 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2025.10.16  20:10:04
 running on   32 total cores
 distrk:  each k-point on   32 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    4 groups


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


 INCAR:
[PAW/POTCAR startup payload omitted from public export; identifiers only:]
TITEL = PAW_PBE Sn_d 06Sep2000
ZVAL = 14.000
TITEL = PAW_PBE Se 06Sep2000
ZVAL = 6.000
 Dimension of arrays:
   k-points           NKPTS =     37   k-points in BZ     NKDIM =     37   number of bands    NBANDS=     20
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  94080
   max r-space proj   IRMAX =   5801   max aug-charges    IRDMAX=  18060
   dimension x,y,z NGX =    28 NGY =   28 NGZ =  120
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=  240
   support grid    NGXF=    56 NGYF=   56 NGZF=  240
   ions per type =               1   2
   NGX,Y,Z   is equivalent  to a cutoff of  12.09, 12.09, 10.89 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.18, 24.18, 21.78 a.u.

 SYSTEM =  SnS2                                    
 POSCAR =  "Sn1 Se2"                               

 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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   6.28  6.28 29.88*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  446.8 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  4; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    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     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = 0.1E-04   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
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.339E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 118.71 78.96
  Ionic Valenz
   ZVAL   =  14.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      26.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.10;   BMIX     =  0.00
     AMIX_MAG =   0.40;   BMIX_MAG =  0.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX=  80

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.12E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      78.40       529.08
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.785687  1.484733  8.398927  0.617304
  Thomas-Fermi vector in A             =   1.890073
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.1000 and BMIX =      0.0001
 Hartree-type preconditioning will be used
 using additional bands            7
 real space projection 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  :      400.00
  volume of cell :      235.21
      direct lattice vectors                 reciprocal lattice vectors
     3.850052672  0.000000000  0.000000000     0.259736706  0.149959057 -0.000000000
    -1.925026336  3.334243420  0.000000000    -0.000000000  0.299918115 -0.000000000
     0.000000000  0.000000000 18.322532177     0.000000000  0.000000000  0.054577609

  length of vectors
     3.850052672  3.850052672 18.322532177     0.299918115  0.299918115  0.054577609


 
 k-points in units of 2pi/SCALE and weight: K-Spacing Value to Generate K-Mesh: 0.02
   0.00000000  0.00000000  0.00000000       0.003
   0.01442982  0.00833106 -0.00000000       0.019
   0.02885963  0.01666212 -0.00000000       0.019
   0.04328945  0.02499318 -0.00000000       0.019
   0.05771927  0.03332423 -0.00000000       0.019
   0.07214909  0.04165529 -0.00000000       0.019
   0.08657890  0.04998635 -0.00000000       0.019
   0.10100872  0.05831741 -0.00000000       0.019
   0.11543854  0.06664847 -0.00000000       0.019
   0.12986835  0.07497953 -0.00000000       0.009
   0.01442982  0.02499318 -0.00000000       0.019
   0.02885963  0.03332423 -0.00000000       0.037
   0.04328945  0.04165529 -0.00000000       0.037
   0.05771927  0.04998635 -0.00000000       0.037
   0.07214909  0.05831741 -0.00000000       0.037
   0.08657890  0.06664847 -0.00000000       0.037
   0.10100872  0.07497953 -0.00000000       0.037
   0.11543854  0.08331059 -0.00000000       0.037
   0.02885963  0.04998635 -0.00000000       0.019
   0.04328945  0.05831741 -0.00000000       0.037
   0.05771927  0.06664847 -0.00000000       0.037
   0.07214909  0.07497953 -0.00000000       0.037
   0.08657890  0.08331059 -0.00000000       0.037
   0.10100872  0.09164165 -0.00000000       0.037
   0.11543854  0.09997270 -0.00000000       0.019
   0.04328945  0.07497953 -0.00000000       0.019
   0.05771927  0.08331059 -0.00000000       0.037
   0.07214909  0.09164165 -0.00000000       0.037
   0.08657890  0.09997270 -0.00000000       0.037
   0.10100872  0.10830376 -0.00000000       0.037
   0.05771927  0.09997270 -0.00000000       0.019
   0.07214909  0.10830376 -0.00000000       0.037
   0.08657890  0.11663482 -0.00000000       0.037
   0.10100872  0.12496588 -0.00000000       0.019
   0.07214909  0.12496588 -0.00000000       0.019
   0.08657890  0.13329694 -0.00000000       0.037
   0.08657890  0.14995906 -0.00000000       0.006
 
 k-points in reciprocal lattice and weights: K-Spacing Value to Generate K-Mesh: 0.02
   0.00000000  0.00000000  0.00000000       0.003
   0.05555556  0.00000000  0.00000000       0.019
   0.11111111  0.00000000  0.00000000       0.019
   0.16666667  0.00000000  0.00000000       0.019
   0.22222222  0.00000000  0.00000000       0.019
   0.27777778  0.00000000  0.00000000       0.019
   0.33333333  0.00000000  0.00000000       0.019
   0.38888889  0.00000000  0.00000000       0.019
   0.44444444  0.00000000  0.00000000       0.019
   0.50000000  0.00000000  0.00000000       0.009
   0.05555556  0.05555556  0.00000000       0.019
   0.11111111  0.05555556  0.00000000       0.037
   0.16666667  0.05555556  0.00000000       0.037
   0.22222222  0.05555556  0.00000000       0.037
   0.27777778  0.05555556  0.00000000       0.037
   0.33333333  0.05555556  0.00000000       0.037
   0.38888889  0.05555556  0.00000000       0.037
   0.44444444  0.05555556  0.00000000       0.037
   0.11111111  0.11111111  0.00000000       0.019
   0.16666667  0.11111111  0.00000000       0.037
   0.22222222  0.11111111  0.00000000       0.037
   0.27777778  0.11111111  0.00000000       0.037
   0.33333333  0.11111111  0.00000000       0.037
   0.38888889  0.11111111  0.00000000       0.037
   0.44444444  0.11111111  0.00000000       0.019
   0.16666667  0.16666667  0.00000000       0.019
   0.22222222  0.16666667  0.00000000       0.037
   0.27777778  0.16666667  0.00000000       0.037
   0.33333333  0.16666667  0.00000000       0.037
   0.38888889  0.16666667  0.00000000       0.037
   0.22222222  0.22222222  0.00000000       0.019
   0.27777778  0.22222222  0.00000000       0.037
   0.33333333  0.22222222  0.00000000       0.037
   0.38888889  0.22222222  0.00000000       0.019
   0.27777778  0.27777778  0.00000000       0.019
   0.33333333  0.27777778  0.00000000       0.037
   0.33333333  0.33333333  0.00000000       0.006
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.50000000
   0.66666667  0.33333333  0.58740305
   0.33333333  0.66666667  0.41259695
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  9.16126609
   1.92502634  1.11141447 10.76271125
  -0.00000000  2.22282895  7.55982093
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    4295
 k-point  2 :   0.0556 0.0000 0.0000  plane waves:    4291
 k-point  3 :   0.1111 0.0000 0.0000  plane waves:    4275
 k-point  4 :   0.1667 0.0000 0.0000  plane waves:    4267
 k-point  5 :   0.2222 0.0000 0.0000  plane waves:    4273
 k-point  6 :   0.2778 0.0000 0.0000  plane waves:    4267
 k-point  7 :   0.3333 0.0000 0.0000  plane waves:    4277
 k-point  8 :   0.3889 0.0000 0.0000  plane waves:    4279
 k-point  9 :   0.4444 0.0000 0.0000  plane waves:    4292
 k-point 10 :   0.5000 0.0000 0.0000  plane waves:    4276
 k-point 11 :   0.0556 0.0556 0.0000  plane waves:    4285
 k-point 12 :   0.1111 0.0556 0.0000  plane waves:    4279
 k-point 13 :   0.1667 0.0556 0.0000  plane waves:    4281
 k-point 14 :   0.2222 0.0556 0.0000  plane waves:    4265
 k-point 15 :   0.2778 0.0556 0.0000  plane waves:    4274
 k-point 16 :   0.3333 0.0556 0.0000  plane waves:    4284
 k-point 17 :   0.3889 0.0556 0.0000  plane waves:    4290
 k-point 18 :   0.4444 0.0556 0.0000  plane waves:    4270
 k-point 19 :   0.1111 0.1111 0.0000  plane waves:    4289
 k-point 20 :   0.1667 0.1111 0.0000  plane waves:    4274
 k-point 21 :   0.2222 0.1111 0.0000  plane waves:    4273
 k-point 22 :   0.2778 0.1111 0.0000  plane waves:    4274
 k-point 23 :   0.3333 0.1111 0.0000  plane waves:    4273
 k-point 24 :   0.3889 0.1111 0.0000  plane waves:    4280
 k-point 25 :   0.4444 0.1111 0.0000  plane waves:    4270
 k-point 26 :   0.1667 0.1667 0.0000  plane waves:    4266
 k-point 27 :   0.2222 0.1667 0.0000  plane waves:    4272
 k-point 28 :   0.2778 0.1667 0.0000  plane waves:    4268
 k-point 29 :   0.3333 0.1667 0.0000  plane waves:    4273
 k-point 30 :   0.3889 0.1667 0.0000  plane waves:    4270
 k-point 31 :   0.2222 0.2222 0.0000  plane waves:    4272
 k-point 32 :   0.2778 0.2222 0.0000  plane waves:    4258
 k-point 33 :   0.3333 0.2222 0.0000  plane waves:    4251
 k-point 34 :   0.3889 0.2222 0.0000  plane waves:    4266
 k-point 35 :   0.2778 0.2778 0.0000  plane waves:    4246
 k-point 36 :   0.3333 0.2778 0.0000  plane waves:    4240
 k-point 37 :   0.3333 0.3333 0.0000  plane waves:    4230

 maximum and minimum number of plane-waves per node :       548      522

 maximum number of plane-waves:      4295
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=   29
   IXMIN=   -6   IYMIN=   -6   IZMIN=  -29


 real space projection operators:
  total allocation   :       1512.52 KBytes
  max/ min on nodes  :        220.47        157.84


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


 total amount of memory used by VASP MPI-rank0    35587. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        562. kBytes
   fftplans  :       1276. kBytes
   grid      :       2053. kBytes
   one-center:         15. kBytes
   wavefun   :       1681. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 59
  (NGX  = 56   NGY  = 56   NGZ  =240)
  gives a total of   9971 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      26.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          868
 Maximum index for augmentation-charges          715 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.287
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 7

    FEWALD:  cpu time    0.0022: real time    0.0022


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


    POTLOK:  cpu time    0.0522: real time    0.0524
    SETDIJ:  cpu time    0.2319: real time    0.2327
     EDDAV:  cpu time    1.5769: real time    1.5829
       DOS:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.8621: real time    1.8692

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.1637066E+03  (-0.1009072E+04)
 number of electron      26.0000000 magnetization 
 augmentation part       26.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4806.35185894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.63981350
  PAW double counting   =      1989.48296194    -1999.16640218
  entropy T*S    EENTRO =        -0.00261250
  eigenvalues    EBANDS =      -182.93057021
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       163.70656491 eV

  energy without entropy =      163.70917742  energy(sigma->0) =      163.70787116


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




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


     EDDAV:  cpu time    1.3251: real time    1.3301
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    1.3257: real time    1.3307

 eigenvalue-minimisations  :  1860
 total energy-change (2. order) :-0.1580550E+03  (-0.1538394E+03)
 number of electron      26.0000000 magnetization 
 augmentation part       26.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4806.35185894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.63981350
  PAW double counting   =      1989.48296194    -1999.16640218
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =      -340.98815107
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         5.65159652 eV

  energy without entropy =        5.65159655  energy(sigma->0) =        5.65159653


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




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


     EDDAV:  cpu time    1.6356: real time    1.6409
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    1.6362: real time    1.6415

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1731590E+02  (-0.1724269E+02)
 number of electron      26.0000000 magnetization 
 augmentation part       26.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4806.35185894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.63981350
  PAW double counting   =      1989.48296194    -1999.16640218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -358.30405518
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.66430756 eV

  energy without entropy =      -11.66430756  energy(sigma->0) =      -11.66430756


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




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


     EDDAV:  cpu time    1.8753: real time    1.8817
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.8766: real time    1.8830

 eigenvalue-minimisations  :  1860
 total energy-change (2. order) :-0.4637084E+00  (-0.4632005E+00)
 number of electron      26.0000000 magnetization 
 augmentation part       26.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4806.35185894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.63981350
  PAW double counting   =      1989.48296194    -1999.16640218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -358.76776363
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.12801601 eV

  energy without entropy =      -12.12801601  energy(sigma->0) =      -12.12801601


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




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


     EDDAV:  cpu time    2.0000: real time    2.0078
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.0859: real time    0.0861
    MIXING:  cpu time    0.0036: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    2.0904: real time    2.0985

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.1182768E-01  (-0.1182742E-01)
 number of electron      26.0000021 magnetization 
 augmentation part        5.1590681 magnetization 

 Broyden mixing:
  rms(total) = 0.47309E+00    rms(broyden)= 0.47308E+00
  rms(prec ) = 0.49907E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4806.35185894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.63981350
  PAW double counting   =      1989.48296194    -1999.16640218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -358.77959131
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.13984369 eV

  energy without entropy =      -12.13984369  energy(sigma->0) =      -12.13984369


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




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


    POTLOK:  cpu time    0.0519: real time    0.0553
    SETDIJ:  cpu time    0.2366: real time    0.2372
     EDDAV:  cpu time    1.9461: real time    1.9521
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0610: real time    0.0613
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.2992: real time    2.3095

 eigenvalue-minimisations  :  2260
 total energy-change (2. order) : 0.1177288E+00  (-0.6390062E-02)
 number of electron      26.0000021 magnetization 
 augmentation part        5.1680968 magnetization 

 Broyden mixing:
  rms(total) = 0.42946E+00    rms(broyden)= 0.42946E+00
  rms(prec ) = 0.44755E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   7.1790
  7.1790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4804.20943358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.66349140
  PAW double counting   =      2039.56418342    -2048.93556576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.14002364
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.02211486 eV

  energy without entropy =      -12.02211486  energy(sigma->0) =      -12.02211486


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




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


    POTLOK:  cpu time    0.0430: real time    0.0434
    SETDIJ:  cpu time    0.2298: real time    0.2305
     EDDAV:  cpu time    1.8586: real time    1.8648
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0666: real time    0.0668
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2009: real time    2.2082

 eigenvalue-minimisations  :  2188
 total energy-change (2. order) : 0.1135002E+00  (-0.1265522E+00)
 number of electron      26.0000021 magnetization 
 augmentation part        5.2117478 magnetization 

 Broyden mixing:
  rms(total) = 0.22033E+00    rms(broyden)= 0.22033E+00
  rms(prec ) = 0.23199E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5924
  3.5926  7.5923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4798.26392156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.84194938
  PAW double counting   =      2350.96952490    -2359.08249650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -368.40890418
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.90861464 eV

  energy without entropy =      -11.90861464  energy(sigma->0) =      -11.90861464


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




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


    POTLOK:  cpu time    0.0393: real time    0.0413
    SETDIJ:  cpu time    0.2287: real time    0.2293
     EDDAV:  cpu time    1.4224: real time    1.4269
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.0798: real time    0.0800
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.7741: real time    1.7813

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3785330E-01  (-0.4323518E-01)
 number of electron      26.0000021 magnetization 
 augmentation part        5.2135685 magnetization 

 Broyden mixing:
  rms(total) = 0.64437E-01    rms(broyden)= 0.64437E-01
  rms(prec ) = 0.70851E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.7690
  9.2258  2.5405  2.5405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4810.01474850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.96304639
  PAW double counting   =      2513.42347110    -2522.49124104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -355.78652259
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.87076134 eV

  energy without entropy =      -11.87076134  energy(sigma->0) =      -11.87076134


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




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


    POTLOK:  cpu time    0.0391: real time    0.0391
    SETDIJ:  cpu time    0.2298: real time    0.2304
     EDDAV:  cpu time    0.9795: real time    0.9824
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0639: real time    0.0642
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.3156: real time    1.3195

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.1683459E-02  (-0.3161252E-02)
 number of electron      26.0000021 magnetization 
 augmentation part        5.2110628 magnetization 

 Broyden mixing:
  rms(total) = 0.38259E-01    rms(broyden)= 0.38259E-01
  rms(prec ) = 0.42941E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.3466
  9.6268  4.1205  0.9849  2.6540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4807.41694850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.99260660
  PAW double counting   =      2571.32965684    -2580.41766188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -358.39196424
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86907788 eV

  energy without entropy =      -11.86907788  energy(sigma->0) =      -11.86907788


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




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


    POTLOK:  cpu time    0.0306: real time    0.0307
    SETDIJ:  cpu time    0.2268: real time    0.2273
     EDDAV:  cpu time    1.9171: real time    1.9236
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.0820: real time    0.0822
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.2605: real time    2.2677

 eigenvalue-minimisations  :  2132
 total energy-change (2. order) : 0.5624846E-02  (-0.1360721E-02)
 number of electron      26.0000021 magnetization 
 augmentation part        5.2035290 magnetization 

 Broyden mixing:
  rms(total) = 0.18087E-01    rms(broyden)= 0.18086E-01
  rms(prec ) = 0.18981E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9907
  8.9575  5.8333  2.6375  1.6084  0.9169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4805.94692710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.99919491
  PAW double counting   =      2590.43680105    -2599.75571547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -359.63203973
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86345303 eV

  energy without entropy =      -11.86345303  energy(sigma->0) =      -11.86345303


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




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


    POTLOK:  cpu time    0.0441: real time    0.0442
    SETDIJ:  cpu time    0.2303: real time    0.2308
     EDDAV:  cpu time    1.7901: real time    1.7963
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0776: real time    0.0779
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    2.1470: real time    2.1542

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2694678E-03  (-0.5341356E-03)
 number of electron      26.0000021 magnetization 
 augmentation part        5.1997301 magnetization 

 Broyden mixing:
  rms(total) = 0.11250E-01    rms(broyden)= 0.11250E-01
  rms(prec ) = 0.11799E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8582
  8.7167  4.8548  4.8548  2.6486  1.0372  1.0372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4805.44246245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.98985349
  PAW double counting   =      2576.55241848    -2585.95966638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.03856001
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86318356 eV

  energy without entropy =      -11.86318356  energy(sigma->0) =      -11.86318356


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




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


    POTLOK:  cpu time    0.0475: real time    0.0476
    SETDIJ:  cpu time    0.2304: real time    0.2311
     EDDAV:  cpu time    1.7638: real time    1.7692
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0780: real time    0.0782
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.1234: real time    2.1298

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) : 0.9352268E-04  (-0.1218753E-03)
 number of electron      26.0000021 magnetization 
 augmentation part        5.2016547 magnetization 

 Broyden mixing:
  rms(total) = 0.64618E-02    rms(broyden)= 0.64618E-02
  rms(prec ) = 0.67343E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.1826
  9.2484  9.2484  4.6976  2.7688  1.2928  0.9690  1.0532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4805.34187993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.98842387
  PAW double counting   =      2569.95373387    -2579.28943310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.20916805
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86309004 eV

  energy without entropy =      -11.86309004  energy(sigma->0) =      -11.86309004


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




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


    POTLOK:  cpu time    0.0426: real time    0.0427
    SETDIJ:  cpu time    0.2291: real time    0.2300
     EDDAV:  cpu time    1.6679: real time    1.6736
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.0822: real time    0.0825
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    2.0264: real time    2.0334

 eigenvalue-minimisations  :  1660
 total energy-change (2. order) :-0.2277958E-04  (-0.1363009E-04)
 number of electron      26.0000021 magnetization 
 augmentation part        5.2014117 magnetization 

 Broyden mixing:
  rms(total) = 0.15556E-02    rms(broyden)= 0.15556E-02
  rms(prec ) = 0.16419E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9965
  9.7319  9.7319  4.6945  2.7886  1.9384  1.0971  0.9947  0.9947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4805.34485555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.99140059
  PAW double counting   =      2569.54921529    -2578.91349220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.18061426
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86311282 eV

  energy without entropy =      -11.86311282  energy(sigma->0) =      -11.86311282


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




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


    POTLOK:  cpu time    0.0514: real time    0.0515
    SETDIJ:  cpu time    0.2272: real time    0.2279
     EDDAV:  cpu time    1.7965: real time    1.8023
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.0847: real time    0.0852
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.1640: real time    2.1711

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2499498E-05  (-0.1439479E-05)
 number of electron      26.0000021 magnetization 
 augmentation part        5.2013499 magnetization 

 Broyden mixing:
  rms(total) = 0.19177E-02    rms(broyden)= 0.19177E-02
  rms(prec ) = 0.19463E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9678
  9.8865  9.8865  4.5550  4.5550  2.7629  1.1492  0.9609  0.9772  0.9772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4805.38637171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.99259578
  PAW double counting   =      2569.37153544    -2578.74049212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.13561602
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86311532 eV

  energy without entropy =      -11.86311532  energy(sigma->0) =      -11.86311532


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




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


    POTLOK:  cpu time    0.0402: real time    0.0403
    SETDIJ:  cpu time    0.2337: real time    0.2343
     EDDAV:  cpu time    1.8201: real time    1.8259
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    2.0947: real time    2.1012

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.7115468E-06  (-0.5283044E-06)
 number of electron      26.0000021 magnetization 
 augmentation part        5.2013499 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4805.43493272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.99368827
  PAW double counting   =      2568.67463908    -2578.04705125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.08469129
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86311461 eV

  energy without entropy =      -11.86311461  energy(sigma->0) =      -11.86311461


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




 average (electrostatic) potential at core
  the test charge radii are     1.0894  1.0808
  (the norm of the test charge is              1.0000)
       1-109.4480       2 -60.0938       3 -60.0938
 
 
 
 E-fermi :  -2.3907     XC(G=0):  -3.7167     alpha+bet : -3.3624


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8356      2.00000
      2     -23.8356      2.00000
      3     -23.7998      2.00000
      4     -23.7908      2.00000
      5     -23.7908      2.00000
      6     -16.0948      2.00000
      7     -14.8202      2.00000
      8      -8.3022      2.00000
      9      -3.8080      2.00000
     10      -3.1564      2.00000
     11      -3.1564      2.00000
     12      -2.7754      2.00000
     13      -2.7754      2.00000
     14      -1.1689      0.00000
     15       0.3794      0.00000
     16       1.8886      0.00000
     17       1.8886      0.00000
     18       2.8615      0.00000
     19       3.0131      0.00000
     20       3.9908      0.00000

 k-point     2 :       0.0556    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8367      2.00000
      2     -23.8345      2.00000
      3     -23.7990      2.00000
      4     -23.7916      2.00000
      5     -23.7908      2.00000
      6     -16.0661      2.00000
      7     -14.8002      2.00000
      8      -8.3085      2.00000
      9      -3.7946      2.00000
     10      -3.4728      2.00000
     11      -3.2712      2.00000
     12      -2.9417      2.00000
     13      -2.7354      2.00000
     14      -0.9673      0.00000
     15       0.6044      0.00000
     16       1.7873      0.00000
     17       1.9611      0.00000
     18       2.9465      0.00000
     19       3.0388      0.00000
     20       4.0565      0.00000

 k-point     3 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8397      2.00000
      2     -23.8313      2.00000
      3     -23.7970      2.00000
      4     -23.7936      2.00000
      5     -23.7907      2.00000
      6     -15.9809      2.00000
      7     -14.7420      2.00000
      8      -8.3343      2.00000
      9      -4.1211      2.00000
     10      -3.7557      2.00000
     11      -3.5161      2.00000
     12      -3.3593      2.00000
     13      -2.6981      2.00000
     14      -0.6293      0.00000
     15       0.9893      0.00000
     16       1.7579      0.00000
     17       2.1563      0.00000
     18       3.0985      0.00000
     19       3.1600      0.00000
     20       4.2333      0.00000

 k-point     4 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8449      2.00000
      2     -23.8268      2.00000
      3     -23.7978      2.00000
      4     -23.7923      2.00000
      5     -23.7902      2.00000
      6     -15.8422      2.00000
      7     -14.6521      2.00000
      8      -8.4003      2.00000
      9      -4.8146      2.00000
     10      -3.9240      2.00000
     11      -3.8020      2.00000
     12      -3.6254      2.00000
     13      -2.7103      2.00000
     14      -0.5180      0.00000
     15       1.1296      0.00000
     16       2.1933      0.00000
     17       2.4158      0.00000
     18       3.1984      0.00000
     19       3.4423      0.00000
     20       4.4496      0.00000

 k-point     5 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8518      2.00000
      2     -23.8219      2.00000
      3     -23.8014      2.00000
      4     -23.7888      2.00000
      5     -23.7875      2.00000
      6     -15.6557      2.00000
      7     -14.5413      2.00000
      8      -8.5356      2.00000
      9      -5.4507      2.00000
     10      -4.3616      2.00000
     11      -4.0877      2.00000
     12      -3.5625      2.00000
     13      -2.7631      2.00000
     14      -0.7252      0.00000
     15       1.2799      0.00000
     16       2.6430      0.00000
     17       2.6663      0.00000
     18       3.3339      0.00000
     19       3.7986      0.00000
     20       4.3037      0.00000

 k-point     6 :       0.2778    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8596      2.00000
      2     -23.8179      2.00000
      3     -23.8049      2.00000
      4     -23.7862      2.00000
      5     -23.7823      2.00000
      6     -15.4310      2.00000
      7     -14.4260      2.00000
      8      -8.7584      2.00000
      9      -5.9828      2.00000
     10      -4.7044      2.00000
     11      -4.3474      2.00000
     12      -3.4827      2.00000
     13      -2.8364      2.00000
     14      -1.0742      0.00000
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 k-point     7 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
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 k-point     8 :       0.3889    0.0000    0.0000
  band No.  band energies     occupation 
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     18       3.3501      0.00000
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 k-point     9 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
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     17       3.0107      0.00000
     18       3.0913      0.00000
     19       5.1930      0.00000
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 k-point    10 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
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     17       2.9561      0.00000
     18       3.0121      0.00000
     19       5.7994      0.00000
     20       5.8601      0.00000

 k-point    11 :       0.0556    0.0556    0.0000
  band No.  band energies     occupation 
      1     -23.8386      2.00000
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     18       3.0846      0.00000
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 k-point    12 :       0.1111    0.0556    0.0000
  band No.  band energies     occupation 
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     10      -4.0888      2.00000
     11      -3.7444      2.00000
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     17       2.4023      0.00000
     18       3.1891      0.00000
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     20       4.3907      0.00000

 k-point    13 :       0.1667    0.0556    0.0000
  band No.  band energies     occupation 
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     17       2.6578      0.00000
     18       3.3385      0.00000
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 k-point    14 :       0.2222    0.0556    0.0000
  band No.  band energies     occupation 
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     18       3.5326      0.00000
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 k-point    15 :       0.2778    0.0556    0.0000
  band No.  band energies     occupation 
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     18       3.6694      0.00000
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 k-point    16 :       0.3333    0.0556    0.0000
  band No.  band energies     occupation 
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 k-point    17 :       0.3889    0.0556    0.0000
  band No.  band energies     occupation 
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 k-point    18 :       0.4444    0.0556    0.0000
  band No.  band energies     occupation 
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 k-point    19 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
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     18       3.3850      0.00000
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 k-point    20 :       0.1667    0.1111    0.0000
  band No.  band energies     occupation 
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     18       3.6210      0.00000
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 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
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 k-point    22 :       0.2778    0.1111    0.0000
  band No.  band energies     occupation 
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     18       3.7493      0.00000
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 k-point    23 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
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     18       3.5622      0.00000
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 k-point    24 :       0.3889    0.1111    0.0000
  band No.  band energies     occupation 
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     12      -3.4727      2.00000
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     18       3.3596      0.00000
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 k-point    25 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1     -23.8741      2.00000
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     10      -5.3304      2.00000
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 k-point    26 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -23.8556      2.00000
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     15       1.9597      0.00000
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     18       3.8791      0.00000
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 k-point    27 :       0.2222    0.1667    0.0000
  band No.  band energies     occupation 
      1     -23.8597      2.00000
      2     -23.8228      2.00000
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     10      -5.5626      2.00000
     11      -4.4582      2.00000
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     14      -0.7051      0.00000
     15       2.0001      0.00000
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     17       3.0170      0.00000
     18       4.0279      0.00000
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 k-point    28 :       0.2778    0.1667    0.0000
  band No.  band energies     occupation 
      1     -23.8636      2.00000
      2     -23.8232      2.00000
      3     -23.8045      2.00000
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     10      -5.6233      2.00000
     11      -4.8011      2.00000
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     15       2.0752      0.00000
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     17       3.1387      0.00000
     18       3.9614      0.00000
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 k-point    29 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -23.8665      2.00000
      2     -23.8237      2.00000
      3     -23.8055      2.00000
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     14      -1.0723      0.00000
     15       2.1998      0.00000
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     17       3.1069      0.00000
     18       3.8079      0.00000
     19       5.1709      0.00000
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 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -23.8681      2.00000
      2     -23.8240      2.00000
      3     -23.8061      2.00000
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     10      -5.6891      2.00000
     11      -5.1837      2.00000
     12      -3.5853      2.00000
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     14      -1.1720      0.00000
     15       2.3270      0.00000
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     17       3.0150      0.00000
     18       3.7030      0.00000
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 k-point    31 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -23.8608      2.00000
      2     -23.8255      2.00000
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     10      -5.7931      2.00000
     11      -4.7564      2.00000
     12      -3.8914      2.00000
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     14      -0.7403      0.00000
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     17       3.2236      0.00000
     18       4.3906      0.00000
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 k-point    32 :       0.2778    0.2222    0.0000
  band No.  band energies     occupation 
      1     -23.8612      2.00000
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     10      -5.9183      2.00000
     11      -5.0916      2.00000
     12      -3.8602      2.00000
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     14      -0.8482      0.00000
     15       2.0903      0.00000
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     17       3.3880      0.00000
     18       4.4268      0.00000
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 k-point    33 :       0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1     -23.8614      2.00000
      2     -23.8304      2.00000
      3     -23.8017      2.00000
      4     -23.7854      2.00000
      5     -23.7707      2.00000
      6     -14.5368      2.00000
      7     -14.2076      2.00000
      8      -9.6181      2.00000
      9      -6.5718      2.00000
     10      -5.9781      2.00000
     11      -5.3479      2.00000
     12      -3.7386      2.00000
     13      -3.3085      2.00000
     14      -0.9545      0.00000
     15       2.2605      0.00000
     16       2.6731      0.00000
     17       3.4151      0.00000
     18       4.3285      0.00000
     19       5.5630      0.00000
     20       5.8554      0.00000

 k-point    34 :       0.3889    0.2222    0.0000
  band No.  band energies     occupation 
      1     -23.8614      2.00000
      2     -23.8312      2.00000
      3     -23.8017      2.00000
      4     -23.7842      2.00000
      5     -23.7711      2.00000
      6     -14.4525      2.00000
      7     -14.2290      2.00000
      8      -9.6750      2.00000
      9      -6.5975      2.00000
     10      -5.9945      2.00000
     11      -5.4451      2.00000
     12      -3.6456      2.00000
     13      -3.3913      2.00000
     14      -0.9972      0.00000
     15       2.4131      0.00000
     16       2.5501      0.00000
     17       3.4029      0.00000
     18       4.2901      0.00000
     19       6.0443      0.00000
     20       6.0555      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -23.8577      2.00000
      2     -23.8338      2.00000
      3     -23.7991      2.00000
      4     -23.7881      2.00000
      5     -23.7708      2.00000
      6     -14.5330      2.00000
      7     -14.1977      2.00000
      8      -9.6115      2.00000
      9      -6.4534      2.00000
     10      -6.1179      2.00000
     11      -5.4287      2.00000
     12      -3.7897      2.00000
     13      -3.2927      2.00000
     14      -0.8800      0.00000
     15       2.1997      0.00000
     16       2.7519      0.00000
     17       3.6305      0.00000
     18       4.9737      0.00000
     19       5.2148      0.00000
     20       5.5707      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -23.8544      2.00000
      2     -23.8382      2.00000
      3     -23.7971      2.00000
      4     -23.7882      2.00000
      5     -23.7716      2.00000
      6     -14.3954      2.00000
      7     -14.2305      2.00000
      8      -9.6958      2.00000
      9      -6.4064      2.00000
     10      -6.1875      2.00000
     11      -5.6853      2.00000
     12      -3.6585      2.00000
     13      -3.4101      2.00000
     14      -0.9237      0.00000
     15       2.3731      0.00000
     16       2.6289      0.00000
     17       3.7256      0.00000
     18       5.0010      0.00000
     19       5.8079      0.00000
     20       5.9276      0.00000

 k-point    37 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -23.8465      2.00000
      2     -23.8465      2.00000
      3     -23.7923      2.00000
      4     -23.7923      2.00000
      5     -23.7720      2.00000
      6     -14.2918      2.00000
      7     -14.2918      2.00000
      8      -9.7233      2.00000
      9      -6.2614      2.00000
     10      -6.2614      2.00000
     11      -5.8943      2.00000
     12      -3.5333      2.00000
     13      -3.5333      2.00000
     14      -0.9237      0.00000
     15       2.5150      0.00000
     16       2.5150      0.00000
     17       3.8328      0.00000
     18       5.3920      0.00000
     19       5.9878      0.00000
     20       6.0254      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
-23.825   0.000   0.000   0.009   0.000   6.907  -0.000  -0.000
  0.000 -23.811   0.000   0.000   0.009  -0.000   6.900  -0.000
  0.000   0.000 -23.820  -0.000  -0.000  -0.000  -0.000   6.904
  0.009   0.000  -0.000 -23.811   0.000  -0.004  -0.000   0.000
  0.000   0.009  -0.000   0.000 -23.825  -0.000  -0.004   0.000
  6.907  -0.000  -0.000  -0.004  -0.000   2.696   0.000  -0.000
 -0.000   6.900  -0.000  -0.000  -0.004   0.000   2.698  -0.000
 -0.000  -0.000   6.904   0.000   0.000  -0.000  -0.000   2.697
 -0.004  -0.000   0.000   6.900  -0.000   0.000  -0.000   0.000
 -0.000  -0.004   0.000  -0.000   6.907  -0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.002
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.002
  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
  1.998   0.000   0.000   0.000  -0.000   0.002   0.000   0.000   0.004   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.998   0.000  -0.000   0.000   0.000   0.005   0.000  -0.000   0.004  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.997   0.000   0.000   0.000   0.000  -0.001   0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   1.998  -0.000   0.004  -0.000   0.000   0.005  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   1.998   0.000   0.004   0.000  -0.000   0.002  -0.000   0.000   0.000   0.000   0.000   0.000
  0.002   0.000   0.000   0.004   0.000   0.046   0.000   0.000   0.043  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.005   0.000  -0.000   0.004   0.000   0.082   0.000  -0.000   0.043   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.019   0.000   0.000  -0.003  -0.000   0.000   0.000   0.000   0.000
  0.004  -0.000   0.000   0.005  -0.000   0.043  -0.000   0.000   0.082  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.004   0.000  -0.000   0.002  -0.000   0.043   0.000  -0.000   0.046  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.003  -0.000  -0.000   1.680   0.055   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   0.055   0.005   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   2.371   0.000  -0.000  -0.616
  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   2.347   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   2.371   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  -0.616  -0.000   0.000   0.173
  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  -0.606  -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  -0.616  -0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.059   0.991  10.087  12.138
    2        1.483   2.300   0.024   3.807
    3        1.483   2.300   0.024   3.807
--------------------------------------------------
tot          4.025   5.591  10.135  19.751
 
    CHARGE:  cpu time    0.0742: real time    0.0744
    FORLOC:  cpu time    0.0038: real time    0.0038
    FORNL :  cpu time    0.3015: real time    0.3027
    STRESS:  cpu time    0.8924: real time    0.8954
    FORCOR:  cpu time    0.0399: real time    0.0400
    FORHAR:  cpu time    0.0143: real time    0.0144
    MIXING:  cpu time    0.0029: real time    0.0029
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 11
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7220
 VDW_SR       =    1.2170
 rs18     =    1.0000
 alpha6   =   14.0000
 alpha8   =   16.0000
 k1-k3    =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.40588

 E6    (eV) :    -0.1372
 E8    (eV) :    -0.2687
 % E8        : 66.20
    FORVDW:  cpu time    0.0479: real time    0.0480

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    21.69146    21.69146    21.69146
  Ewald    3895.30396  3895.30396 -5112.62121    -0.00000     0.00000    -0.00000
  Hartree  4428.83134  4428.83134 -4052.28833     0.00000    -0.00000     0.00000
  E(xc)    -115.13997  -115.13997  -115.41414    -0.00000     0.00000    -0.00000
  Local   -8783.67753 -8783.67755  8700.82727    -0.00002    -0.00000     0.00000
  n-local   146.72590   148.78351   148.30410    -2.60799     0.38965     1.75252
  augment   173.64290   173.64291   173.52789     0.00001    -0.00000     0.00000
  Kinetic   228.02039   235.76045   235.97371    -6.04789    -0.33682     3.17647
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.34664    -0.34664    -0.05042     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04935    -0.04935    -0.04967     0.00000     0.00000     0.00000
  in kB      -0.33616    -0.33616    -0.33835     0.00000     0.00000     0.00000
  external pressure =       -0.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      235.21
      direct lattice vectors                 reciprocal lattice vectors
     3.850052672  0.000000000  0.000000000     0.259736706  0.149959057 -0.000000000
    -1.925026336  3.334243420  0.000000000    -0.000000000  0.299918115 -0.000000000
     0.000000000  0.000000000 18.322532177     0.000000000  0.000000000  0.054577609

  length of vectors
     3.850052672  3.850052672 18.322532177     0.299918115  0.299918115  0.054577609


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.101E-12 -.343E-13 0.257E-11   0.847E-15 -.216E-13 0.000E+00   -.185E-22 0.199E-23 0.000E+00   -.460E-12 -.845E-13 -.795E-12
   -.826E-06 0.438E-06 -.577E+03   -.121E-06 0.713E-07 0.579E+03   -.806E-16 -.427E-16 -.233E+01   -.245E-11 0.139E-11 -.122E-01
   0.826E-06 -.438E-06 0.577E+03   0.121E-06 -.713E-07 -.579E+03   0.806E-16 0.427E-16 0.233E+01   0.248E-11 -.137E-11 0.122E-01
 -----------------------------------------------------------------------------------------------
   0.250E-12 0.474E-12 0.220E-11   -.770E-14 -.145E-13 0.000E+00   -.193E-22 0.180E-23 0.000E+00   -.426E-12 -.673E-13 -.132E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      9.16127        -0.000000     -0.000000      0.000000
      1.92503      1.11141     10.76271        -0.000000     -0.000000     -0.003895
     -0.00000      2.22283      7.55982         0.000000      0.000000      0.003895
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -12.26898996 eV

  energy  without entropy=      -12.26898996  energy(sigma->0) =      -12.26898996
 


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


    POTLOK:  cpu time    0.2811: real time    0.2819


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


     LOOP+:  cpu time   32.2084: real time   32.3194
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.059   0.991  10.087  12.138
    2        1.483   2.300   0.024   3.807
    3        1.483   2.300   0.024   3.807
--------------------------------------------------
tot          4.025   5.591  10.135  19.751
 

 total amount of memory used by VASP MPI-rank0    35587. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        562. kBytes
   fftplans  :       1276. kBytes
   grid      :       2053. kBytes
   one-center:         15. kBytes
   wavefun   :       1681. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       36.539
                            User time (sec):       32.942
                          System time (sec):        3.598
                         Elapsed time (sec):       37.168
  
                   Maximum memory used (kb):      145864.
                   Average memory used (kb):           0.
  
                          Minor page faults:        27725
                          Major page faults:            0
                 Voluntary context switches:         1068
