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


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


 INCAR:
   SYSTEM = vacuum-15
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = -1
   NSW = 0
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 2
   NPAR = 1

 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
   SHA256 =  030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6 H/POTCAR              
   COPYR  = (c) Copyright 15Jun2001 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 =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            3
   number of lm-projection operators is LMMAX =            5
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 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 =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            4
   number of lm-projection operators is LMMAX =            8
 
  PAW_PBE H 15Jun2001                   :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0008 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0194 (will be added to EATOM!!)
 
 
 POSCAR: H  O
  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  0.500  0.551  0.480-   3 0.97
   2  0.500  0.449  0.480-   3 0.97
   3  0.500  0.500  0.520-   2 0.97   1 0.97
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    15.0000000000
  
  Lattice vectors:
  
 A1 = (  15.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  15.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  15.0000000000)


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    3375.0000

  direct lattice vectors                    reciprocal lattice vectors
    15.000000000  0.000000000  0.000000000     0.066666667  0.000000000  0.000000000
     0.000000000 15.000000000  0.000000000     0.000000000  0.066666667  0.000000000
     0.000000000  0.000000000 15.000000000     0.000000000  0.000000000  0.066666667

  length of vectors
    15.000000000 15.000000000 15.000000000     0.066666667  0.066666667  0.066666667

  position of ions in fractional coordinates (direct lattice)
     0.500000001  0.551162949  0.480127512
     0.500000001  0.448837051  0.480127513
     0.499999999  0.500000000  0.519872488

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3

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

 
 
 KPOINTS: Convergence tutorial fixed structure    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.066666667  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.066666667  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.066666667     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.066666667  0.066666667  0.066666667

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6841
   dimension x,y,z NGX =   120 NGY =  120 NGZ =  120
   dimension x,y,z NGXF=   240 NGYF=  240 NGZF=  240
   support grid    NGXF=   240 NGYF=  240 NGZF=  240
   ions per type =               2   1
   NGX,Y,Z   is equivalent  to a cutoff of  13.30, 13.30, 13.30 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.60, 26.60, 26.60 a.u.

 SYSTEM =  vacuum-15                               
 POSCAR =  H  O                                    

 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.  28.68 28.68 28.68*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  605.4 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   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=  -0.514E-26a.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 =   1.00 16.00
  Ionic Valenz
   ZVAL   =   1.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       8.0000    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 =     0;   SIGMA  =   0.05  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 =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =    1125.00      7591.87
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.218280  0.412489  0.648264  0.047646
  Thomas-Fermi vector in A             =   0.996232
 
 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)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      550.00
  volume of cell :     3375.00
      direct lattice vectors                 reciprocal lattice vectors
    15.000000000  0.000000000  0.000000000     0.066666667  0.000000000  0.000000000
     0.000000000 15.000000000  0.000000000     0.000000000  0.066666667  0.000000000
     0.000000000  0.000000000 15.000000000     0.000000000  0.000000000  0.066666667

  length of vectors
    15.000000000 15.000000000 15.000000000     0.066666667  0.066666667  0.066666667


 
 k-points in units of 2pi/SCALE and weight: Convergence tutorial fixed structure    
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Convergence tutorial fixed structure    
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.55116295  0.48012751
   0.50000000  0.44883705  0.48012751
   0.50000000  0.50000000  0.51987249
 
 position of ions in cartesian coordinates  (Angst):
   7.50000002  8.26744424  7.20191268
   7.50000002  6.73255576  7.20191269
   7.49999998  7.49999999  7.79808732
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   98985

 maximum and minimum number of plane-waves per node :     98985    98985

 maximum number of plane-waves:     98985
 maximum index in each direction: 
   IXMAX=   28   IYMAX=   28   IZMAX=   28
   IXMIN=  -28   IYMIN=  -28   IZMIN=  -28


 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  1382360. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      17421. kBytes
   fftplans                                :     474156. kBytes
   grid                                    :     848102. kBytes
   one-center                              :          9. kBytes
   wavefun                                 :      12672. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 57   NGY = 57   NGZ = 57
  (NGX  =240   NGY  =240   NGZ  =240)
  gives a total of 185193 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          6459 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.118
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0017: real time      0.0017


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




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


    POTLOK:  cpu time      0.3079: real time      0.3077
    SETDIJ:  cpu time      0.1015: real time      0.1013
     EDDAV:  cpu time      0.3493: real time      0.3489
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.7588: real time      0.7580

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7100889E+02  (-0.1612234E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -459.22963643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18198460
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -57.68349571
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        71.00888954 eV

  energy without entropy =       71.00888954  energy(sigma->0) =       71.00888954


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




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


     EDDAV:  cpu time      0.0857: real time      0.0855
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0858: real time      0.0856

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6222934E+02  (-0.6222934E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -459.22963643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18198460
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.91283980
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         8.77954545 eV

  energy without entropy =        8.77954545  energy(sigma->0) =        8.77954545


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




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


     EDDAV:  cpu time      0.0637: real time      0.0636
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0638: real time      0.0637

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2370759E+02  (-0.2370759E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -459.22963643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18198460
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -143.62042922
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.92804398 eV

  energy without entropy =      -14.92804398  energy(sigma->0) =      -14.92804398


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




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


     EDDAV:  cpu time      0.0635: real time      0.0634
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0636: real time      0.0635

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1343224E+01  (-0.1343224E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -459.22963643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18198460
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -144.96365348
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.27126824 eV

  energy without entropy =      -16.27126824  energy(sigma->0) =      -16.27126824


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




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


     EDDAV:  cpu time      0.1068: real time      0.1066
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.7246: real time      0.7242
    MIXING:  cpu time      0.3485: real time      0.3481
    --------------------------------------------
      LOOP:  cpu time      1.1801: real time      1.1790

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1415766E-01  (-0.1415766E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.8380970 magnetization 

 Broyden mixing:
  rms(total) = 0.79836E+00    rms(broyden)= 0.79782E+00
  rms(prec ) = 0.93124E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -459.22963643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18198460
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -144.97781115
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28542590 eV

  energy without entropy =      -16.28542590  energy(sigma->0) =      -16.28542590


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




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


    POTLOK:  cpu time      0.2692: real time      0.2689
    SETDIJ:  cpu time      0.1027: real time      0.1025
     EDDAV:  cpu time      0.0639: real time      0.0639
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.5384: real time      0.5378
    MIXING:  cpu time      0.4114: real time      0.4109
    --------------------------------------------
      LOOP:  cpu time      1.3858: real time      1.3842

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1889921E+01  (-0.9733635E+00)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6980849 magnetization 

 Broyden mixing:
  rms(total) = 0.32704E+00    rms(broyden)= 0.32682E+00
  rms(prec ) = 0.35533E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9120
  0.9120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -483.46178772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.53082279
  PAW double counting   =       444.45269237     -446.63610820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.83758752
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.39550497 eV

  energy without entropy =      -14.39550497  energy(sigma->0) =      -14.39550497


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




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


    POTLOK:  cpu time      0.2676: real time      0.2674
    SETDIJ:  cpu time      0.1025: real time      0.1023
     EDDAV:  cpu time      0.0850: real time      0.0848
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.5434: real time      0.5428
    MIXING:  cpu time      0.4170: real time      0.4166
    --------------------------------------------
      LOOP:  cpu time      1.4155: real time      1.4141

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9548529E-01  (-0.1492398E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6959051 magnetization 

 Broyden mixing:
  rms(total) = 0.20437E+00    rms(broyden)= 0.20436E+00
  rms(prec ) = 0.22442E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7071
  1.0282  2.3860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -486.83847252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.70548046
  PAW double counting   =       486.07175011     -488.21525195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -116.57998909
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.30001967 eV

  energy without entropy =      -14.30001967  energy(sigma->0) =      -14.30001967


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




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


    POTLOK:  cpu time      0.2650: real time      0.2648
    SETDIJ:  cpu time      0.0977: real time      0.0976
     EDDAV:  cpu time      0.0863: real time      0.0862
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.6548: real time      0.6539
    MIXING:  cpu time      0.4116: real time      0.4111
    --------------------------------------------
      LOOP:  cpu time      1.5154: real time      1.5137

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8466977E-01  (-0.6673437E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6944446 magnetization 

 Broyden mixing:
  rms(total) = 0.18772E-01    rms(broyden)= 0.18769E-01
  rms(prec ) = 0.34349E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4760
  2.3934  1.0082  1.0265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -492.14009287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99863801
  PAW double counting   =       553.23807002     -555.33811031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.53031807
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21534991 eV

  energy without entropy =      -14.21534991  energy(sigma->0) =      -14.21534991


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




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


    POTLOK:  cpu time      0.2652: real time      0.2650
    SETDIJ:  cpu time      0.0984: real time      0.0983
     EDDAV:  cpu time      0.1084: real time      0.1081
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.6944: real time      0.6935
    MIXING:  cpu time      0.6226: real time      0.6219
    --------------------------------------------
      LOOP:  cpu time      1.7891: real time      1.7868

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8435813E-03  (-0.3092158E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6922886 magnetization 

 Broyden mixing:
  rms(total) = 0.14428E-01    rms(broyden)= 0.14427E-01
  rms(prec ) = 0.26666E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9074
  0.9880  0.9880  2.5272  3.1265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -492.83454801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02321983
  PAW double counting   =       551.27399749     -553.37549356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.85983255
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21619349 eV

  energy without entropy =      -14.21619349  energy(sigma->0) =      -14.21619349


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




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


    POTLOK:  cpu time      0.3892: real time      0.3887
    SETDIJ:  cpu time      0.1003: real time      0.1003
     EDDAV:  cpu time      0.0650: real time      0.0650
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.6584: real time      0.6574
    MIXING:  cpu time      0.3767: real time      0.3764
    --------------------------------------------
      LOOP:  cpu time      1.5898: real time      1.5879

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5192114E-02  (-0.4706202E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6924969 magnetization 

 Broyden mixing:
  rms(total) = 0.67114E-02    rms(broyden)= 0.67099E-02
  rms(prec ) = 0.12179E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9434
  3.3622  0.9959  0.9959  2.1816  2.1816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -493.78410642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03683688
  PAW double counting   =       543.05060519     -545.14425231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.93693225
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22138560 eV

  energy without entropy =      -14.22138560  energy(sigma->0) =      -14.22138560


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




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


    POTLOK:  cpu time      0.2861: real time      0.2856
    SETDIJ:  cpu time      0.0919: real time      0.0918
     EDDAV:  cpu time      0.0853: real time      0.0853
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.6103: real time      0.6095
    MIXING:  cpu time      0.3781: real time      0.3777
    --------------------------------------------
      LOOP:  cpu time      1.4518: real time      1.4500

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6724806E-02  (-0.6112323E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6894387 magnetization 

 Broyden mixing:
  rms(total) = 0.11256E-01    rms(broyden)= 0.11253E-01
  rms(prec ) = 0.14019E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0853
  4.4097  2.8419  2.4541  0.9930  0.9930  0.8202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -494.52255206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06276887
  PAW double counting   =       547.17918012     -549.27865294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.22531770
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22811041 eV

  energy without entropy =      -14.22811041  energy(sigma->0) =      -14.22811041


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




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


    POTLOK:  cpu time      0.2499: real time      0.2494
    SETDIJ:  cpu time      0.0918: real time      0.0918
     EDDAV:  cpu time      0.0666: real time      0.0666
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.5851: real time      0.5843
    MIXING:  cpu time      0.3829: real time      0.3824
    --------------------------------------------
      LOOP:  cpu time      1.3763: real time      1.3745

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1963522E-02  (-0.2045563E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6912200 magnetization 

 Broyden mixing:
  rms(total) = 0.27570E-02    rms(broyden)= 0.27548E-02
  rms(prec ) = 0.44464E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1563
  4.5113  3.1579  2.5510  1.9304  1.0681  0.9377  0.9377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -494.25422264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03933959
  PAW double counting   =       545.27664935     -547.37202722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.47627632
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23007393 eV

  energy without entropy =      -14.23007393  energy(sigma->0) =      -14.23007393


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




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


    POTLOK:  cpu time      0.2607: real time      0.2604
    SETDIJ:  cpu time      0.0922: real time      0.0921
     EDDAV:  cpu time      0.0643: real time      0.0643
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.5648: real time      0.5641
    MIXING:  cpu time      0.4076: real time      0.4070
    --------------------------------------------
      LOOP:  cpu time      1.3896: real time      1.3879

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2913979E-02  (-0.4988800E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6916224 magnetization 

 Broyden mixing:
  rms(total) = 0.17449E-02    rms(broyden)= 0.17436E-02
  rms(prec ) = 0.23236E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2919
  6.2969  3.3938  2.5252  2.3899  1.0225  0.9531  0.8769  0.8769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -494.17345884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03006428
  PAW double counting   =       545.12810082     -547.22175138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.55240611
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23298791 eV

  energy without entropy =      -14.23298791  energy(sigma->0) =      -14.23298791


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




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


    POTLOK:  cpu time      0.2674: real time      0.2673
    SETDIJ:  cpu time      0.0922: real time      0.0920
     EDDAV:  cpu time      0.0855: real time      0.0853
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.6132: real time      0.6125
    MIXING:  cpu time      0.3895: real time      0.3889
    --------------------------------------------
      LOOP:  cpu time      1.4479: real time      1.4461

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3894328E-03  (-0.2703027E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6915604 magnetization 

 Broyden mixing:
  rms(total) = 0.13771E-02    rms(broyden)= 0.13771E-02
  rms(prec ) = 0.17847E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5834
  7.7584  4.0267  2.8469  2.3410  2.3410  0.9309  0.9309  1.0374  1.0374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -494.17892148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02931310
  PAW double counting   =       544.89893830     -546.99248060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.54668997
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23337734 eV

  energy without entropy =      -14.23337734  energy(sigma->0) =      -14.23337734


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




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


    POTLOK:  cpu time      0.2509: real time      0.2507
    SETDIJ:  cpu time      0.0920: real time      0.0920
     EDDAV:  cpu time      0.0854: real time      0.0853
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.5614: real time      0.5606
    MIXING:  cpu time      0.3399: real time      0.3396
    --------------------------------------------
      LOOP:  cpu time      1.3297: real time      1.3283

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6782462E-03  (-0.8099865E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6912804 magnetization 

 Broyden mixing:
  rms(total) = 0.63496E-03    rms(broyden)= 0.63447E-03
  rms(prec ) = 0.78071E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5755
  8.3727  4.4226  3.0485  2.5208  2.2761  0.9348  0.9348  1.0767  1.0842  1.0842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -494.21247241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03042613
  PAW double counting   =       544.75392248     -546.84751111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.51488399
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23405559 eV

  energy without entropy =      -14.23405559  energy(sigma->0) =      -14.23405559


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




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


    POTLOK:  cpu time      0.2520: real time      0.2515
    SETDIJ:  cpu time      0.0922: real time      0.0921
     EDDAV:  cpu time      0.1071: real time      0.1071
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.5996: real time      0.5987
    MIXING:  cpu time      0.3988: real time      0.3983
    --------------------------------------------
      LOOP:  cpu time      1.4498: real time      1.4478

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1050692E-03  (-0.1038407E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6914190 magnetization 

 Broyden mixing:
  rms(total) = 0.23579E-03    rms(broyden)= 0.23564E-03
  rms(prec ) = 0.33616E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5754
  8.5689  4.8373  3.0282  2.6375  2.1903  2.1903  1.0563  1.0563  0.9394  0.9394
  0.8854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -494.19216000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02931746
  PAW double counting   =       544.73805966     -546.83143023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.53441086
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23416066 eV

  energy without entropy =      -14.23416066  energy(sigma->0) =      -14.23416066


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




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


    POTLOK:  cpu time      0.2540: real time      0.2538
    SETDIJ:  cpu time      0.0923: real time      0.0923
     EDDAV:  cpu time      0.1071: real time      0.1071
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.5751: real time      0.5743
    MIXING:  cpu time      0.4036: real time      0.4031
    --------------------------------------------
      LOOP:  cpu time      1.4323: real time      1.4306

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7255586E-04  (-0.1239588E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6914152 magnetization 

 Broyden mixing:
  rms(total) = 0.16515E-03    rms(broyden)= 0.16515E-03
  rms(prec ) = 0.22003E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5988
  9.0400  5.1995  3.4539  2.7622  2.4751  1.9485  1.3103  0.9364  0.9364  0.9616
  1.0809  1.0809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -494.19735533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02944767
  PAW double counting   =       544.81028027     -546.90388576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.52918338
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23423321 eV

  energy without entropy =      -14.23423321  energy(sigma->0) =      -14.23423321


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




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


    POTLOK:  cpu time      0.2625: real time      0.2621
    SETDIJ:  cpu time      0.0920: real time      0.0919
     EDDAV:  cpu time      0.1070: real time      0.1070
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.5713: real time      0.5707
    MIXING:  cpu time      0.4332: real time      0.4325
    --------------------------------------------
      LOOP:  cpu time      1.4661: real time      1.4643

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2856407E-04  (-0.1005434E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6913808 magnetization 

 Broyden mixing:
  rms(total) = 0.62429E-04    rms(broyden)= 0.62364E-04
  rms(prec ) = 0.94369E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6412
  9.3351  5.5594  3.9466  2.8747  2.4855  2.2387  1.8794  1.1580  0.9338  0.9338
  1.0202  0.9851  0.9851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -494.20397790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02975885
  PAW double counting   =       544.84884165     -546.94255266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.52279502
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23426178 eV

  energy without entropy =      -14.23426178  energy(sigma->0) =      -14.23426178


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




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


    POTLOK:  cpu time      0.2709: real time      0.2706
    SETDIJ:  cpu time      0.0932: real time      0.0930
     EDDAV:  cpu time      0.1070: real time      0.1069
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.5679: real time      0.5674
    MIXING:  cpu time      0.4506: real time      0.4499
    --------------------------------------------
      LOOP:  cpu time      1.4896: real time      1.4879

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1543607E-04  (-0.2268727E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6913864 magnetization 

 Broyden mixing:
  rms(total) = 0.22400E-04    rms(broyden)= 0.22391E-04
  rms(prec ) = 0.40426E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7346
  9.4635  5.9580  4.5702  3.2453  2.8233  2.4672  1.8801  1.8801  1.1680  0.9329
  0.9329  1.0127  1.0127  0.9371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -494.20299791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02965761
  PAW double counting   =       544.83250754     -546.92617628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.52373148
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23427721 eV

  energy without entropy =      -14.23427721  energy(sigma->0) =      -14.23427721


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




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


    POTLOK:  cpu time      0.2511: real time      0.2511
    SETDIJ:  cpu time      0.0921: real time      0.0919
     EDDAV:  cpu time      0.0854: real time      0.0853
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.5684: real time      0.5678
    MIXING:  cpu time      0.4208: real time      0.4202
    --------------------------------------------
      LOOP:  cpu time      1.4180: real time      1.4165

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6945121E-05  (-0.1178328E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6913845 magnetization 

 Broyden mixing:
  rms(total) = 0.20489E-04    rms(broyden)= 0.20488E-04
  rms(prec ) = 0.25970E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7002
  9.5104  6.3245  4.7371  3.5183  2.7151  2.4451  2.3375  1.8048  1.1895  1.1017
  0.9332  0.9332  1.0033  1.0033  0.9465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -494.20335015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02966832
  PAW double counting   =       544.82371721     -546.91736969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.52341315
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23428416 eV

  energy without entropy =      -14.23428416  energy(sigma->0) =      -14.23428416


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




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


    POTLOK:  cpu time      0.2509: real time      0.2508
    SETDIJ:  cpu time      0.0922: real time      0.0920
     EDDAV:  cpu time      0.1073: real time      0.1072
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.6210: real time      0.6204
    MIXING:  cpu time      0.4256: real time      0.4250
    --------------------------------------------
      LOOP:  cpu time      1.4972: real time      1.4955

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1345519E-05  (-0.1638321E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6913883 magnetization 

 Broyden mixing:
  rms(total) = 0.77097E-05    rms(broyden)= 0.77043E-05
  rms(prec ) = 0.11587E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7834
  9.5624  6.9066  5.0773  3.9615  3.0848  2.6064  2.4450  1.9480  1.9480  1.1655
  0.9331  0.9331  1.0335  1.0005  0.9643  0.9643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -494.20263918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02964383
  PAW double counting   =       544.82688476     -546.92053170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.52410652
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23428550 eV

  energy without entropy =      -14.23428550  energy(sigma->0) =      -14.23428550


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




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


    POTLOK:  cpu time      0.2556: real time      0.2557
    SETDIJ:  cpu time      0.0920: real time      0.0919
     EDDAV:  cpu time      0.1073: real time      0.1071
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.6227: real time      0.6223
    MIXING:  cpu time      0.4317: real time      0.4310
    --------------------------------------------
      LOOP:  cpu time      1.5094: real time      1.5080

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1015578E-05  (-0.1727717E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6913871 magnetization 

 Broyden mixing:
  rms(total) = 0.31037E-05    rms(broyden)= 0.31032E-05
  rms(prec ) = 0.51292E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7479
  9.5870  7.0174  5.1946  4.0474  2.9823  2.9823  2.4589  2.2880  1.6990  1.4631
  1.1395  0.9327  0.9327  1.0403  0.9884  0.9884  0.9720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -494.20274637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02964938
  PAW double counting   =       544.82754476     -546.92120235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.52399525
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23428652 eV

  energy without entropy =      -14.23428652  energy(sigma->0) =      -14.23428652


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




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


    POTLOK:  cpu time      0.2509: real time      0.2508
    SETDIJ:  cpu time      0.0922: real time      0.0921
     EDDAV:  cpu time      0.1073: real time      0.1072
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4506: real time      0.4501

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2628638E-06  (-0.2828031E-09)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6913871 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.06644483
  Ewald energy   TEWEN  =       100.15547031
  -Hartree energ DENC   =      -494.20268621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02964418
  PAW double counting   =       544.82845595     -546.92211542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.52404859
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23428678 eV

  energy without entropy =      -14.23428678  energy(sigma->0) =      -14.23428678


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.6235       2 -44.6235       3 -80.5362
 
 
 
 E-fermi :  -6.9431     XC(G=0):  -0.1792     alpha+bet : -0.0386

 val. band max:       -7.1876219145   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9662616736   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.2213602409
 Fermi energy:        -6.9430720967

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2697      2.00000
      2     -13.0533      2.00000
      3      -9.2514      2.00000
      4      -7.1876      2.00000
      5      -0.9663      0.00000
      6       0.1046      0.00000
      7       0.3661      0.00000
      8       0.5622      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
 -2.379  -4.108   0.013  -0.009   0.000
 -4.108  -7.009   0.026  -0.018   0.000
  0.013   0.026  -0.304  -0.014   0.000
 -0.009  -0.018  -0.014  -0.314  -0.000
  0.000   0.000   0.000  -0.000  -0.325
 total augmentation occupancy for first ion, spin component:            1
  3.776  -0.797  -0.576   0.433   0.000
 -0.797   0.219   0.115  -0.093   0.000
 -0.576   0.115   0.096  -0.054   0.000
  0.433  -0.093  -0.054   0.068   0.000
  0.000   0.000   0.000   0.000   0.040


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


    CHARGE:  cpu time      1.0104: real time      1.0091
    FORLOC:  cpu time      0.0527: real time      0.0526
    FORNL :  cpu time      0.0539: real time      0.0539
    STRESS:  cpu time      0.5511: real time      0.5505
    FORCOR:  cpu time      0.2333: real time      0.2329
    FORHAR:  cpu time      0.0694: real time      0.0693
    MIXING:  cpu time      0.4355: real time      0.4349
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.06644     0.06644     0.06644
  Ewald     -29.11557    91.37058    37.90045    -0.00000     0.00000    -0.00000
  Hartree   153.59156   174.87999   165.73117    -0.00000     0.00000    -0.00000
  E(xc)     -36.42695   -35.93449   -36.13004    -0.00000     0.00000    -0.00000
  Local    -233.62537  -339.71122  -292.12053     0.00000    -0.00000     0.00000
  n-local   -30.89611   -30.19994   -31.03682    -0.00000    -0.00000    -0.00000
  augment     8.17553     5.78322     6.74539     0.00000    -0.00000     0.00000
  Kinetic   168.18286   133.70545   148.77274     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04760    -0.03997    -0.07120     0.00000     0.00000     0.00000
  in kB      -0.02260    -0.01898    -0.03380     0.00000     0.00000     0.00000
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     3375.00
      direct lattice vectors                 reciprocal lattice vectors
    15.000000000  0.000000000  0.000000000     0.066666667  0.000000000  0.000000000
     0.000000000 15.000000000  0.000000000     0.000000000  0.066666667  0.000000000
     0.000000000  0.000000000 15.000000000     0.000000000  0.000000000  0.066666667

  length of vectors
    15.000000000 15.000000000 15.000000000     0.066666667  0.066666667  0.066666667


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.260E-05 -.715E+02 0.512E+02   0.342E-05 0.782E+02 -.561E+02   -.910E-23 -.674E+01 0.488E+01   -.185E-11 0.160E-05 -.350E-05
   -.261E-05 0.715E+02 0.512E+02   0.343E-05 -.782E+02 -.561E+02   -.910E-23 0.674E+01 0.488E+01   -.185E-11 -.160E-05 -.350E-05
   0.268E-04 0.852E-05 -.630E+02   -.686E-05 0.230E-05 0.112E+03   0.000E+00 0.000E+00 -.491E+02   -.287E-10 -.136E-10 -.920E-04
 -----------------------------------------------------------------------------------------------
   0.216E-04 0.945E-05 0.394E+02   0.148E-16 0.269E-14 -.284E-13   -.182E-22 0.000E+00 -.394E+02   -.324E-10 -.144E-10 -.990E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.50000      8.26744      7.20191        -0.000000      0.010571      0.008912
      7.50000      6.73256      7.20191        -0.000000     -0.010571      0.008912
      7.50000      7.50000      7.79809         0.000000      0.000000     -0.017824
 -----------------------------------------------------------------------------------
    total drift:                                0.000022      0.000009      0.000105


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23428678 eV

  energy  without entropy=      -14.23428678  energy(sigma->0) =      -14.23428678
 


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


    POTLOK:  cpu time      0.4245: real time      0.4242


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


     LOOP+:  cpu time     30.5538: real time     30.5193
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0  1382360. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      17421. kBytes
   fftplans                                :     474156. kBytes
   grid                                    :     848102. kBytes
   one-center                              :          9. kBytes
   wavefun                                 :      12672. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       45.234
                            User time (sec):       39.635
                          System time (sec):        5.599
                         Elapsed time (sec):       46.136
  
                   Maximum memory used (kb):     2951244.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2574064
                          Major page faults:           13
                 Voluntary context switches:         6182
