 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 = 300.0
   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=    0.0021 (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 =   4096
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3678
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   16
   dimension x,y,z NGXF=    32 NGYF=   32 NGZF=   32
   support grid    NGXF=    32 NGYF=   32 NGZF=   32
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of   6.97,  6.97,  6.97 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  13.93, 13.93, 13.93 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  =  300.0 eV  22.05 Ry    4.70 a.u.   5.39  5.39  5.39*2*pi/ulx,y,z
   ENINI  =  300.0     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  :      300.00
  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:     459
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:     483
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:     471
 k-point   4 :   0.2000 0.2000 0.0000  plane waves:     472
 k-point   5 :   0.4000 0.2000 0.0000  plane waves:     463
 k-point   6 :  -0.4000 0.2000 0.0000  plane waves:     456
 k-point   7 :  -0.2000 0.2000 0.0000  plane waves:     475
 k-point   8 :   0.4000 0.4000 0.0000  plane waves:     460
 k-point   9 :  -0.4000 0.4000 0.0000  plane waves:     468
 k-point  10 :  -0.4000 0.4000 0.2000  plane waves:     459

 maximum and minimum number of plane-waves per node :       483      456

 maximum number of plane-waves:       483
 maximum index in each direction:
   IXMAX=    5   IYMAX=    5   IZMAX=    5
   IXMIN=   -5   IYMIN=   -5   IZMIN=   -5


 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    35766. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        324. kBytes
   fftplans  :       1184. kBytes
   grid      :       2809. kBytes
   one-center:         12. kBytes
   wavefun   :       1437. kBytes

     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ = 11
  (NGX  = 32   NGY  = 32   NGZ  = 32)
  gives a total of   1331 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         3367 (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    0.0006: real time    0.0006


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


    POTLOK:  cpu time    0.0231: real time    0.0223
    SETDIJ:  cpu time    0.3777: real time    0.3654
     EDDAV:  cpu time    0.0648: real time    0.0628
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.4658: real time    0.4507

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.1754249E+01  (-0.2356204E+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  =       -17.18348781
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00192473
  eigenvalues    EBANDS =        15.52941106
  atomic energy  EATOM  =       205.99172925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.75424881 eV

  energy without entropy =        1.75617354  energy(sigma->0) =        1.75521117


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




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


     EDDAV:  cpu time    0.0849: real time    0.0820
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0851: real time    0.0823

 eigenvalue-minimisations  :   539
 total energy-change (2. order) :-0.1182444E+02  (-0.1137909E+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  =       -17.18348781
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00067703
  eigenvalues    EBANDS =         3.70372221
  atomic energy  EATOM  =       205.99172925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.07019233 eV

  energy without entropy =      -10.06951531  energy(sigma->0) =      -10.06985382


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




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


     EDDAV:  cpu time    0.0742: real time    0.0711
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0744: real time    0.0713

 eigenvalue-minimisations  :   442
 total energy-change (2. order) :-0.2192169E+00  (-0.2190299E+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  =       -17.18348781
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00067703
  eigenvalues    EBANDS =         3.48450527
  atomic energy  EATOM  =       205.99172925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.28940927 eV

  energy without entropy =      -10.28873224  energy(sigma->0) =      -10.28907076


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




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


     EDDAV:  cpu time    0.1017: real time    0.1013
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1020: real time    0.1016

 eigenvalue-minimisations  :   547
 total energy-change (2. order) :-0.1200045E-02  (-0.1199944E-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  =       -17.18348781
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00067703
  eigenvalues    EBANDS =         3.48330523
  atomic energy  EATOM  =       205.99172925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.29060932 eV

  energy without entropy =      -10.28993229  energy(sigma->0) =      -10.29027080


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




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


     EDDAV:  cpu time    0.0811: real time    0.0761
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0051: real time    0.0048
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0870: real time    0.0816

 eigenvalue-minimisations  :   467
 total energy-change (2. order) :-0.1467305E-05  (-0.1466717E-05)
 number of electron       7.9999993 magnetization      -0.5061577
 augmentation part       -0.4680919 magnetization      -0.5527070

 Broyden mixing:
  rms(total) = 0.47030E+00    rms(broyden)= 0.47029E+00
  rms(prec ) = 0.94544E+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  =       -17.18348781
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00067703
  eigenvalues    EBANDS =         3.48330376
  atomic energy  EATOM  =       205.99172925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.29061078 eV

  energy without entropy =      -10.28993376  energy(sigma->0) =      -10.29027227


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




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


    POTLOK:  cpu time    0.0220: real time    0.0206
    SETDIJ:  cpu time    0.3577: real time    0.3356
    EDDIAG:  cpu time    0.0119: real time    0.0111
  RMM-DIIS:  cpu time    0.0423: real time    0.0396
    ORTHCH:  cpu time    0.0010: real time    0.0009
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0057: real time    0.0053
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4413: real time    0.4140

 eigenvalue-minimisations  :   367
 total energy-change (2. order) :-0.3257655E+00  (-0.8026222E-02)
 number of electron       7.9999993 magnetization       0.4149032
 augmentation part       -0.4612283 magnetization       0.4163484

 Broyden mixing:
  rms(total) = 0.20565E+00    rms(broyden)= 0.20565E+00
  rms(prec ) = 0.52872E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8201
  0.8201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -12.22741660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.14590651
  PAW double counting   =        69.56633398      -35.09566488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.70734764
  atomic energy  EATOM  =       205.99172925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61637628 eV

  energy without entropy =      -10.61637628  energy(sigma->0) =      -10.61637628


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




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


    POTLOK:  cpu time    0.0302: real time    0.0283
    SETDIJ:  cpu time    0.4096: real time    0.3840
    EDDIAG:  cpu time    0.0182: real time    0.0171
  RMM-DIIS:  cpu time    0.0753: real time    0.0716
    ORTHCH:  cpu time    0.0007: real time    0.0007
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0051: real time    0.0049
    MIXING:  cpu time    0.0007: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5400: real time    0.5073

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.5898809E-01  (-0.5327839E-02)
 number of electron       7.9999994 magnetization       0.0019370
 augmentation part       -0.4570310 magnetization       0.0024429

 Broyden mixing:
  rms(total) = 0.11464E+00    rms(broyden)= 0.11464E+00
  rms(prec ) = 0.22752E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3922
  0.7728  2.0115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -13.59245383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.92361963
  PAW double counting   =        72.84445649      -38.45807767
  entropy T*S    EENTRO =        -0.00000041
  eigenvalues    EBANDS =         5.99337678
  atomic energy  EATOM  =       205.99172925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.55738818 eV

  energy without entropy =      -10.55738777  energy(sigma->0) =      -10.55738798


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




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


    POTLOK:  cpu time    0.0316: real time    0.0297
    SETDIJ:  cpu time    0.3412: real time    0.3206
    EDDIAG:  cpu time    0.0118: real time    0.0111
  RMM-DIIS:  cpu time    0.0502: real time    0.0471
    ORTHCH:  cpu time    0.0007: real time    0.0007
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0066: real time    0.0062
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.4434: real time    0.4164

 eigenvalue-minimisations  :   381
 total energy-change (2. order) :-0.1262358E-01  (-0.2671062E-02)
 number of electron       7.9999994 magnetization      -0.0087389
 augmentation part       -0.4546840 magnetization      -0.0080592

 Broyden mixing:
  rms(total) = 0.23594E-01    rms(broyden)= 0.23593E-01
  rms(prec ) = 0.36096E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2781
  2.3814  0.8047  0.6481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.56043159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76712959
  PAW double counting   =        74.85683579      -40.52550671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.84729024
  atomic energy  EATOM  =       205.99172925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57001177 eV

  energy without entropy =      -10.57001177  energy(sigma->0) =      -10.57001177


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




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


    POTLOK:  cpu time    0.0218: real time    0.0204
    SETDIJ:  cpu time    0.3560: real time    0.3338
    EDDIAG:  cpu time    0.0131: real time    0.0123
  RMM-DIIS:  cpu time    0.0490: real time    0.0459
    ORTHCH:  cpu time    0.0008: real time    0.0007
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0049: real time    0.0046
    MIXING:  cpu time    0.0007: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4463: real time    0.4184

 eigenvalue-minimisations  :   409
 total energy-change (2. order) : 0.4876049E-03  (-0.2413601E-03)
 number of electron       7.9999994 magnetization       0.0071148
 augmentation part       -0.4553110 magnetization       0.0072748

 Broyden mixing:
  rms(total) = 0.92508E-02    rms(broyden)= 0.92508E-02
  rms(prec ) = 0.20714E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3495
  2.3478  1.6160  0.7906  0.6436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.54523488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76521443
  PAW double counting   =        74.65926445      -40.32428857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.82701917
  atomic energy  EATOM  =       205.99172925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.56952416 eV

  energy without entropy =      -10.56952416  energy(sigma->0) =      -10.56952416


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




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


    POTLOK:  cpu time    0.0204: real time    0.0191
    SETDIJ:  cpu time    0.3429: real time    0.3214
    EDDIAG:  cpu time    0.0129: real time    0.0121
  RMM-DIIS:  cpu time    0.0469: real time    0.0439
    ORTHCH:  cpu time    0.0009: real time    0.0008
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0053: real time    0.0050
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.4302: real time    0.4032

 eigenvalue-minimisations  :   409
 total energy-change (2. order) :-0.1053590E-03  (-0.5443226E-04)
 number of electron       7.9999994 magnetization      -0.0005791
 augmentation part       -0.4558143 magnetization      -0.0006169

 Broyden mixing:
  rms(total) = 0.26050E-02    rms(broyden)= 0.26050E-02
  rms(prec ) = 0.46756E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3840
  2.3346  2.3346  0.8601  0.7461  0.6445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.53236172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.75879902
  PAW double counting   =        74.30338874      -39.96010757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.79931996
  atomic energy  EATOM  =       205.99172925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.56962952 eV

  energy without entropy =      -10.56962952  energy(sigma->0) =      -10.56962952


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




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


    POTLOK:  cpu time    0.0318: real time    0.0298
    SETDIJ:  cpu time    0.4170: real time    0.3909
    EDDIAG:  cpu time    0.0171: real time    0.0160
  RMM-DIIS:  cpu time    0.0639: real time    0.0599
    ORTHCH:  cpu time    0.0015: real time    0.0014
       DOS:  cpu time    0.0004: real time    0.0003
    CHARGE:  cpu time    0.0086: real time    0.0081
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5409: real time    0.5070

 eigenvalue-minimisations  :   411
 total energy-change (2. order) :-0.4828249E-04  (-0.1969069E-04)
 number of electron       7.9999994 magnetization      -0.0015461
 augmentation part       -0.4558311 magnetization      -0.0014673

 Broyden mixing:
  rms(total) = 0.13267E-02    rms(broyden)= 0.13267E-02
  rms(prec ) = 0.22280E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3714
  2.6099  2.3764  1.0963  0.6354  0.7251  0.7851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.54885258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.75599495
  PAW double counting   =        74.31756377      -39.97482070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.81349655
  atomic energy  EATOM  =       205.99172925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.56967781 eV

  energy without entropy =      -10.56967781  energy(sigma->0) =      -10.56967781


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




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


    POTLOK:  cpu time    0.0257: real time    0.0240
    SETDIJ:  cpu time    0.3440: real time    0.3224
    EDDIAG:  cpu time    0.0132: real time    0.0124
  RMM-DIIS:  cpu time    0.0513: real time    0.0481
    ORTHCH:  cpu time    0.0008: real time    0.0007
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0057: real time    0.0053
    MIXING:  cpu time    0.0009: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.4416: real time    0.4140

 eigenvalue-minimisations  :   430
 total energy-change (2. order) :-0.2190533E-05  (-0.3138235E-05)
 number of electron       7.9999994 magnetization      -0.0006468
 augmentation part       -0.4558906 magnetization      -0.0006226

 Broyden mixing:
  rms(total) = 0.65294E-03    rms(broyden)= 0.65294E-03
  rms(prec ) = 0.11595E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3142
  2.6363  2.4334  1.2257  0.8394  0.6331  0.7307  0.7007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.54972728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.75610061
  PAW double counting   =        74.31345478      -39.97076878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.81453180
  atomic energy  EATOM  =       205.99172925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.56968000 eV

  energy without entropy =      -10.56968000  energy(sigma->0) =      -10.56968000


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




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


    POTLOK:  cpu time    0.0275: real time    0.0258
    SETDIJ:  cpu time    0.3860: real time    0.3618
    EDDIAG:  cpu time    0.0129: real time    0.0121
  RMM-DIIS:  cpu time    0.0502: real time    0.0470
    ORTHCH:  cpu time    0.0007: real time    0.0007
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4775: real time    0.4476

 eigenvalue-minimisations  :   382
 total energy-change (2. order) :-0.1442298E-05  (-0.7437016E-06)
 number of electron       7.9999994 magnetization      -0.0006468
 augmentation part       -0.4558906 magnetization      -0.0006226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.55019554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.75633278
  PAW double counting   =        74.31202825      -39.96943593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.81532446
  atomic energy  EATOM  =       205.99172925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.56968144 eV

  energy without entropy =      -10.56968144  energy(sigma->0) =      -10.56968144


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.8156       2 -82.8156



 E-fermi :   6.1967     XC(G=0):  -9.6102     alpha+bet :-12.1854

 Fermi energy:         6.1967154459

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1298      1.00000
      2       5.9873      1.00000
      3       5.9873      1.00000
      4       5.9873      1.00000
      5       8.5038      0.00000
      6       8.5038      0.00000
      7       8.5038      0.00000
      8       9.5036      0.00000
      9      13.6997      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.6022      1.00000
      2       2.9306      1.00000
      3       5.3905      1.00000
      4       5.3905      1.00000
      5       8.1936      0.00000
      6       9.3175      0.00000
      7       9.3175      0.00000
      8      12.1286      0.00000
      9      12.9757      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.2049      1.00000
      2      -0.3976      1.00000
      3       4.8367      1.00000
      4       4.8367      1.00000
      5       7.5903      0.00000
      6       9.3282      0.00000
      7       9.3283      0.00000
      8      13.6383      0.00000
      9      14.9740      0.00000

 k-point     4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation
      1      -5.4211      1.00000
      2       3.3699      1.00000
      3       4.4507      1.00000
      4       4.4507      1.00000
      5       7.3421      0.00000
      6       9.7998      0.00000
      7      10.8913      0.00000
      8      10.8914      0.00000
      9      13.1707      0.00000

 k-point     5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation
      1      -4.2549      1.00000
      2       0.6199      1.00000
      3       3.2881      1.00000
      4       3.9351      1.00000
      5       7.6483      0.00000
      6       9.9862      0.00000
      7      10.9386      0.00000
      8      11.4086      0.00000
      9      16.1541      0.00000

 k-point     6 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation
      1      -3.3403      1.00000
      2      -0.8182      1.00000
      3       2.4570      1.00000
      4       4.2294      1.00000
      5       7.9413      0.00000
      6      10.5726      0.00000
      7      10.7476      0.00000
      8      13.5471      0.00000
      9      14.4122      0.00000

 k-point     7 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation
      1      -4.7532      1.00000
      2       1.4718      1.00000
      3       2.8802      1.00000
      4       5.1242      1.00000
      5       8.8445      0.00000
      6       9.9523      0.00000
      7      10.2646      0.00000
      8      11.7085      0.00000
      9      12.0117      0.00000

 k-point     8 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation
      1      -3.3647      1.00000
      2      -0.2337      1.00000
      3       3.2202      1.00000
      4       3.2202      1.00000
      5       6.4138      0.00000
      6       7.1320      0.00000
      7      14.5582      0.00000
      8      14.5582      0.00000
      9      17.3575      0.00000

 k-point     9 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation
      1      -2.1225      1.00000
      2      -1.5222      1.00000
      3       1.7792      1.00000
      4       3.3430      1.00000
      5       6.8621      0.00000
      6       9.0443      0.00000
      7      14.1263      0.00000
      8      14.6952      0.00000
      9      14.9388      0.00000

 k-point    10 :      -0.4000    0.4000    0.2000
  band No.  band energies     occupation
      1      -2.9083      1.00000
      2      -0.6224      1.00000
      3       1.8704      1.00000
      4       2.8880      1.00000
      5       9.3087      0.00000
      6       9.6421      0.00000
      7      10.4125      0.00000
      8      13.7790      0.00000
      9      14.4971      0.00000
 Fermi energy:         6.1967154459

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1303      1.00000
      2       5.9867      1.00000
      3       5.9868      1.00000
      4       5.9868      1.00000
      5       8.5033      0.00000
      6       8.5033      0.00000
      7       8.5033      0.00000
      8       9.5030      0.00000
      9      13.7019      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.6027      1.00000
      2       2.9300      1.00000
      3       5.3899      1.00000
      4       5.3900      1.00000
      5       8.1932      0.00000
      6       9.3170      0.00000
      7       9.3170      0.00000
      8      12.1282      0.00000
      9      12.9754      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.2054      1.00000
      2      -0.3981      1.00000
      3       4.8361      1.00000
      4       4.8361      1.00000
      5       7.5900      0.00000
      6       9.3278      0.00000
      7       9.3279      0.00000
      8      13.6387      0.00000
      9      14.9737      0.00000

 k-point     4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation
      1      -5.4215      1.00000
      2       3.3693      1.00000
      3       4.4502      1.00000
      4       4.4502      1.00000
      5       7.3418      0.00000
      6       9.7996      0.00000
      7      10.8908      0.00000
      8      10.8908      0.00000
      9      13.1702      0.00000

 k-point     5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation
      1      -4.2554      1.00000
      2       0.6194      1.00000
      3       3.2877      1.00000
      4       3.9346      1.00000
      5       7.6481      0.00000
      6       9.9859      0.00000
      7      10.9382      0.00000
      8      11.4081      0.00000
      9      16.1441      0.00000

 k-point     6 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation
      1      -3.3408      1.00000
      2      -0.8186      1.00000
      3       2.4565      1.00000
      4       4.2289      1.00000
      5       7.9411      0.00000
      6      10.5723      0.00000
      7      10.7472      0.00000
      8      13.5467      0.00000
      9      14.3745      0.00000

 k-point     7 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation
      1      -4.7537      1.00000
      2       1.4713      1.00000
      3       2.8798      1.00000
      4       5.1237      1.00000
      5       8.8441      0.00000
      6       9.9518      0.00000
      7      10.2643      0.00000
      8      11.7082      0.00000
      9      12.0114      0.00000

 k-point     8 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation
      1      -3.3652      1.00000
      2      -0.2343      1.00000
      3       3.2197      1.00000
      4       3.2197      1.00000
      5       6.4137      0.00000
      6       7.1319      0.00000
      7      14.5577      0.00000
      8      14.5577      0.00000
      9      16.8321      0.00000

 k-point     9 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation
      1      -2.1231      1.00000
      2      -1.5227      1.00000
      3       1.7788      1.00000
      4       3.3425      1.00000
      5       6.8619      0.00000
      6       9.0440      0.00000
      7      14.1258      0.00000
      8      14.6887      0.00000
      9      14.8014      0.00000

 k-point    10 :      -0.4000    0.4000    0.2000
  band No.  band energies     occupation
      1      -2.9088      1.00000
      2      -0.6230      1.00000
      3       1.8700      1.00000
      4       2.8875      1.00000
      5       9.3084      0.00000
      6       9.6420      0.00000
      7      10.4120      0.00000
      8      13.7786      0.00000
      9      14.4966      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
 18.380  -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
 total augmentation occupancy for first ion, spin component:           1
  1.473  -0.881  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.881   0.877  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   1.049  -0.000   0.000  -0.590   0.000  -0.000
  0.000   0.000  -0.000   1.049   0.000   0.000  -0.590  -0.000
  0.000  -0.000   0.000   0.000   1.049  -0.000   0.000  -0.590
  0.000   0.000  -0.590   0.000  -0.000   0.396   0.000  -0.000
  0.000   0.000   0.000  -0.590   0.000  -0.000   0.396   0.000
  0.000   0.000  -0.000   0.000  -0.590   0.000   0.000   0.396
 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   0.002   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time    0.0062: real time    0.0058
    FORLOC:  cpu time    0.0008: real time    0.0007
    FORNL :  cpu time    0.0237: real time    0.0222
    STRESS:  cpu time    0.0380: real time    0.0356
    FORCOR:  cpu time    0.0263: real time    0.0246
    FORHAR:  cpu time    0.0035: real time    0.0033
    MIXING:  cpu time    0.0014: real time    0.0013
    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     4.85021     4.85021     4.85021    -0.00000    -0.00000    -0.00000
  E(xc)     -25.68096   -25.68096   -25.68096     0.00001     0.00001     0.00001
  Local     -28.92987   -28.92987   -28.92987     0.00005     0.00005     0.00005
  n-local    79.46685    79.99797    74.11109     2.63201    -1.05830     0.81607
  augment   -11.45558   -11.45558   -11.45558    -0.00004    -0.00004    -0.00004
  Kinetic    58.86189    57.12947    55.18148     3.76076    -0.96435     0.90971
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.50944     0.50944     0.50944    -0.00000    -0.00000     0.00000
  in kB      20.73410    20.73410    20.73410    -0.00000    -0.00000     0.00000
  external pressure =       20.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      300.00
  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
 -----------------------------------------------------------------------------------------------
   0.963E-06 0.963E-06 0.190E-05   -.765E-15 0.155E-14 -.178E-13   0.428E-16 -.127E-16 -.254E-16   -.124E-07 -.124E-07 -.124E-07
   -.963E-06 -.963E-06 -.190E-05   0.952E-15 -.214E-14 0.175E-13   -.428E-16 0.336E-16 0.219E-16   0.124E-07 0.124E-07 0.124E-07
 -----------------------------------------------------------------------------------------------
   0.256E-13 0.200E-13 0.231E-13   0.187E-15 -.585E-15 -.332E-15   -.156E-22 0.208E-16 -.356E-17   -.626E-15 0.586E-15 -.173E-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  =       -10.56968144 eV

  energy  without entropy=      -10.56968144  energy(sigma->0) =      -10.56968144



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


    POTLOK:  cpu time    0.3676: real time    0.3445


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


 stress matrix after NEB project (eV)
      0.50944     -0.00000      0.00000
     -0.00000      0.50944      0.00000
     -0.00000     -0.00000      0.50944
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.882382    0.509443
     LOOP+:  cpu time    5.4065: real time    5.0941
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    35766. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        324. kBytes
   fftplans  :       1184. kBytes
   grid      :       2809. kBytes
   one-center:         12. kBytes
   wavefun   :       1437. kBytes



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

                  Total CPU time used (sec):        5.701
                            User time (sec):        5.616
                          System time (sec):        0.085
                         Elapsed time (sec):        5.638

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

                          Minor page faults:         5412
                          Major page faults:            2
                 Voluntary context switches:         1034
