 vasp.6.2.0 18Jan21 (build May 29 2021 13:05:38) complex
 executed on             LinuxGNU date 2024.09.07  12:11:19
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   ALGO = fast
   EDIFF = 2e-06
   ENCUT = 450.0
   GGA = ps
   ISMEAR = 0
   ISPIN = 2
   LASPH = .TRUE.
   LCHARG = .FALSE.
   LREAL = .FALSE.
   LVHAR = .TRUE.
   LWAVE = .FALSE.
   NEDOS = 100
   NELM = 200
   NELMIN = 4
   NWRITE = 1
   PREC = normal
   SIGMA = 0.05

 POTCAR:   PAW_PBE Si 05Jan2001
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:   PAW_PBE Si 05Jan2001
  local pseudopotential read in
  partial core-charges 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

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You enforced a specific xc type in the INCAR file but a different       |
|     type was found in the POTCAR file.                                      |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------

 PAW_PBE Si 05Jan2001                   :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0009 (will be added to EATOM!!)


 POSCAR: # Compound: Si2. Old comment: Si2
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =       14
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer

 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0

 POSCAR: # Compound: Si2. Old comment: Si2
  positions in direct lattice
  No initial velocities read in



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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.34   2 2.34   2 2.34   2 2.34
   2  0.250  0.250  0.250-   1 2.34   1 2.34   1 2.34   1 2.34

  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4000000000

  Lattice vectors:

 A1 = (   0.0000000000,   2.7000000000,   2.7000000000)
 A2 = (   2.7000000000,   0.0000000000,   2.7000000000)
 A3 = (   2.7000000000,   2.7000000000,   0.0000000000)


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
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


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
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.


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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell

  volume of cell :      39.3660

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.700000000  2.700000000    -0.185185185  0.185185185  0.185185185
     2.700000000  0.000000000  2.700000000     0.185185185 -0.185185185  0.185185185
     2.700000000  2.700000000  0.000000000     0.185185185  0.185185185 -0.185185185

  length of vectors
     3.818376618  3.818376618  3.818376618     0.320750150  0.320750150  0.320750150

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.250000000  0.250000000  0.250000000

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

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



 KPOINTS: # No comment

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    5    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.037037037  0.037037037  0.037037037     0.200000000 -0.000000000  0.000000000
     0.037037037 -0.037037037  0.037037037    -0.000000000  0.200000000 -0.000000000
     0.037037037  0.037037037 -0.037037037     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.064150030  0.064150030  0.064150030

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


 Subroutine IBZKPT returns following result:
 ===========================================

 Found     10 irreducible k-points:

 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      8.000000
  0.400000  0.000000  0.000000      8.000000
  0.200000  0.200000  0.000000      6.000000
  0.400000  0.200000  0.000000     24.000000
 -0.400000  0.200000  0.000000     24.000000
 -0.200000  0.200000  0.000000     12.000000
  0.400000  0.400000  0.000000      6.000000
 -0.400000  0.400000  0.000000     12.000000
 -0.400000  0.400000  0.200000     24.000000

 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.037037  0.037037  0.037037      8.000000
 -0.074074  0.074074  0.074074      8.000000
  0.000000  0.000000  0.074074      6.000000
 -0.037037  0.037037  0.111111     24.000000
  0.111111 -0.111111 -0.037037     24.000000
  0.074074 -0.074074  0.000000     12.000000
  0.000000  0.000000  0.148148      6.000000
  0.148148 -0.148148  0.000000     12.000000
  0.185185 -0.111111 -0.037037     24.000000



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




 Dimension of arrays:
   k-points           NKPTS =     10   k-points in BZ     NKDIM =     10   number of bands    NBANDS=      9
   number of dos      NEDOS =    100   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =   8000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6993
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   20
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=   40
   support grid    NGXF=    40 NGYF=   40 NGZF=   40
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of   8.71,  8.71,  8.71 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.42, 17.42, 17.42 a.u.

 SYSTEM =  unknown system
 POSCAR =  # Compound: Si2. Old comment: Si2

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = normal    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  =      2    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  =  450.0 eV  33.07 Ry    5.75 a.u.   6.60  6.60  6.60*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  4; NELMDL= -5     # of ELM steps
   EDIFF  = 0.2E-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
 Ionic relaxation
   EDIFFG = 0.2E-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 = 0.13E+47 mass=  -0.333E-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 =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights
   VCA    =   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
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.56E-07  absolut break condition
   DEPER  =   0.30     relativ break condition

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      19.68       132.83
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.962493  1.818849 12.604348  0.926393
  Thomas-Fermi vector in A             =   2.091957

 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      T    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    PS    GGA type
   LEXCH   =    14    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before 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            5
 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  :      450.00
  volume of cell :       39.37
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.700000000  2.700000000    -0.185185185  0.185185185  0.185185185
     2.700000000  0.000000000  2.700000000     0.185185185 -0.185185185  0.185185185
     2.700000000  2.700000000  0.000000000     0.185185185  0.185185185 -0.185185185

  length of vectors
     3.818376618  3.818376618  3.818376618     0.320750150  0.320750150  0.320750150



 k-points in units of 2pi/SCALE and weight: # No comment
   0.00000000  0.00000000  0.00000000       0.008
  -0.03703704  0.03703704  0.03703704       0.064
  -0.07407407  0.07407407  0.07407407       0.064
   0.00000000  0.00000000  0.07407407       0.048
  -0.03703704  0.03703704  0.11111111       0.192
   0.11111111 -0.11111111 -0.03703704       0.192
   0.07407407 -0.07407407  0.00000000       0.096
   0.00000000  0.00000000  0.14814815       0.048
   0.14814815 -0.14814815  0.00000000       0.096
   0.18518519 -0.11111111 -0.03703704       0.192

 k-points in reciprocal lattice and weights: # No comment
   0.00000000  0.00000000  0.00000000       0.008
   0.20000000  0.00000000  0.00000000       0.064
   0.40000000  0.00000000  0.00000000       0.064
   0.20000000  0.20000000  0.00000000       0.048
   0.40000000  0.20000000  0.00000000       0.192
  -0.40000000  0.20000000  0.00000000       0.192
  -0.20000000  0.20000000  0.00000000       0.096
   0.40000000  0.40000000  0.00000000       0.048
  -0.40000000  0.40000000  0.00000000       0.096
  -0.40000000  0.40000000  0.20000000       0.192

 position of ions in fractional coordinates (direct lattice)
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000

 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.35000000  1.35000000  1.35000000



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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     869
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:     872
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:     847
 k-point   4 :   0.2000 0.2000 0.0000  plane waves:     861
 k-point   5 :   0.4000 0.2000 0.0000  plane waves:     853
 k-point   6 :  -0.4000 0.2000 0.0000  plane waves:     847
 k-point   7 :  -0.2000 0.2000 0.0000  plane waves:     857
 k-point   8 :   0.4000 0.4000 0.0000  plane waves:     850
 k-point   9 :  -0.4000 0.4000 0.0000  plane waves:     842
 k-point  10 :  -0.4000 0.4000 0.2000  plane waves:     856

 maximum and minimum number of plane-waves per node :       872      842

 maximum number of plane-waves:       872
 maximum index in each direction:
   IXMAX=    7   IYMAX=    6   IZMAX=    6
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -6


 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    40878. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        585. kBytes
   fftplans  :       2284. kBytes
   grid      :       5440. kBytes
   one-center:         12. kBytes
   wavefun   :       2557. kBytes

     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 40   NGY  = 40   NGZ  = 40)
  gives a total of   2197 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization       2.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         6603 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.521
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0004: real time    0.0004


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


    POTLOK:  cpu time    0.0591: real time    0.0554
    SETDIJ:  cpu time    0.3448: real time    0.3258
     EDDAV:  cpu time    0.1647: real time    0.1544
       DOS:  cpu time    0.0004: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.5691: real time    0.5360

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.4514840E+01  (-0.3154782E+03)
 number of electron       8.0000000 magnetization       2.0000000
 augmentation part        8.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18350815
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00116719
  eigenvalues    EBANDS =        18.28702371
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.51484026 eV

  energy without entropy =        4.51600746  energy(sigma->0) =        4.51542386


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




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


     EDDAV:  cpu time    0.2940: real time    0.2757
       DOS:  cpu time    0.0003: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2943: real time    0.2759

 eigenvalue-minimisations  :   546
 total energy-change (2. order) :-0.1446764E+02  (-0.1351516E+02)
 number of electron       8.0000000 magnetization       2.0000000
 augmentation part        8.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18350815
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00067908
  eigenvalues    EBANDS =         3.81889804
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.95279730 eV

  energy without entropy =       -9.95211821  energy(sigma->0) =       -9.95245775


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




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


     EDDAV:  cpu time    0.2375: real time    0.2226
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2377: real time    0.2229

 eigenvalue-minimisations  :   429
 total energy-change (2. order) :-0.3417188E+00  (-0.3413252E+00)
 number of electron       8.0000000 magnetization       2.0000000
 augmentation part        8.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18350815
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00067703
  eigenvalues    EBANDS =         3.47717714
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.29451614 eV

  energy without entropy =      -10.29383911  energy(sigma->0) =      -10.29417763


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




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


     EDDAV:  cpu time    0.2483: real time    0.2327
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2485: real time    0.2330

 eigenvalue-minimisations  :   582
 total energy-change (2. order) :-0.2255224E-02  (-0.2255113E-02)
 number of electron       8.0000000 magnetization       2.0000000
 augmentation part        8.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18350815
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00067703
  eigenvalues    EBANDS =         3.47492191
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.29677136 eV

  energy without entropy =      -10.29609434  energy(sigma->0) =      -10.29643285


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




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


     EDDAV:  cpu time    0.1888: real time    0.1769
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0137: real time    0.0129
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2037: real time    0.1909

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.6429396E-05  (-0.6429705E-05)
 number of electron       8.0000006 magnetization      -0.5061577
 augmentation part       -0.4683720 magnetization      -0.5527291

 Broyden mixing:
  rms(total) = 0.47060E+00    rms(broyden)= 0.47060E+00
  rms(prec ) = 0.94647E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18350815
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00067703
  eigenvalues    EBANDS =         3.47491548
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.29677779 eV

  energy without entropy =      -10.29610077  energy(sigma->0) =      -10.29643928


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




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


    POTLOK:  cpu time    0.0579: real time    0.0543
    SETDIJ:  cpu time    0.3448: real time    0.3232
    EDDIAG:  cpu time    0.0391: real time    0.0366
  RMM-DIIS:  cpu time    0.1289: real time    0.1208
    ORTHCH:  cpu time    0.0012: real time    0.0011
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0136: real time    0.0128
    MIXING:  cpu time    0.0018: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.5874: real time    0.5506

 eigenvalue-minimisations  :   362
 total energy-change (2. order) :-0.3254412E+00  (-0.8130024E-02)
 number of electron       8.0000006 magnetization       0.4154734
 augmentation part       -0.4614903 magnetization       0.4168816

 Broyden mixing:
  rms(total) = 0.20591E+00    rms(broyden)= 0.20591E+00
  rms(prec ) = 0.52936E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8202
  0.8202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -12.22904375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.14681558
  PAW double counting   =        69.50427219      -35.03292537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.70112179
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.62221901 eV

  energy without entropy =      -10.62221901  energy(sigma->0) =      -10.62221901


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




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


    POTLOK:  cpu time    0.0569: real time    0.0534
    SETDIJ:  cpu time    0.3905: real time    0.3661
    EDDIAG:  cpu time    0.0478: real time    0.0448
  RMM-DIIS:  cpu time    0.1749: real time    0.1640
    ORTHCH:  cpu time    0.0013: real time    0.0012
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0124: real time    0.0116
    MIXING:  cpu time    0.0011: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.6851: real time    0.6422

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.5912380E-01  (-0.5419059E-02)
 number of electron       8.0000006 magnetization       0.0020195
 augmentation part       -0.4572859 magnetization       0.0025155

 Broyden mixing:
  rms(total) = 0.11475E+00    rms(broyden)= 0.11475E+00
  rms(prec ) = 0.22743E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3915
  0.7727  2.0103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -13.59658646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.92465067
  PAW double counting   =        72.72380786      -38.33612242
  entropy T*S    EENTRO =        -0.00000043
  eigenvalues    EBANDS =         5.98928522
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.56309521 eV

  energy without entropy =      -10.56309477  energy(sigma->0) =      -10.56309499


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




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


    POTLOK:  cpu time    0.0516: real time    0.0484
    SETDIJ:  cpu time    0.3367: real time    0.3156
    EDDIAG:  cpu time    0.0389: real time    0.0364
  RMM-DIIS:  cpu time    0.1470: real time    0.1378
    ORTHCH:  cpu time    0.0019: real time    0.0018
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0168: real time    0.0158
    MIXING:  cpu time    0.0012: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.5942: real time    0.5570

 eigenvalue-minimisations  :   385
 total energy-change (2. order) :-0.1269386E-01  (-0.2668033E-02)
 number of electron       8.0000006 magnetization      -0.0087391
 augmentation part       -0.4549429 magnetization      -0.0080705

 Broyden mixing:
  rms(total) = 0.23652E-01    rms(broyden)= 0.23652E-01
  rms(prec ) = 0.36175E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2778
  2.3808  0.8046  0.6479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.56323605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76871221
  PAW double counting   =        74.68580093      -40.35254985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.84173642
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57578906 eV

  energy without entropy =      -10.57578906  energy(sigma->0) =      -10.57578906


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




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


    POTLOK:  cpu time    0.0518: real time    0.0486
    SETDIJ:  cpu time    0.3784: real time    0.3547
    EDDIAG:  cpu time    0.0613: real time    0.0574
  RMM-DIIS:  cpu time    0.1824: real time    0.1709
    ORTHCH:  cpu time    0.0014: real time    0.0013
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0223: real time    0.0209
    MIXING:  cpu time    0.0022: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.6999: real time    0.6560

 eigenvalue-minimisations  :   411
 total energy-change (2. order) : 0.4915798E-03  (-0.2485500E-03)
 number of electron       8.0000006 magnetization       0.0070688
 augmentation part       -0.4555803 magnetization       0.0072274

 Broyden mixing:
  rms(total) = 0.92773E-02    rms(broyden)= 0.92773E-02
  rms(prec ) = 0.20747E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3490
  2.3469  1.6150  0.7906  0.6435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.54851838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76672107
  PAW double counting   =        74.48662938      -40.14972485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.82186575
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57529748 eV

  energy without entropy =      -10.57529748  energy(sigma->0) =      -10.57529748


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




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


    POTLOK:  cpu time    0.0601: real time    0.0563
    SETDIJ:  cpu time    0.3403: real time    0.3199
    EDDIAG:  cpu time    0.0391: real time    0.0367
  RMM-DIIS:  cpu time    0.1552: real time    0.1455
    ORTHCH:  cpu time    0.0012: real time    0.0011
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0126: real time    0.0119
    MIXING:  cpu time    0.0013: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.6100: real time    0.5727

 eigenvalue-minimisations  :   406
 total energy-change (2. order) :-0.1067711E-03  (-0.5667069E-04)
 number of electron       8.0000006 magnetization      -0.0005531
 augmentation part       -0.4560909 magnetization      -0.0005934

 Broyden mixing:
  rms(total) = 0.26241E-02    rms(broyden)= 0.26241E-02
  rms(prec ) = 0.47010E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3839
  2.3365  2.3365  0.8578  0.7443  0.6446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.53589496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76032270
  PAW double counting   =        74.12640864      -39.78117205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.79440512
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57540425 eV

  energy without entropy =      -10.57540425  energy(sigma->0) =      -10.57540425


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




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


    POTLOK:  cpu time    0.0513: real time    0.0481
    SETDIJ:  cpu time    0.3451: real time    0.3294
    EDDIAG:  cpu time    0.0464: real time    0.0449
  RMM-DIIS:  cpu time    0.1535: real time    0.1484
    ORTHCH:  cpu time    0.0033: real time    0.0032
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0157: real time    0.0151
    MIXING:  cpu time    0.0016: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.6172: real time    0.5910

 eigenvalue-minimisations  :   411
 total energy-change (2. order) :-0.5060822E-04  (-0.2101664E-04)
 number of electron       8.0000006 magnetization      -0.0015406
 augmentation part       -0.4561087 magnetization      -0.0014592

 Broyden mixing:
  rms(total) = 0.13404E-02    rms(broyden)= 0.13404E-02
  rms(prec ) = 0.22399E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3717
  2.6069  2.3808  1.0970  0.6352  0.7254  0.7849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.55215719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.75754278
  PAW double counting   =        74.13789104      -39.79314843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.80833080
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57545486 eV

  energy without entropy =      -10.57545486  energy(sigma->0) =      -10.57545486


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




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


    POTLOK:  cpu time    0.0642: real time    0.0621
    SETDIJ:  cpu time    0.3295: real time    0.3191
    EDDIAG:  cpu time    0.0394: real time    0.0382
  RMM-DIIS:  cpu time    0.1711: real time    0.1654
    ORTHCH:  cpu time    0.0013: real time    0.0012
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0129: real time    0.0125
    MIXING:  cpu time    0.0016: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.6200: real time    0.6000

 eigenvalue-minimisations  :   434
 total energy-change (2. order) :-0.2784362E-05  (-0.3608192E-05)
 number of electron       8.0000006 magnetization      -0.0006806
 augmentation part       -0.4561744 magnetization      -0.0006567

 Broyden mixing:
  rms(total) = 0.65933E-03    rms(broyden)= 0.65932E-03
  rms(prec ) = 0.11666E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3144
  2.6341  2.4379  1.2307  0.8364  0.6331  0.7194  0.7092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.55290972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.75765876
  PAW double counting   =        74.13293021      -39.78823400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.80924292
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57545765 eV

  energy without entropy =      -10.57545765  energy(sigma->0) =      -10.57545765


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




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


    POTLOK:  cpu time    0.0504: real time    0.0487
    SETDIJ:  cpu time    0.3742: real time    0.3626
    EDDIAG:  cpu time    0.0396: real time    0.0382
  RMM-DIIS:  cpu time    0.1388: real time    0.1341
    ORTHCH:  cpu time    0.0013: real time    0.0013
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6044: real time    0.5850

 eigenvalue-minimisations  :   391
 total energy-change (2. order) :-0.1557877E-05  (-0.8702203E-06)
 number of electron       8.0000006 magnetization      -0.0006806
 augmentation part       -0.4561744 magnetization      -0.0006567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.55345845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.75787554
  PAW double counting   =        74.13147356      -39.78687809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.81010762
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57545921 eV

  energy without entropy =      -10.57545921  energy(sigma->0) =      -10.57545921


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.8143       2 -82.8143



 E-fermi :   6.1954     XC(G=0):  -9.6100     alpha+bet :-12.1854

 Fermi energy:         6.1954198989

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1297      1.00000
      2       5.9841      1.00000
      3       5.9841      1.00000
      4       5.9841      1.00000
      5       8.4986      0.00000
      6       8.4986      0.00000
      7       8.4986      0.00000
      8       9.5034      0.00000
      9      13.6873      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.6022      1.00000
      2       2.9297      1.00000
      3       5.3888      1.00000
      4       5.3888      1.00000
      5       8.1901      0.00000
      6       9.3124      0.00000
      7       9.3124      0.00000
      8      12.1264      0.00000
      9      12.9595      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.2050      1.00000
      2      -0.3979      1.00000
      3       4.8355      1.00000
      4       4.8355      1.00000
      5       7.5868      0.00000
      6       9.3212      0.00000
      7       9.3212      0.00000
      8      13.6353      0.00000
      9      14.9493      0.00000

 k-point     4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation
      1      -5.4210      1.00000
      2       3.3685      1.00000
      3       4.4493      1.00000
      4       4.4493      1.00000
      5       7.3377      0.00000
      6       9.7925      0.00000
      7      10.8839      0.00000
      8      10.8839      0.00000
      9      13.1639      0.00000

 k-point     5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation
      1      -4.2550      1.00000
      2       0.6194      1.00000
      3       3.2869      1.00000
      4       3.9341      1.00000
      5       7.6431      0.00000
      6       9.9786      0.00000
      7      10.9319      0.00000
      8      11.3980      0.00000
      9      16.1077      0.00000

 k-point     6 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation
      1      -3.3405      1.00000
      2      -0.8184      1.00000
      3       2.4562      1.00000
      4       4.2282      1.00000
      5       7.9357      0.00000
      6      10.5645      0.00000
      7      10.7369      0.00000
      8      13.5342      0.00000
      9      14.3746      0.00000

 k-point     7 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation
      1      -4.7532      1.00000
      2       1.4712      1.00000
      3       2.8794      1.00000
      4       5.1225      1.00000
      5       8.8395      0.00000
      6       9.9472      0.00000
      7      10.2567      0.00000
      8      11.7036      0.00000
      9      11.9968      0.00000

 k-point     8 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation
      1      -3.3648      1.00000
      2      -0.2341      1.00000
      3       3.2198      1.00000
      4       3.2198      1.00000
      5       6.4098      0.00000
      6       7.1276      0.00000
      7      14.5421      0.00000
      8      14.5421      0.00000
      9      16.8054      0.00000

 k-point     9 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation
      1      -2.1226      1.00000
      2      -1.5224      1.00000
      3       1.7787      1.00000
      4       3.3425      1.00000
      5       6.8572      0.00000
      6       9.0391      0.00000
      7      14.1150      0.00000
      8      14.6691      0.00000
      9      14.7958      0.00000

 k-point    10 :      -0.4000    0.4000    0.2000
  band No.  band energies     occupation
      1      -2.9085      1.00000
      2      -0.6227      1.00000
      3       1.8698      1.00000
      4       2.8872      1.00000
      5       9.3021      0.00000
      6       9.6342      0.00000
      7      10.4053      0.00000
      8      13.7644      0.00000
      9      14.4817      0.00000
 Fermi energy:         6.1954198989

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1302      1.00000
      2       5.9835      1.00000
      3       5.9835      1.00000
      4       5.9835      1.00000
      5       8.4981      0.00000
      6       8.4981      0.00000
      7       8.4981      0.00000
      8       9.5028      0.00000
      9      13.6708      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.6027      1.00000
      2       2.9292      1.00000
      3       5.3882      1.00000
      4       5.3882      1.00000
      5       8.1897      0.00000
      6       9.3119      0.00000
      7       9.3119      0.00000
      8      12.1260      0.00000
      9      12.9591      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.2055      1.00000
      2      -0.3984      1.00000
      3       4.8349      1.00000
      4       4.8349      1.00000
      5       7.5864      0.00000
      6       9.3208      0.00000
      7       9.3208      0.00000
      8      13.6357      0.00000
      9      14.9489      0.00000

 k-point     4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation
      1      -5.4215      1.00000
      2       3.3679      1.00000
      3       4.4487      1.00000
      4       4.4487      1.00000
      5       7.3374      0.00000
      6       9.7922      0.00000
      7      10.8834      0.00000
      8      10.8834      0.00000
      9      13.1634      0.00000

 k-point     5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation
      1      -4.2555      1.00000
      2       0.6189      1.00000
      3       3.2865      1.00000
      4       3.9335      1.00000
      5       7.6429      0.00000
      6       9.9783      0.00000
      7      10.9314      0.00000
      8      11.3975      0.00000
      9      16.1552      0.00000

 k-point     6 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation
      1      -3.3410      1.00000
      2      -0.8189      1.00000
      3       2.4557      1.00000
      4       4.2276      1.00000
      5       7.9355      0.00000
      6      10.5642      0.00000
      7      10.7365      0.00000
      8      13.5338      0.00000
      9      14.3862      0.00000

 k-point     7 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation
      1      -4.7538      1.00000
      2       1.4706      1.00000
      3       2.8790      1.00000
      4       5.1219      1.00000
      5       8.8390      0.00000
      6       9.9467      0.00000
      7      10.2564      0.00000
      8      11.7033      0.00000
      9      11.9965      0.00000

 k-point     8 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation
      1      -3.3654      1.00000
      2      -0.2346      1.00000
      3       3.2193      1.00000
      4       3.2193      1.00000
      5       6.4096      0.00000
      6       7.1274      0.00000
      7      14.5415      0.00000
      8      14.5415      0.00000
      9      16.8681      0.00000

 k-point     9 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation
      1      -2.1232      1.00000
      2      -1.5229      1.00000
      3       1.7783      1.00000
      4       3.3420      1.00000
      5       6.8571      0.00000
      6       9.0388      0.00000
      7      14.1145      0.00000
      8      14.6692      0.00000
      9      14.9278      0.00000

 k-point    10 :      -0.4000    0.4000    0.2000
  band No.  band energies     occupation
      1      -2.9090      1.00000
      2      -0.6233      1.00000
      3       1.8694      1.00000
      4       2.8868      1.00000
      5       9.3018      0.00000
      6       9.6340      0.00000
      7      10.4048      0.00000
      8      13.7640      0.00000
      9      14.4811      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

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 18.380  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.003   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   4.175  -0.000  -0.000  -0.006   0.000   0.000
  0.000  -0.000  -0.000   4.175  -0.000   0.000  -0.006   0.000
  0.000  -0.000  -0.000  -0.000   4.175   0.000   0.000  -0.006
 -0.000   0.000  -0.006   0.000   0.000   0.005  -0.000  -0.000
 -0.000   0.000   0.000  -0.006   0.000  -0.000   0.005  -0.000
 -0.000   0.000   0.000   0.000  -0.006  -0.000  -0.000   0.005
 pseudopotential strength for first ion, spin component:           2
 18.379  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.003   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   4.175  -0.000  -0.000  -0.006   0.000   0.000
  0.000  -0.000  -0.000   4.175  -0.000   0.000  -0.006   0.000
  0.000  -0.000  -0.000  -0.000   4.175   0.000   0.000  -0.006
 -0.000   0.000  -0.006   0.000   0.000   0.005  -0.000  -0.000
 -0.000   0.000   0.000  -0.006   0.000  -0.000   0.005  -0.000
 -0.000   0.000   0.000   0.000  -0.006  -0.000  -0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  1.473  -0.867  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.867   0.860  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   1.050  -0.000   0.000  -0.567   0.000  -0.000
  0.000   0.000  -0.000   1.050   0.000   0.000  -0.567   0.000
  0.000   0.000   0.000   0.000   1.050  -0.000   0.000  -0.567
  0.000   0.000  -0.567   0.000  -0.000   0.367  -0.000   0.000
  0.000   0.000   0.000  -0.567  -0.000  -0.000   0.367   0.000
  0.000  -0.000  -0.000   0.000  -0.567   0.000   0.000   0.367
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  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


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


    CHARGE:  cpu time    0.0139: real time    0.0134
    FORLOC:  cpu time    0.0013: real time    0.0013
    FORNL :  cpu time    0.0294: real time    0.0285
    STRESS:  cpu time    0.0872: real time    0.0843
    FORCOR:  cpu time    0.0477: real time    0.0461
    FORHAR:  cpu time    0.0066: real time    0.0064
    MIXING:  cpu time    0.0021: real time    0.0021
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.42052     3.42052     3.42052
  Ewald     -76.61114   -76.61114   -76.61114     0.00000    -0.00000     0.00000
  Hartree     4.85126     4.85126     4.85126     0.00000     0.00000     0.00000
  E(xc)     -25.67525   -25.67525   -25.67525    -0.00000    -0.00000    -0.00000
  Local     -28.89072   -28.89072   -28.89072     0.00002     0.00002     0.00002
  n-local    79.43038    79.95967    74.08026     2.63077    -1.05823     0.81556
  augment   -11.46300   -11.46300   -11.46300    -0.00002    -0.00002    -0.00002
  Kinetic    58.88526    57.15178    55.20509     3.76087    -0.96374     0.90937
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.53581     0.53581     0.53581    -0.00000    -0.00000     0.00000
  in kB      21.80723    21.80723    21.80723    -0.00000    -0.00000     0.00000
  external pressure =       21.81 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :       39.37
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.700000000  2.700000000    -0.185185185  0.185185185  0.185185185
     2.700000000  0.000000000  2.700000000     0.185185185 -0.185185185  0.185185185
     2.700000000  2.700000000  0.000000000     0.185185185  0.185185185 -0.185185185

  length of vectors
     3.818376618  3.818376618  3.818376618     0.320750150  0.320750150  0.320750150


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.558E-06 0.558E-06 0.541E-06   -.765E-15 0.155E-14 -.178E-13   -.551E-16 0.351E-16 -.320E-16   0.114E-08 0.114E-08 0.114E-08
   -.558E-06 -.558E-06 -.541E-06   0.952E-15 -.214E-14 0.175E-13   0.297E-16 -.396E-16 0.268E-16   -.114E-08 -.114E-08 -.114E-08
 -----------------------------------------------------------------------------------------------
   0.325E-13 0.337E-13 0.280E-13   0.187E-15 -.585E-15 -.332E-15   -.253E-16 -.451E-17 -.529E-17   0.274E-15 -.154E-15 0.211E-15


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.35000      1.35000      1.35000        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.57545921 eV

  energy  without entropy=      -10.57545921  energy(sigma->0) =      -10.57545921



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


    POTLOK:  cpu time    0.3317: real time    0.3206


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


 stress matrix after NEB project (eV)
      0.53581      0.00000      0.00000
     -0.00000      0.53581      0.00000
      0.00000     -0.00000      0.53581
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.928051    0.535811
     LOOP+:  cpu time    7.4394: real time    7.0521
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    40878. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        585. kBytes
   fftplans  :       2284. kBytes
   grid      :       5440. kBytes
   one-center:         12. kBytes
   wavefun   :       2557. kBytes



 General timing and accounting informations for this job:
 ========================================================

                  Total CPU time used (sec):        7.795
                            User time (sec):        7.763
                          System time (sec):        0.032
                         Elapsed time (sec):        7.702

                   Maximum memory used (kb):      100288.
                   Average memory used (kb):          N/A

                          Minor page faults:        19963
                          Major page faults:            2
                 Voluntary context switches:         1049
