.00000
     12       4.5124      2.00000
     13       4.9700      2.00000
     14       4.9700      2.00000
     15       4.9950      2.00000
     16       4.9950      2.00000
     17       5.7470      2.00000
     18       5.7470      2.00000
     19       5.7550      2.00000
     20       5.7550      2.00000
     21       6.1883      2.00000
     22       6.1883      2.00000
     23       7.6334     -0.06429
     24       7.6334     -0.06429
     25      11.1669     -0.00000
     26      11.1669     -0.00000

 k-point    34 :       0.5000    0.5000    0.3750
  band No.  band energies     occupation 
      1       2.4464      2.00000
      2       2.4464      2.00000
      3       2.4464      2.00000
      4       2.4464      2.00000
      5       4.3501      2.00000
      6       4.3501      2.00000
      7       4.3501      2.00000
      8       4.3501      2.00000
      9       4.4321      2.00000
     10       4.4321      2.00000
     11       4.4321      2.00000
     12       4.4321      2.00000
     13       5.2901      2.00000
     14       5.2901      2.00000
     15       5.2901      2.00000
     16       5.2901      2.00000
     17       5.7205      2.00000
     18       5.7205      2.00000
     19       5.7205      2.00000
     20       5.7205      2.00000
     21       6.7165      2.00006
     22       6.7165      2.00006
     23       6.7165      2.00006
     24       6.7165      2.00006
     25      11.5864      0.00000
     26      11.5864      0.00000

 k-point    35 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1       2.4058      2.00000
      2       2.4058      2.00000
      3       2.4058      2.00000
      4       2.4058      2.00000
      5       4.3848      2.00000
      6       4.3848      2.00000
      7       4.3848      2.00000
      8       4.3848      2.00000
      9       4.3848      2.00000
     10       4.3848      2.00000
     11       4.3848      2.00000
     12       4.3848      2.00000
     13       5.7734      2.00000
     14       5.7734      2.00000
     15       5.7734      2.00000
     16       5.7734      2.00000
     17       5.7734      2.00000
     18       5.7734      2.00000
     19       5.7734      2.00000
     20       5.7734      2.00000
     21       6.4285      2.00000
     22       6.4285      2.00000
     23       6.4285      2.00000
     24       6.4285      2.00000
     25      11.0626     -0.00000
     26      11.0626     -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
 -3.015   0.000  -0.000   0.000  -0.000  -4.633  -0.000  -0.000
  0.000  -3.015   0.000   0.000  -0.000  -0.000  -4.633  -0.000
 -0.000   0.000  -3.004   0.000  -0.000  -0.000  -0.000  -4.640
  0.000   0.000   0.000  -3.015   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -3.004   0.000   0.000   0.000
 -4.633  -0.000  -0.000  -0.000   0.000  10.227   0.000   0.000
 -0.000  -4.633  -0.000  -0.000   0.000   0.000  10.227   0.000
 -0.000  -0.000  -4.640  -0.000   0.000   0.000   0.000  10.232
 -0.000  -0.000  -0.000  -4.633  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -4.640  -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
  1.908  -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   1.908   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   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   1.908   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   1.926   0.000   0.000   0.000   0.000  -0.034  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.015  -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  -0.015  -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  -0.015  -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   1.777  -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   0.230  -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   0.230   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   0.230  -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      0.1319: real time      0.1319
    FORLOC:  cpu time      0.0036: real time      0.0036
    FORNL :  cpu time      0.4841: real time      0.4836
    STRESS:  cpu time      0.8117: real time      0.8108
    FORCOR:  cpu time      0.0057: real time      0.0056
    FORHAR:  cpu time      0.0014: real time      0.0014
    MIXING:  cpu time      0.0053: real time      0.0053
    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   456.11232   456.11232   456.11232    -0.00000    -0.00000    -0.00000
  E(xc)    -257.26193  -257.26193  -257.26193     0.00000     0.00000     0.00000
  Local     369.51765   369.51765   369.51765    -0.00000    -0.00000    -0.00000
  n-local   -78.79352   -87.19103   -88.95060     0.83077     2.63596     0.96571
  augment   379.27231   379.27231   379.27231     0.00000    -0.00000     0.00000
  Kinetic   366.30333   358.14015   352.28177    -2.53393    -0.04543    -1.03731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.08151     0.08151     0.08151     0.00000     0.00000     0.00000
  in kB       2.71886     2.71886     2.71886     0.00000     0.00000     0.00000
  external pressure =        2.72 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
 -----------------------------------------------------------------------------------------------
   -.453E-13 -.620E-13 -.750E-13   -.314E-14 -.862E-14 0.408E-14   -.426E-23 0.414E-24 0.000E+00   -.214E-13 -.291E-14 0.177E-13
   -.461E-13 0.668E-12 0.660E-12   -.324E-14 -.899E-15 0.496E-14   -.786E-24 -.476E-23 0.000E+00   -.135E-13 -.175E-13 -.331E-13
   0.668E-12 -.642E-13 0.987E-11   0.118E-14 0.245E-14 0.514E-14   -.434E-23 0.207E-24 0.000E+00   0.156E-13 0.580E-14 -.285E-13
   0.668E-12 0.464E-11 0.284E-11   0.107E-14 0.102E-13 -.163E-13   0.544E-23 0.165E-23 0.000E+00   0.297E-13 -.164E-14 0.144E-13
 -----------------------------------------------------------------------------------------------
   0.124E-11 0.518E-11 0.133E-10   -.412E-14 0.310E-14 -.208E-14   -.395E-23 -.248E-23 0.000E+00   0.104E-13 -.162E-13 -.296E-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  =       -14.90906025 eV

  energy  without entropy=      -14.90921948  energy(sigma->0) =      -14.90911333
 


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


    POTLOK:  cpu time      0.3545: real time      0.3540


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


     LOOP+:  cpu time     22.1857: real time     22.1699
    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):       24.406
                            User time (sec):       22.797
                          System time (sec):        1.609
                         Elapsed time (sec):       25.420
  
                   Maximum memory used (kb):     1537932.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       340755
                          Major page faults:            1
                 Voluntary context switches:         5204
