 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 = 350.0
   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=    0.0013 (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 =   5832
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   5152
   dimension x,y,z NGX =    18 NGY =   18 NGZ =   18
   dimension x,y,z NGXF=    36 NGYF=   36 NGZF=   36
   support grid    NGXF=    36 NGYF=   36 NGZF=   36
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of   7.84,  7.84,  7.84 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  15.67, 15.67, 15.67 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  =  350.0 eV  25.72 Ry    5.07 a.u.   5.82  5.82  5.82*2*pi/ulx,y,z
   ENINI  =  350.0     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  :      350.00
  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:     561
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:     582
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:     589
 k-point   4 :   0.2000 0.2000 0.0000  plane waves:     576
 k-point   5 :   0.4000 0.2000 0.0000  plane waves:     594
 k-point   6 :  -0.4000 0.2000 0.0000  plane waves:     576
 k-point   7 :  -0.2000 0.2000 0.0000  plane waves:     592
 k-point   8 :   0.4000 0.4000 0.0000  plane waves:     600
 k-point   9 :  -0.4000 0.4000 0.0000  plane waves:     586
 k-point  10 :  -0.4000 0.4000 0.2000  plane waves:     575

 maximum and minimum number of plane-waves per node :       600      561

 maximum number of plane-waves:       600
 maximum index in each direction:
   IXMAX=    6   IYMAX=    5   IZMAX=    5
   IXMIN=   -6   IYMIN=   -6   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    37846. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        403. kBytes
   fftplans  :       1676. kBytes
   grid      :       3981. kBytes
   one-center:         12. kBytes
   wavefun   :       1774. kBytes

     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ = 11
  (NGX  = 36   NGY  = 36   NGZ  = 36)
  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         4753 (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    0.0471: real time    0.0483
    SETDIJ:  cpu time    0.3277: real time    0.3168
     EDDAV:  cpu time    0.1166: real time    0.1098
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.4916: real time    0.4751

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.3151241E+01  (-0.2773068E+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  =       -17.18350472
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00059542
  eigenvalues    EBANDS =        16.92352254
  atomic energy  EATOM  =       205.99329752
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.15124096 eV

  energy without entropy =        3.15183638  energy(sigma->0) =        3.15153867


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




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


     EDDAV:  cpu time    0.1339: real time    0.1256
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.1343: real time    0.1259

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1307867E+02  (-0.1242166E+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  =       -17.18350472
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00067703
  eigenvalues    EBANDS =         3.84493063
  atomic energy  EATOM  =       205.99329752
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.92743255 eV

  energy without entropy =       -9.92675552  energy(sigma->0) =       -9.92709404


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




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


     EDDAV:  cpu time    0.1401: real time    0.1313
       DOS:  cpu time    0.0014: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1415: real time    0.1326

 eigenvalue-minimisations  :   434
 total energy-change (2. order) :-0.3652403E+00  (-0.3646416E+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  =       -17.18350472
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00067703
  eigenvalues    EBANDS =         3.47969038
  atomic energy  EATOM  =       205.99329752
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.29267280 eV

  energy without entropy =      -10.29199578  energy(sigma->0) =      -10.29233429


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




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


     EDDAV:  cpu time    0.1750: real time    0.1641
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1752: real time    0.1643

 eigenvalue-minimisations  :   570
 total energy-change (2. order) :-0.2268607E-02  (-0.2268535E-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  =       -17.18350472
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00067703
  eigenvalues    EBANDS =         3.47742177
  atomic energy  EATOM  =       205.99329752
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.29494141 eV

  energy without entropy =      -10.29426438  energy(sigma->0) =      -10.29460290


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




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


     EDDAV:  cpu time    0.1548: real time    0.1451
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0104: real time    0.0097
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1662: real time    0.1558

 eigenvalue-minimisations  :   454
 total energy-change (2. order) :-0.6497779E-05  (-0.6497590E-05)
 number of electron       7.9999995 magnetization      -0.5061577
 augmentation part       -0.4683399 magnetization      -0.5527138

 Broyden mixing:
  rms(total) = 0.47052E+00    rms(broyden)= 0.47051E+00
  rms(prec ) = 0.94622E+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  =       -17.18350472
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00067703
  eigenvalues    EBANDS =         3.47741527
  atomic energy  EATOM  =       205.99329752
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.29494791 eV

  energy without entropy =      -10.29427088  energy(sigma->0) =      -10.29460939


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




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


    POTLOK:  cpu time    0.0427: real time    0.0401
    SETDIJ:  cpu time    0.4556: real time    0.4271
    EDDIAG:  cpu time    0.0246: real time    0.0231
  RMM-DIIS:  cpu time    0.0923: real time    0.0865
    ORTHCH:  cpu time    0.0014: real time    0.0013
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0116: real time    0.0108
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6294: real time    0.5900

 eigenvalue-minimisations  :   362
 total energy-change (2. order) :-0.3254896E+00  (-0.8131944E-02)
 number of electron       7.9999995 magnetization       0.4153737
 augmentation part       -0.4614750 magnetization       0.4167993

 Broyden mixing:
  rms(total) = 0.20587E+00    rms(broyden)= 0.20587E+00
  rms(prec ) = 0.52930E+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   =       -12.22869126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.14626803
  PAW double counting   =        69.52162475      -35.05048186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.70288057
  atomic energy  EATOM  =       205.99329752
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.62043747 eV

  energy without entropy =      -10.62043747  energy(sigma->0) =      -10.62043747


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




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


    POTLOK:  cpu time    0.0330: real time    0.0309
    SETDIJ:  cpu time    0.3376: real time    0.3165
    EDDIAG:  cpu time    0.0327: real time    0.0307
  RMM-DIIS:  cpu time    0.0853: real time    0.0800
    ORTHCH:  cpu time    0.0009: real time    0.0009
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0079: real time    0.0074
    MIXING:  cpu time    0.0008: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.4984: real time    0.4672

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.5910708E-01  (-0.5445104E-02)
 number of electron       7.9999995 magnetization       0.0019847
 augmentation part       -0.4572639 magnetization       0.0024809

 Broyden mixing:
  rms(total) = 0.11471E+00    rms(broyden)= 0.11471E+00
  rms(prec ) = 0.22743E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3921
  0.7727  2.0114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -13.59603116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.92398932
  PAW double counting   =        72.75884732      -38.37158689
  entropy T*S    EENTRO =        -0.00000042
  eigenvalues    EBANDS =         5.99093172
  atomic energy  EATOM  =       205.99329752
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.56133039 eV

  energy without entropy =      -10.56132997  energy(sigma->0) =      -10.56133018


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




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


    POTLOK:  cpu time    0.0425: real time    0.0399
    SETDIJ:  cpu time    0.3521: real time    0.3301
    EDDIAG:  cpu time    0.0261: real time    0.0244
  RMM-DIIS:  cpu time    0.0923: real time    0.0865
    ORTHCH:  cpu time    0.0009: real time    0.0009
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0162: real time    0.0152
    MIXING:  cpu time    0.0013: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5315: real time    0.4982

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.1269840E-01  (-0.2684840E-02)
 number of electron       7.9999995 magnetization      -0.0087155
 augmentation part       -0.4549104 magnetization      -0.0080414

 Broyden mixing:
  rms(total) = 0.23611E-01    rms(broyden)= 0.23611E-01
  rms(prec ) = 0.36152E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2779
  2.3811  0.8046  0.6481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.56308237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76791654
  PAW double counting   =        74.73605182      -40.40342053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.84384046
  atomic energy  EATOM  =       205.99329752
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57402879 eV

  energy without entropy =      -10.57402879  energy(sigma->0) =      -10.57402879


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




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


    POTLOK:  cpu time    0.0425: real time    0.0399
    SETDIJ:  cpu time    0.3962: real time    0.3732
    EDDIAG:  cpu time    0.0318: real time    0.0298
  RMM-DIIS:  cpu time    0.0925: real time    0.0867
    ORTHCH:  cpu time    0.0008: real time    0.0008
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0101: real time    0.0095
    MIXING:  cpu time    0.0013: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5755: real time    0.5412

 eigenvalue-minimisations  :   405
 total energy-change (2. order) : 0.4843671E-03  (-0.2503708E-03)
 number of electron       7.9999995 magnetization       0.0070699
 augmentation part       -0.4555460 magnetization       0.0072299

 Broyden mixing:
  rms(total) = 0.92705E-02    rms(broyden)= 0.92705E-02
  rms(prec ) = 0.20746E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3490
  2.3468  1.6149  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   =       -14.54817068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76594815
  PAW double counting   =        74.53746287      -40.20117838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.82379155
  atomic energy  EATOM  =       205.99329752
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57354442 eV

  energy without entropy =      -10.57354442  energy(sigma->0) =      -10.57354442


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




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


    POTLOK:  cpu time    0.0461: real time    0.0432
    SETDIJ:  cpu time    0.3356: real time    0.3146
    EDDIAG:  cpu time    0.0256: real time    0.0240
  RMM-DIIS:  cpu time    0.0983: real time    0.0922
    ORTHCH:  cpu time    0.0009: real time    0.0008
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0086: real time    0.0081
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.5162: real time    0.4839

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1073394E-03  (-0.5695554E-04)
 number of electron       7.9999995 magnetization      -0.0005534
 augmentation part       -0.4560542 magnetization      -0.0005941

 Broyden mixing:
  rms(total) = 0.26229E-02    rms(broyden)= 0.26229E-02
  rms(prec ) = 0.46989E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3844
  2.3375  2.3375  0.8578  0.7443  0.6447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.53532961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.75952638
  PAW double counting   =        74.17961848      -39.83501724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.79610462
  atomic energy  EATOM  =       205.99329752
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57365176 eV

  energy without entropy =      -10.57365176  energy(sigma->0) =      -10.57365176


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




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


    POTLOK:  cpu time    0.0449: real time    0.0421
    SETDIJ:  cpu time    0.3781: real time    0.3544
    EDDIAG:  cpu time    0.0261: real time    0.0245
  RMM-DIIS:  cpu time    0.0914: real time    0.0857
    ORTHCH:  cpu time    0.0024: real time    0.0023
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0085: real time    0.0079
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.5526: real time    0.5179

 eigenvalue-minimisations  :   410
 total energy-change (2. order) :-0.5038896E-04  (-0.2086884E-04)
 number of electron       7.9999995 magnetization      -0.0015369
 augmentation part       -0.4560713 magnetization      -0.0014562

 Broyden mixing:
  rms(total) = 0.13375E-02    rms(broyden)= 0.13374E-02
  rms(prec ) = 0.22367E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3718
  2.6062  2.3827  1.0961  0.6353  0.7258  0.7849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.55158950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.75673973
  PAW double counting   =        74.19182171      -39.84772244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.81002945
  atomic energy  EATOM  =       205.99329752
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57370215 eV

  energy without entropy =      -10.57370215  energy(sigma->0) =      -10.57370215


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




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


    POTLOK:  cpu time    0.0426: real time    0.0400
    SETDIJ:  cpu time    0.4017: real time    0.3765
    EDDIAG:  cpu time    0.0247: real time    0.0232
  RMM-DIIS:  cpu time    0.1130: real time    0.1059
    ORTHCH:  cpu time    0.0009: real time    0.0008
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0081: real time    0.0076
    MIXING:  cpu time    0.0014: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5925: real time    0.5554

 eigenvalue-minimisations  :   433
 total energy-change (2. order) :-0.2641972E-05  (-0.3493099E-05)
 number of electron       7.9999995 magnetization      -0.0006763
 augmentation part       -0.4561361 magnetization      -0.0006528

 Broyden mixing:
  rms(total) = 0.65634E-03    rms(broyden)= 0.65633E-03
  rms(prec ) = 0.11642E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3148
  2.6331  2.4398  1.2317  0.8371  0.6331  0.7218  0.7073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.55232812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.75685666
  PAW double counting   =        74.18715493      -39.84310467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.81093137
  atomic energy  EATOM  =       205.99329752
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57370479 eV

  energy without entropy =      -10.57370479  energy(sigma->0) =      -10.57370479


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




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


    POTLOK:  cpu time    0.0461: real time    0.0432
    SETDIJ:  cpu time    0.3483: real time    0.3265
    EDDIAG:  cpu time    0.0257: real time    0.0242
  RMM-DIIS:  cpu time    0.1107: real time    0.1070
    ORTHCH:  cpu time    0.0013: real time    0.0013
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5322: real time    0.5022

 eigenvalue-minimisations  :   381
 total energy-change (2. order) :-0.1514324E-05  (-0.8125643E-06)
 number of electron       7.9999995 magnetization      -0.0006763
 augmentation part       -0.4561361 magnetization      -0.0006528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.55287319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.75707525
  PAW double counting   =        74.18591851      -39.84197113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.81179640
  atomic energy  EATOM  =       205.99329752
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57370630 eV

  energy without entropy =      -10.57370630  energy(sigma->0) =      -10.57370630


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.8144       2 -82.8144



 E-fermi :   6.1972     XC(G=0):  -9.6101     alpha+bet :-12.1854

 Fermi energy:         6.1971867063

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1297      1.00000
      2       5.9850      1.00000
      3       5.9850      1.00000
      4       5.9850      1.00000
      5       8.5010      0.00000
      6       8.5010      0.00000
      7       8.5010      0.00000
      8       9.5034      0.00000
      9      13.6842      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.6022      1.00000
      2       2.9301      1.00000
      3       5.3894      1.00000
      4       5.3894      1.00000
      5       8.1912      0.00000
      6       9.3143      0.00000
      7       9.3143      0.00000
      8      12.1270      0.00000
      9      12.9647      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.2050      1.00000
      2      -0.3979      1.00000
      3       4.8358      1.00000
      4       4.8358      1.00000
      5       7.5878      0.00000
      6       9.3235      0.00000
      7       9.3235      0.00000
      8      13.6365      0.00000
      9      14.9537      0.00000

 k-point     4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation
      1      -5.4211      1.00000
      2       3.3689      1.00000
      3       4.4497      1.00000
      4       4.4497      1.00000
      5       7.3392      0.00000
      6       9.7949      0.00000
      7      10.8864      0.00000
      8      10.8864      0.00000
      9      13.1659      0.00000

 k-point     5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation
      1      -4.2550      1.00000
      2       0.6195      1.00000
      3       3.2872      1.00000
      4       3.9343      1.00000
      5       7.6448      0.00000
      6       9.9808      0.00000
      7      10.9336      0.00000
      8      11.4008      0.00000
      9      16.1188      0.00000

 k-point     6 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation
      1      -3.3403      1.00000
      2      -0.8184      1.00000
      3       2.4565      1.00000
      4       4.2285      1.00000
      5       7.9376      0.00000
      6      10.5670      0.00000
      7      10.7398      0.00000
      8      13.5375      0.00000
      9      14.3702      0.00000

 k-point     7 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation
      1      -4.7532      1.00000
      2       1.4714      1.00000
      3       2.8797      1.00000
      4       5.1229      1.00000
      5       8.8410      0.00000
      6       9.9494      0.00000
      7      10.2588      0.00000
      8      11.7051      0.00000
      9      12.0011      0.00000

 k-point     8 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation
      1      -3.3648      1.00000
      2      -0.2339      1.00000
      3       3.2199      1.00000
      4       3.2199      1.00000
      5       6.4113      0.00000
      6       7.1296      0.00000
      7      14.5450      0.00000
      8      14.5450      0.00000
      9      16.9856      0.00000

 k-point     9 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation
      1      -2.1225      1.00000
      2      -1.5223      1.00000
      3       1.7788      1.00000
      4       3.3427      1.00000
      5       6.8588      0.00000
      6       9.0412      0.00000
      7      14.1185      0.00000
      8      14.6733      0.00000
      9      14.7935      0.00000

 k-point    10 :      -0.4000    0.4000    0.2000
  band No.  band energies     occupation
      1      -2.9083      1.00000
      2      -0.6225      1.00000
      3       1.8700      1.00000
      4       2.8875      1.00000
      5       9.3044      0.00000
      6       9.6371      0.00000
      7      10.4071      0.00000
      8      13.7686      0.00000
      9      14.4857      0.00000
 Fermi energy:         6.1971867063

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1302      1.00000
      2       5.9844      1.00000
      3       5.9844      1.00000
      4       5.9844      1.00000
      5       8.5005      0.00000
      6       8.5005      0.00000
      7       8.5005      0.00000
      8       9.5029      0.00000
      9      13.6848      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.6027      1.00000
      2       2.9295      1.00000
      3       5.3889      1.00000
      4       5.3889      1.00000
      5       8.1908      0.00000
      6       9.3138      0.00000
      7       9.3138      0.00000
      8      12.1266      0.00000
      9      12.9643      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.2055      1.00000
      2      -0.3983      1.00000
      3       4.8352      1.00000
      4       4.8352      1.00000
      5       7.5874      0.00000
      6       9.3231      0.00000
      7       9.3231      0.00000
      8      13.6368      0.00000
      9      14.9531      0.00000

 k-point     4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation
      1      -5.4215      1.00000
      2       3.3683      1.00000
      3       4.4492      1.00000
      4       4.4492      1.00000
      5       7.3389      0.00000
      6       9.7946      0.00000
      7      10.8858      0.00000
      8      10.8858      0.00000
      9      13.1654      0.00000

 k-point     5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation
      1      -4.2555      1.00000
      2       0.6190      1.00000
      3       3.2868      1.00000
      4       3.9338      1.00000
      5       7.6445      0.00000
      6       9.9805      0.00000
      7      10.9331      0.00000
      8      11.4003      0.00000
      9      16.1124      0.00000

 k-point     6 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation
      1      -3.3409      1.00000
      2      -0.8188      1.00000
      3       2.4560      1.00000
      4       4.2280      1.00000
      5       7.9373      0.00000
      6      10.5666      0.00000
      7      10.7394      0.00000
      8      13.5372      0.00000
      9      14.3977      0.00000

 k-point     7 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation
      1      -4.7538      1.00000
      2       1.4708      1.00000
      3       2.8793      1.00000
      4       5.1223      1.00000
      5       8.8405      0.00000
      6       9.9489      0.00000
      7      10.2585      0.00000
      8      11.7048      0.00000
      9      12.0007      0.00000

 k-point     8 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation
      1      -3.3653      1.00000
      2      -0.2345      1.00000
      3       3.2194      1.00000
      4       3.2194      1.00000
      5       6.4111      0.00000
      6       7.1295      0.00000
      7      14.5444      0.00000
      8      14.5444      0.00000
      9      16.8079      0.00000

 k-point     9 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation
      1      -2.1231      1.00000
      2      -1.5228      1.00000
      3       1.7784      1.00000
      4       3.3421      1.00000
      5       6.8586      0.00000
      6       9.0409      0.00000
      7      14.1179      0.00000
      8      14.6740      0.00000
      9      14.7964      0.00000

 k-point    10 :      -0.4000    0.4000    0.2000
  band No.  band energies     occupation
      1      -2.9089      1.00000
      2      -0.6231      1.00000
      3       1.8696      1.00000
      4       2.8871      1.00000
      5       9.3041      0.00000
      6       9.6369      0.00000
      7      10.4066      0.00000
      8      13.7682      0.00000
      9      14.4852      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  -0.868  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.868   0.859  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   1.050  -0.000   0.000  -0.575   0.000  -0.000
 -0.000   0.000  -0.000   1.050   0.000   0.000  -0.575   0.000
  0.000   0.000   0.000  -0.000   1.050  -0.000  -0.000  -0.575
  0.000  -0.000  -0.575   0.000  -0.000   0.376   0.000  -0.000
  0.000  -0.000   0.000  -0.575   0.000  -0.000   0.376  -0.000
  0.000  -0.000  -0.000  -0.000  -0.575   0.000   0.000   0.376
 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    0.0084: real time    0.0081
    FORLOC:  cpu time    0.0008: real time    0.0008
    FORNL :  cpu time    0.0241: real time    0.0233
    STRESS:  cpu time    0.0562: real time    0.0544
    FORCOR:  cpu time    0.0330: real time    0.0319
    FORHAR:  cpu time    0.0040: real time    0.0039
    MIXING:  cpu time    0.0011: real time    0.0011
    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     4.85107     4.85107     4.85107     0.00000     0.00000     0.00000
  E(xc)     -25.67715   -25.67715   -25.67715     0.00000     0.00000     0.00000
  Local     -28.90686   -28.90686   -28.90686     0.00003     0.00003     0.00003
  n-local    79.44336    79.97247    74.09372     2.63070    -1.05830     0.81575
  augment   -11.46192   -11.46192   -11.46192    -0.00002    -0.00002    -0.00002
  Kinetic    58.87765    57.14496    55.19697     3.76084    -0.96375     0.90928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.52424     0.52424     0.52424     0.00000     0.00000    -0.00000
  in kB      21.33618    21.33618    21.33618     0.00000     0.00000    -0.00000
  external pressure =       21.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      350.00
  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
 -----------------------------------------------------------------------------------------------
   0.121E-05 0.121E-05 0.125E-05   -.765E-15 0.155E-14 -.178E-13   -.707E-16 -.915E-16 -.594E-16   -.275E-07 -.275E-07 -.275E-07
   -.121E-05 -.121E-05 -.125E-05   0.952E-15 -.214E-14 0.175E-13   0.742E-16 0.880E-16 0.455E-16   0.275E-07 0.275E-07 0.275E-07
 -----------------------------------------------------------------------------------------------
   -.369E-13 -.391E-13 -.287E-13   0.187E-15 -.585E-15 -.332E-15   0.347E-17 -.347E-17 -.139E-16   0.294E-14 0.311E-14 -.184E-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  =       -10.57370630 eV

  energy  without entropy=      -10.57370630  energy(sigma->0) =      -10.57370630



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


    POTLOK:  cpu time    0.3338: real time    0.3227


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


 stress matrix after NEB project (eV)
      0.52424      0.00000     -0.00000
      0.00000      0.52424      0.00000
     -0.00000      0.00000      0.52424
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.908004    0.524237
     LOOP+:  cpu time    6.3636: real time    6.0087
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    37846. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        403. kBytes
   fftplans  :       1676. kBytes
   grid      :       3981. kBytes
   one-center:         12. kBytes
   wavefun   :       1774. kBytes



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

                  Total CPU time used (sec):        6.698
                            User time (sec):        6.656
                          System time (sec):        0.043
                         Elapsed time (sec):        6.600

                   Maximum memory used (kb):      100328.
                   Average memory used (kb):          N/A

                          Minor page faults:         7137
                          Major page faults:           12
                 Voluntary context switches:         1022
