 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 = 400.0
   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=    0.0012 (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  =  400.0 eV  29.40 Ry    5.42 a.u.   6.23  6.23  6.23*2*pi/ulx,y,z
   ENINI  =  400.0     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  :      400.00
  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:     725
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:     718
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:     721
 k-point   4 :   0.2000 0.2000 0.0000  plane waves:     701
 k-point   5 :   0.4000 0.2000 0.0000  plane waves:     718
 k-point   6 :  -0.4000 0.2000 0.0000  plane waves:     705
 k-point   7 :  -0.2000 0.2000 0.0000  plane waves:     728
 k-point   8 :   0.4000 0.4000 0.0000  plane waves:     717
 k-point   9 :  -0.4000 0.4000 0.0000  plane waves:     714
 k-point  10 :  -0.4000 0.4000 0.2000  plane waves:     708

 maximum and minimum number of plane-waves per node :       728      701

 maximum number of plane-waves:       728
 maximum index in each direction:
   IXMAX=    6   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    40367. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        489. kBytes
   fftplans  :       2284. kBytes
   grid      :       5440. kBytes
   one-center:         12. kBytes
   wavefun   :       2142. 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    0.0517: real time    0.0588
    SETDIJ:  cpu time    0.3273: real time    0.3097
     EDDAV:  cpu time    0.2028: real time    0.1903
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5820: real time    0.5590

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.4472414E+01  (-0.2934335E+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 =        -0.00212980
  eigenvalues    EBANDS =        18.24599465
  atomic energy  EATOM  =       205.99353584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.47241359 eV

  energy without entropy =        4.47454339  energy(sigma->0) =        4.47347849


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




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


     EDDAV:  cpu time    0.2248: real time    0.2108
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.2252: real time    0.2111

 eigenvalue-minimisations  :   558
 total energy-change (2. order) :-0.1447028E+02  (-0.1366083E+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 =         3.77425935
  atomic energy  EATOM  =       205.99353584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.99786894 eV

  energy without entropy =       -9.99719192  energy(sigma->0) =       -9.99753043


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




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


     EDDAV:  cpu time    0.2287: real time    0.2143
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.2290: real time    0.2147

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2965841E+00  (-0.2963741E+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 =         3.47767529
  atomic energy  EATOM  =       205.99353584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.29445301 eV

  energy without entropy =      -10.29377598  energy(sigma->0) =      -10.29411449


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




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


     EDDAV:  cpu time    0.2692: real time    0.2528
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2694: real time    0.2530

 eigenvalue-minimisations  :   588
 total energy-change (2. order) :-0.2162271E-02  (-0.2162180E-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 =         3.47551301
  atomic energy  EATOM  =       205.99353584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.29661528 eV

  energy without entropy =      -10.29593825  energy(sigma->0) =      -10.29627676


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




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


     EDDAV:  cpu time    0.2153: real time    0.2022
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0131: real time    0.0123
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2296: real time    0.2156

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3103349E-05  (-0.3103167E-05)
 number of electron       8.0000006 magnetization      -0.5061577
 augmentation part       -0.4684060 magnetization      -0.5527232

 Broyden mixing:
  rms(total) = 0.47058E+00    rms(broyden)= 0.47058E+00
  rms(prec ) = 0.94641E+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 =         3.47550991
  atomic energy  EATOM  =       205.99353584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.29661838 eV

  energy without entropy =      -10.29594135  energy(sigma->0) =      -10.29627987


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




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


    POTLOK:  cpu time    0.0531: real time    0.0502
    SETDIJ:  cpu time    0.3714: real time    0.3486
    EDDIAG:  cpu time    0.0504: real time    0.0475
  RMM-DIIS:  cpu time    0.1660: real time    0.1563
    ORTHCH:  cpu time    0.0027: real time    0.0025
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0147: real time    0.0138
    MIXING:  cpu time    0.0011: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.6600: real time    0.6204

 eigenvalue-minimisations  :   362
 total energy-change (2. order) :-0.3254791E+00  (-0.8099571E-02)
 number of electron       8.0000006 magnetization       0.4154564
 augmentation part       -0.4615365 magnetization       0.4168665

 Broyden mixing:
  rms(total) = 0.20589E+00    rms(broyden)= 0.20589E+00
  rms(prec ) = 0.52931E+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   =       -12.22894929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.14668225
  PAW double counting   =        69.50399471      -35.03265499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.70145766
  atomic energy  EATOM  =       205.99353584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.62209748 eV

  energy without entropy =      -10.62209747  energy(sigma->0) =      -10.62209747


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




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


    POTLOK:  cpu time    0.0646: real time    0.0606
    SETDIJ:  cpu time    0.3513: real time    0.3299
    EDDIAG:  cpu time    0.0495: real time    0.0466
  RMM-DIIS:  cpu time    0.1804: real time    0.1695
    ORTHCH:  cpu time    0.0026: real time    0.0024
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.0151: real time    0.0141
    MIXING:  cpu time    0.0013: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.6658: real time    0.6254

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.5912584E-01  (-0.5395653E-02)
 number of electron       8.0000006 magnetization       0.0019999
 augmentation part       -0.4573340 magnetization       0.0024938

 Broyden mixing:
  rms(total) = 0.11475E+00    rms(broyden)= 0.11475E+00
  rms(prec ) = 0.22748E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3917
  0.7727  2.0108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -13.59635812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.92441906
  PAW double counting   =        72.72371392      -38.33604068
  entropy T*S    EENTRO =        -0.00000043
  eigenvalues    EBANDS =         5.98939605
  atomic energy  EATOM  =       205.99353584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.56297164 eV

  energy without entropy =      -10.56297121  energy(sigma->0) =      -10.56297142


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




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


    POTLOK:  cpu time    0.0617: real time    0.0578
    SETDIJ:  cpu time    0.3410: real time    0.3196
    EDDIAG:  cpu time    0.0357: real time    0.0335
  RMM-DIIS:  cpu time    0.1414: real time    0.1331
    ORTHCH:  cpu time    0.0011: real time    0.0010
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0130: real time    0.0122
    MIXING:  cpu time    0.0012: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.5952: real time    0.5585

 eigenvalue-minimisations  :   382
 total energy-change (2. order) :-0.1269742E-01  (-0.2679640E-02)
 number of electron       8.0000006 magnetization      -0.0087395
 augmentation part       -0.4549856 magnetization      -0.0080652

 Broyden mixing:
  rms(total) = 0.23643E-01    rms(broyden)= 0.23643E-01
  rms(prec ) = 0.36162E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2778
  2.3809  0.8046  0.6480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.56351917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76831611
  PAW double counting   =        74.68721547      -40.35400889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.84222296
  atomic energy  EATOM  =       205.99353584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57566905 eV

  energy without entropy =      -10.57566905  energy(sigma->0) =      -10.57566905


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




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


    POTLOK:  cpu time    0.0531: real time    0.0501
    SETDIJ:  cpu time    0.3849: real time    0.3613
    EDDIAG:  cpu time    0.0470: real time    0.0440
  RMM-DIIS:  cpu time    0.1627: real time    0.1525
    ORTHCH:  cpu time    0.0011: real time    0.0010
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0171: real time    0.0161
    MIXING:  cpu time    0.0014: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6674: real time    0.6264

 eigenvalue-minimisations  :   407
 total energy-change (2. order) : 0.4877843E-03  (-0.2508066E-03)
 number of electron       8.0000006 magnetization       0.0070869
 augmentation part       -0.4556130 magnetization       0.0072498

 Broyden mixing:
  rms(total) = 0.92745E-02    rms(broyden)= 0.92745E-02
  rms(prec ) = 0.20751E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3490
  2.3468  1.6152  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   =       -14.54859182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76635398
  PAW double counting   =        74.48795384      -40.15108700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.82216101
  atomic energy  EATOM  =       205.99353584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57518127 eV

  energy without entropy =      -10.57518127  energy(sigma->0) =      -10.57518127


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




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


    POTLOK:  cpu time    0.0611: real time    0.0572
    SETDIJ:  cpu time    0.3872: real time    0.3633
    EDDIAG:  cpu time    0.0389: real time    0.0365
  RMM-DIIS:  cpu time    0.1593: real time    0.1493
    ORTHCH:  cpu time    0.0014: real time    0.0013
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0130: real time    0.0122
    MIXING:  cpu time    0.0015: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.6625: real time    0.6215

 eigenvalue-minimisations  :   403
 total energy-change (2. order) :-0.1083227E-03  (-0.5807644E-04)
 number of electron       8.0000006 magnetization      -0.0005669
 augmentation part       -0.4561236 magnetization      -0.0006046

 Broyden mixing:
  rms(total) = 0.26218E-02    rms(broyden)= 0.26218E-02
  rms(prec ) = 0.46962E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3837
  2.3354  2.3354  0.8584  0.7449  0.6446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.53571134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.75996771
  PAW double counting   =        74.12751002      -39.78230045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.79444321
  atomic energy  EATOM  =       205.99353584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57528959 eV

  energy without entropy =      -10.57528959  energy(sigma->0) =      -10.57528959


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




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


    POTLOK:  cpu time    0.0459: real time    0.0430
    SETDIJ:  cpu time    0.3838: real time    0.3622
    EDDIAG:  cpu time    0.0445: real time    0.0431
  RMM-DIIS:  cpu time    0.1371: real time    0.1325
    ORTHCH:  cpu time    0.0011: real time    0.0010
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0128: real time    0.0124
    MIXING:  cpu time    0.0014: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6267: real time    0.5956

 eigenvalue-minimisations  :   409
 total energy-change (2. order) :-0.5044309E-04  (-0.2098013E-04)
 number of electron       8.0000006 magnetization      -0.0015432
 augmentation part       -0.4561404 magnetization      -0.0014611

 Broyden mixing:
  rms(total) = 0.13387E-02    rms(broyden)= 0.13387E-02
  rms(prec ) = 0.22412E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3720
  2.6050  2.3833  1.0980  0.6352  0.7255  0.7851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.55199049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.75719011
  PAW double counting   =        74.13973616      -39.79504012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.80840784
  atomic energy  EATOM  =       205.99353584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57534003 eV

  energy without entropy =      -10.57534003  energy(sigma->0) =      -10.57534003


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




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


    POTLOK:  cpu time    0.0431: real time    0.0417
    SETDIJ:  cpu time    0.3826: real time    0.3702
    EDDIAG:  cpu time    0.0390: real time    0.0377
  RMM-DIIS:  cpu time    0.1654: real time    0.1599
    ORTHCH:  cpu time    0.0015: real time    0.0015
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0154: real time    0.0148
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6486: real time    0.6273

 eigenvalue-minimisations  :   435
 total energy-change (2. order) :-0.2731351E-05  (-0.3575006E-05)
 number of electron       8.0000006 magnetization      -0.0006723
 augmentation part       -0.4562055 magnetization      -0.0006480

 Broyden mixing:
  rms(total) = 0.65815E-03    rms(broyden)= 0.65815E-03
  rms(prec ) = 0.11646E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3148
  2.6327  2.4402  1.2318  0.8368  0.6331  0.7213  0.7077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.55277658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.75729999
  PAW double counting   =        74.13497266      -39.79032969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.80935415
  atomic energy  EATOM  =       205.99353584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57534277 eV

  energy without entropy =      -10.57534277  energy(sigma->0) =      -10.57534277


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




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


    POTLOK:  cpu time    0.0619: real time    0.0599
    SETDIJ:  cpu time    0.3290: real time    0.3180
    EDDIAG:  cpu time    0.0344: real time    0.0332
  RMM-DIIS:  cpu time    0.1468: real time    0.1421
    ORTHCH:  cpu time    0.0012: real time    0.0012
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5734: real time    0.5545

 eigenvalue-minimisations  :   381
 total energy-change (2. order) :-0.1534856E-05  (-0.8541918E-06)
 number of electron       8.0000006 magnetization      -0.0006723
 augmentation part       -0.4562055 magnetization      -0.0006480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.55332658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.75751698
  PAW double counting   =        74.13353372      -39.78899382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.81022268
  atomic energy  EATOM  =       205.99353584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57534430 eV

  energy without entropy =      -10.57534430  energy(sigma->0) =      -10.57534430


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.8141       2 -82.8141



 E-fermi :   6.1977     XC(G=0):  -9.6100     alpha+bet :-12.1854

 Fermi energy:         6.1977309260

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1297      1.00000
      2       5.9842      1.00000
      3       5.9842      1.00000
      4       5.9842      1.00000
      5       8.4989      0.00000
      6       8.4989      0.00000
      7       8.4989      0.00000
      8       9.5033      0.00000
      9      13.6728      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       5.3889      1.00000
      4       5.3889      1.00000
      5       8.1903      0.00000
      6       9.3128      0.00000
      7       9.3128      0.00000
      8      12.1265      0.00000
      9      12.9610      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.2050      1.00000
      2      -0.3980      1.00000
      3       4.8355      1.00000
      4       4.8355      1.00000
      5       7.5871      0.00000
      6       9.3218      0.00000
      7       9.3218      0.00000
      8      13.6356      0.00000
      9      14.9507      0.00000

 k-point     4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation
      1      -5.4210      1.00000
      2       3.3686      1.00000
      3       4.4494      1.00000
      4       4.4494      1.00000
      5       7.3380      0.00000
      6       9.7931      0.00000
      7      10.8846      0.00000
      8      10.8846      0.00000
      9      13.1644      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       3.2870      1.00000
      4       3.9341      1.00000
      5       7.6435      0.00000
      6       9.9791      0.00000
      7      10.9322      0.00000
      8      11.3988      0.00000
      9      16.2025      0.00000

 k-point     6 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation
      1      -3.3405      1.00000
      2      -0.8185      1.00000
      3       2.4562      1.00000
      4       4.2282      1.00000
      5       7.9362      0.00000
      6      10.5650      0.00000
      7      10.7378      0.00000
      8      13.5348      0.00000
      9      14.3709      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       5.1226      1.00000
      5       8.8398      0.00000
      6       9.9476      0.00000
      7      10.2571      0.00000
      8      11.7040      0.00000
      9      11.9977      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       6.4101      0.00000
      6       7.1280      0.00000
      7      14.5427      0.00000
      8      14.5427      0.00000
      9      16.8947      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       1.7786      1.00000
      4       3.3425      1.00000
      5       6.8576      0.00000
      6       9.0395      0.00000
      7      14.1159      0.00000
      8      14.6797      0.00000
      9      14.9629      0.00000

 k-point    10 :      -0.4000    0.4000    0.2000
  band No.  band energies     occupation
      1      -2.9084      1.00000
      2      -0.6227      1.00000
      3       1.8698      1.00000
      4       2.8872      1.00000
      5       9.3026      0.00000
      6       9.6349      0.00000
      7      10.4058      0.00000
      8      13.7651      0.00000
      9      14.4824      0.00000
 Fermi energy:         6.1977309260

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1302      1.00000
      2       5.9836      1.00000
      3       5.9836      1.00000
      4       5.9836      1.00000
      5       8.4984      0.00000
      6       8.4984      0.00000
      7       8.4984      0.00000
      8       9.5027      0.00000
      9      13.6724      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       5.3883      1.00000
      4       5.3883      1.00000
      5       8.1899      0.00000
      6       9.3123      0.00000
      7       9.3123      0.00000
      8      12.1260      0.00000
      9      12.9607      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       7.5867      0.00000
      6       9.3214      0.00000
      7       9.3214      0.00000
      8      13.6360      0.00000
      9      14.9500      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       4.4488      1.00000
      4       4.4488      1.00000
      5       7.3378      0.00000
      6       9.7929      0.00000
      7      10.8841      0.00000
      8      10.8841      0.00000
      9      13.1639      0.00000

 k-point     5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation
      1      -4.2555      1.00000
      2       0.6188      1.00000
      3       3.2865      1.00000
      4       3.9335      1.00000
      5       7.6433      0.00000
      6       9.9788      0.00000
      7      10.9317      0.00000
      8      11.3983      0.00000
      9      16.3835      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       4.2277      1.00000
      5       7.9360      0.00000
      6      10.5646      0.00000
      7      10.7373      0.00000
      8      13.5345      0.00000
      9      14.3869      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       5.1220      1.00000
      5       8.8393      0.00000
      6       9.9471      0.00000
      7      10.2568      0.00000
      8      11.7037      0.00000
      9      11.9974      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       6.4100      0.00000
      6       7.1279      0.00000
      7      14.5422      0.00000
      8      14.5422      0.00000
      9      16.8051      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       6.8575      0.00000
      6       9.0393      0.00000
      7      14.1151      0.00000
      8      14.6696      0.00000
      9      14.7904      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       9.3023      0.00000
      6       9.6347      0.00000
      7      10.4054      0.00000
      8      13.7648      0.00000
      9      14.4819      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  -0.866   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.866   0.858   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    0.0125: real time    0.0121
    FORLOC:  cpu time    0.0010: real time    0.0010
    FORNL :  cpu time    0.0241: real time    0.0233
    STRESS:  cpu time    0.1050: real time    0.1015
    FORCOR:  cpu time    0.0657: real time    0.0636
    FORHAR:  cpu time    0.0051: real time    0.0049
    MIXING:  cpu time    0.0015: real time    0.0014
    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     4.85122     4.85122     4.85122     0.00000     0.00000     0.00000
  E(xc)     -25.67521   -25.67521   -25.67521    -0.00000    -0.00000    -0.00000
  Local     -28.89472   -28.89472   -28.89472     0.00002     0.00002     0.00002
  n-local    79.43485    79.96404    74.08387     2.63130    -1.05848     0.81570
  augment   -11.46364   -11.46364   -11.46364    -0.00002    -0.00002    -0.00002
  Kinetic    58.88394    57.15047    55.20402     3.76065    -0.96360     0.90920
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.53409     0.53409     0.53409     0.00000     0.00000    -0.00000
  in kB      21.73724    21.73724    21.73724     0.00000     0.00000    -0.00000
  external pressure =       21.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  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
 -----------------------------------------------------------------------------------------------
   0.577E-06 0.577E-06 0.560E-06   -.765E-15 0.155E-14 -.178E-13   0.691E-16 0.125E-15 0.536E-16   0.977E-09 0.977E-09 0.977E-09
   -.577E-06 -.577E-06 -.560E-06   0.952E-15 -.214E-14 0.175E-13   -.667E-16 -.136E-15 -.557E-16   -.977E-09 -.977E-09 -.977E-09
 -----------------------------------------------------------------------------------------------
   0.192E-13 0.178E-13 0.233E-13   0.187E-15 -.585E-15 -.332E-15   0.243E-17 -.114E-16 -.217E-17   0.112E-14 0.445E-15 -.101E-14


 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  =       -10.57534430 eV

  energy  without entropy=      -10.57534430  energy(sigma->0) =      -10.57534430



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


    POTLOK:  cpu time    0.3420: real time    0.3313


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


 stress matrix after NEB project (eV)
      0.53409      0.00000     -0.00000
      0.00000      0.53409      0.00000
      0.00000      0.00000      0.53409
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.925072    0.534091
     LOOP+:  cpu time    7.5416: real time    7.1605
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    40367. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        489. kBytes
   fftplans  :       2284. kBytes
   grid      :       5440. kBytes
   one-center:         12. kBytes
   wavefun   :       2142. kBytes



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

                  Total CPU time used (sec):        7.855
                            User time (sec):        7.770
                          System time (sec):        0.085
                         Elapsed time (sec):        7.753

                   Maximum memory used (kb):      100248.
                   Average memory used (kb):          N/A

                          Minor page faults:         8625
                          Major page faults:            5
                 Voluntary context switches:          980
