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


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


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

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

 POTCAR:   PAW_PBE Si 05Jan2001
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

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

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


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

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

 CHAIN: initializing optimizer

 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0

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



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


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

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

  Lattice vectors:

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


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.


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


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


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


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.


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


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


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


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


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


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


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


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


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

                                     Primitive cell

  volume of cell :      39.3660

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

  length of vectors
     3.818376618  3.818376618  3.818376618     0.320750150  0.320750150  0.320750150

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

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

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



 KPOINTS: # No comment

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    6    6    6

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.030864198  0.030864198  0.030864198     0.166666667  0.000000000 -0.000000000
     0.030864198 -0.030864198  0.030864198     0.000000000  0.166666667  0.000000000
     0.030864198  0.030864198 -0.030864198    -0.000000000 -0.000000000  0.166666667

  Length of vectors
     0.053458358  0.053458358  0.053458358

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


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

 Found     16 irreducible k-points:

 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.166667  0.000000  0.000000      8.000000
  0.333333  0.000000  0.000000      8.000000
  0.500000  0.000000  0.000000      4.000000
  0.166667  0.166667  0.000000      6.000000
  0.333333  0.166667  0.000000     24.000000
  0.500000  0.166667  0.000000     24.000000
 -0.333333  0.166667  0.000000     24.000000
 -0.166667  0.166667  0.000000     12.000000
  0.333333  0.333333  0.000000      6.000000
  0.500000  0.333333  0.000000     24.000000
 -0.333333  0.333333  0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
  0.500000  0.333333  0.166667     24.000000
 -0.333333  0.333333  0.166667     24.000000
 -0.333333  0.500000  0.166667     12.000000

 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.030864  0.030864  0.030864      8.000000
 -0.061728  0.061728  0.061728      8.000000
 -0.092593  0.092593  0.092593      4.000000
  0.000000  0.000000  0.061728      6.000000
 -0.030864  0.030864  0.092593     24.000000
 -0.061728  0.061728  0.123457     24.000000
  0.092593 -0.092593 -0.030864     24.000000
  0.061728 -0.061728  0.000000     12.000000
  0.000000  0.000000  0.123457      6.000000
 -0.030864  0.030864  0.154321     24.000000
  0.123457 -0.123457  0.000000     12.000000
  0.000000  0.000000  0.185185      3.000000
  0.000000  0.061728  0.123457     24.000000
  0.154321 -0.092593 -0.030864     24.000000
  0.185185 -0.123457  0.000000     12.000000



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




 Dimension of arrays:
   k-points           NKPTS =     16   k-points in BZ     NKDIM =     16   number of bands    NBANDS=      9
   number of dos      NEDOS =    100   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =   8000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6993
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   20
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=   40
   support grid    NGXF=    40 NGYF=   40 NGZF=   40
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of   8.71,  8.71,  8.71 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.42, 17.42, 17.42 a.u.

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

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  450.0 eV  33.07 Ry    5.75 a.u.   6.60  6.60  6.60*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  4; NELMDL= -5     # of ELM steps
   EDIFF  = 0.2E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.2E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.333E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights
   VCA    =   1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

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

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


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            5
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces   (improved forces if not selfconsistent)
 use gradient corrections
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      450.00
  volume of cell :       39.37
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.700000000  2.700000000    -0.185185185  0.185185185  0.185185185
     2.700000000  0.000000000  2.700000000     0.185185185 -0.185185185  0.185185185
     2.700000000  2.700000000  0.000000000     0.185185185  0.185185185 -0.185185185

  length of vectors
     3.818376618  3.818376618  3.818376618     0.320750150  0.320750150  0.320750150



 k-points in units of 2pi/SCALE and weight: # No comment
   0.00000000  0.00000000  0.00000000       0.005
  -0.03086420  0.03086420  0.03086420       0.037
  -0.06172840  0.06172840  0.06172840       0.037
  -0.09259259  0.09259259  0.09259259       0.019
   0.00000000  0.00000000  0.06172840       0.028
  -0.03086420  0.03086420  0.09259259       0.111
  -0.06172840  0.06172840  0.12345679       0.111
   0.09259259 -0.09259259 -0.03086420       0.111
   0.06172840 -0.06172840  0.00000000       0.056
   0.00000000  0.00000000  0.12345679       0.028
  -0.03086420  0.03086420  0.15432099       0.111
   0.12345679 -0.12345679  0.00000000       0.056
   0.00000000  0.00000000  0.18518519       0.014
   0.00000000  0.06172840  0.12345679       0.111
   0.15432099 -0.09259259 -0.03086420       0.111
   0.18518519 -0.12345679  0.00000000       0.056

 k-points in reciprocal lattice and weights: # No comment
   0.00000000  0.00000000  0.00000000       0.005
   0.16666667  0.00000000  0.00000000       0.037
   0.33333333  0.00000000  0.00000000       0.037
   0.50000000  0.00000000  0.00000000       0.019
   0.16666667  0.16666667  0.00000000       0.028
   0.33333333  0.16666667  0.00000000       0.111
   0.50000000  0.16666667  0.00000000       0.111
  -0.33333333  0.16666667  0.00000000       0.111
  -0.16666667  0.16666667  0.00000000       0.056
   0.33333333  0.33333333  0.00000000       0.028
   0.50000000  0.33333333  0.00000000       0.111
  -0.33333333  0.33333333  0.00000000       0.056
   0.50000000  0.50000000  0.00000000       0.014
   0.50000000  0.33333333  0.16666667       0.111
  -0.33333333  0.33333333  0.16666667       0.111
  -0.33333333  0.50000000  0.16666667       0.056

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

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



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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     869
 k-point   2 :   0.1667 0.0000 0.0000  plane waves:     869
 k-point   3 :   0.3333 0.0000 0.0000  plane waves:     854
 k-point   4 :   0.5000 0.0000 0.0000  plane waves:     862
 k-point   5 :   0.1667 0.1667 0.0000  plane waves:     869
 k-point   6 :   0.3333 0.1667 0.0000  plane waves:     857
 k-point   7 :   0.5000 0.1667 0.0000  plane waves:     842
 k-point   8 :  -0.3333 0.1667 0.0000  plane waves:     858
 k-point   9 :  -0.1667 0.1667 0.0000  plane waves:     857
 k-point  10 :   0.3333 0.3333 0.0000  plane waves:     846
 k-point  11 :   0.5000 0.3333 0.0000  plane waves:     847
 k-point  12 :  -0.3333 0.3333 0.0000  plane waves:     856
 k-point  13 :   0.5000 0.5000 0.0000  plane waves:     846
 k-point  14 :   0.5000 0.3333 0.1667  plane waves:     857
 k-point  15 :  -0.3333 0.3333 0.1667  plane waves:     852
 k-point  16 :  -0.3333 0.5000 0.1667  plane waves:     858

 maximum and minimum number of plane-waves per node :       869      842

 maximum number of plane-waves:       869
 maximum index in each direction:
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -6


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


 total amount of memory used by VASP MPI-rank0    42731. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        917. kBytes
   fftplans  :       2284. kBytes
   grid      :       5440. kBytes
   one-center:         12. kBytes
   wavefun   :       4078. kBytes

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

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


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


 Maximum index for augmentation-charges         6603 (set IRDMAX)


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


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

    FEWALD:  cpu time    0.0003: real time    0.0003


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


    POTLOK:  cpu time    0.0418: real time    0.0392
    SETDIJ:  cpu time    0.3235: real time    0.3034
     EDDAV:  cpu time    0.3314: real time    0.3107
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.6974: real time    0.6538

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.7931733E+01  (-0.3035539E+03)
 number of electron       8.0000000 magnetization       2.0000000
 augmentation part        8.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18350815
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00237425
  eigenvalues    EBANDS =        21.70512361
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         7.93173311 eV

  energy without entropy =        7.93410736  energy(sigma->0) =        7.93292023


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




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


     EDDAV:  cpu time    0.3800: real time    0.3562
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3803: real time    0.3565

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.1788626E+02  (-0.1684105E+02)
 number of electron       8.0000000 magnetization       2.0000000
 augmentation part        8.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18350815
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00030528
  eigenvalues    EBANDS =         3.81679183
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.95452970 eV

  energy without entropy =       -9.95422442  energy(sigma->0) =       -9.95437706


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




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


     EDDAV:  cpu time    0.2851: real time    0.2673
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.2854: real time    0.2675

 eigenvalue-minimisations  :   690
 total energy-change (2. order) :-0.3719701E+00  (-0.3710885E+00)
 number of electron       8.0000000 magnetization       2.0000000
 augmentation part        8.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18350815
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00062468
  eigenvalues    EBANDS =         3.44514115
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.32649978 eV

  energy without entropy =      -10.32587510  energy(sigma->0) =      -10.32618744


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




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


     EDDAV:  cpu time    0.3944: real time    0.3697
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3948: real time    0.3701

 eigenvalue-minimisations  :   855
 total energy-change (2. order) :-0.2346115E-02  (-0.2345812E-02)
 number of electron       8.0000000 magnetization       2.0000000
 augmentation part        8.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18350815
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00062467
  eigenvalues    EBANDS =         3.44279503
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.32884589 eV

  energy without entropy =      -10.32822122  energy(sigma->0) =      -10.32853356


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




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


     EDDAV:  cpu time    0.3250: real time    0.3046
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0240: real time    0.0225
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.3502: real time    0.3283

 eigenvalue-minimisations  :   709
 total energy-change (2. order) :-0.1077202E-04  (-0.1077276E-04)
 number of electron       8.0000006 magnetization      -0.5321349
 augmentation part       -0.4692192 magnetization      -0.5577689

 Broyden mixing:
  rms(total) = 0.47231E+00    rms(broyden)= 0.47231E+00
  rms(prec ) = 0.94310E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18350815
  PAW double counting   =        65.32844003      -30.74404439
  entropy T*S    EENTRO =        -0.00062467
  eigenvalues    EBANDS =         3.44278425
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.32885666 eV

  energy without entropy =      -10.32823200  energy(sigma->0) =      -10.32854433


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




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


    POTLOK:  cpu time    0.0529: real time    0.0496
    SETDIJ:  cpu time    0.4039: real time    0.3787
    EDDIAG:  cpu time    0.0801: real time    0.0751
  RMM-DIIS:  cpu time    0.2239: real time    0.2099
    ORTHCH:  cpu time    0.0026: real time    0.0024
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0295: real time    0.0276
    MIXING:  cpu time    0.0018: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.7949: real time    0.7452

 eigenvalue-minimisations  :   583
 total energy-change (2. order) :-0.3302842E+00  (-0.8076084E-02)
 number of electron       8.0000006 magnetization       0.4195042
 augmentation part       -0.4625378 magnetization       0.4208608

 Broyden mixing:
  rms(total) = 0.20560E+00    rms(broyden)= 0.20560E+00
  rms(prec ) = 0.52049E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8128
  0.8128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -12.21834479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.14679312
  PAW double counting   =        69.49580255      -35.02389986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.65292263
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65914089 eV

  energy without entropy =      -10.65914089  energy(sigma->0) =      -10.65914089


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




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


    POTLOK:  cpu time    0.0548: real time    0.0514
    SETDIJ:  cpu time    0.3349: real time    0.3140
    EDDIAG:  cpu time    0.0909: real time    0.0852
  RMM-DIIS:  cpu time    0.2550: real time    0.2390
    ORTHCH:  cpu time    0.0018: real time    0.0017
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0182: real time    0.0170
    MIXING:  cpu time    0.0011: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7569: real time    0.7095

 eigenvalue-minimisations  :   601
 total energy-change (2. order) : 0.5255617E-01  (-0.5017599E-02)
 number of electron       8.0000006 magnetization       0.0077261
 augmentation part       -0.4586038 magnetization       0.0082147

 Broyden mixing:
  rms(total) = 0.11550E+00    rms(broyden)= 0.11550E+00
  rms(prec ) = 0.22861E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3818
  0.7687  1.9949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -13.52528520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.93435641
  PAW double counting   =        72.62060191      -38.22970015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.88098343
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.60658472 eV

  energy without entropy =      -10.60658472  energy(sigma->0) =      -10.60658472


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




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


    POTLOK:  cpu time    0.0457: real time    0.0428
    SETDIJ:  cpu time    0.3960: real time    0.3712
    EDDIAG:  cpu time    0.0628: real time    0.0589
  RMM-DIIS:  cpu time    0.2275: real time    0.2133
    ORTHCH:  cpu time    0.0018: real time    0.0016
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0161: real time    0.0151
    MIXING:  cpu time    0.0011: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7511: real time    0.7040

 eigenvalue-minimisations  :   611
 total energy-change (2. order) :-0.1280425E-01  (-0.2601153E-02)
 number of electron       8.0000006 magnetization      -0.0081717
 augmentation part       -0.4563330 magnetization      -0.0074968

 Broyden mixing:
  rms(total) = 0.23387E-01    rms(broyden)= 0.23387E-01
  rms(prec ) = 0.35614E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2737
  2.3759  0.7961  0.6491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.47778654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.77983631
  PAW double counting   =        74.59704414      -40.26061299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.72063104
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61938897 eV

  energy without entropy =      -10.61938897  energy(sigma->0) =      -10.61938897


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




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


    POTLOK:  cpu time    0.0481: real time    0.0451
    SETDIJ:  cpu time    0.3643: real time    0.3422
    EDDIAG:  cpu time    0.0616: real time    0.0595
  RMM-DIIS:  cpu time    0.2464: real time    0.2382
    ORTHCH:  cpu time    0.0027: real time    0.0026
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0280: real time    0.0271
    MIXING:  cpu time    0.0019: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.7532: real time    0.7167

 eigenvalue-minimisations  :   649
 total energy-change (2. order) : 0.4972443E-03  (-0.2427359E-03)
 number of electron       8.0000006 magnetization       0.0042583
 augmentation part       -0.4569281 magnetization       0.0044151

 Broyden mixing:
  rms(total) = 0.91780E-02    rms(broyden)= 0.91780E-02
  rms(prec ) = 0.20402E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3517
  2.3528  1.6244  0.7854  0.6442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.47046771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.77655791
  PAW double counting   =        74.42070255      -40.08115661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.70741625
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61889173 eV

  energy without entropy =      -10.61889173  energy(sigma->0) =      -10.61889173


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




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


    POTLOK:  cpu time    0.0562: real time    0.0543
    SETDIJ:  cpu time    0.3312: real time    0.3202
    EDDIAG:  cpu time    0.0706: real time    0.0682
  RMM-DIIS:  cpu time    0.2296: real time    0.2219
    ORTHCH:  cpu time    0.0020: real time    0.0020
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0193: real time    0.0187
    MIXING:  cpu time    0.0016: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.7107: real time    0.6870

 eigenvalue-minimisations  :   639
 total energy-change (2. order) :-0.8166341E-04  (-0.5437319E-04)
 number of electron       8.0000006 magnetization       0.0000023
 augmentation part       -0.4574286 magnetization      -0.0000411

 Broyden mixing:
  rms(total) = 0.23511E-02    rms(broyden)= 0.23511E-02
  rms(prec ) = 0.42405E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3762
  2.3297  2.3297  0.8346  0.7426  0.6443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.46047658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76971101
  PAW double counting   =        74.08287214      -39.73555414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.68272451
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61897339 eV

  energy without entropy =      -10.61897339  energy(sigma->0) =      -10.61897339


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




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


    POTLOK:  cpu time    0.0556: real time    0.0537
    SETDIJ:  cpu time    0.3314: real time    0.3203
    EDDIAG:  cpu time    0.0659: real time    0.0637
  RMM-DIIS:  cpu time    0.2415: real time    0.2334
    ORTHCH:  cpu time    0.0018: real time    0.0017
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0162: real time    0.0157
    MIXING:  cpu time    0.0013: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.7138: real time    0.6899

 eigenvalue-minimisations  :   641
 total energy-change (2. order) :-0.4380918E-04  (-0.1995648E-04)
 number of electron       8.0000006 magnetization      -0.0009607
 augmentation part       -0.4574620 magnetization      -0.0008806

 Broyden mixing:
  rms(total) = 0.12913E-02    rms(broyden)= 0.12913E-02
  rms(prec ) = 0.21319E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3705
  2.5943  2.3754  1.1103  0.6351  0.7279  0.7800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.47192118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76761925
  PAW double counting   =        74.08170356      -39.73456745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.69221543
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61901720 eV

  energy without entropy =      -10.61901720  energy(sigma->0) =      -10.61901720


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




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


    POTLOK:  cpu time    0.0529: real time    0.0511
    SETDIJ:  cpu time    0.3492: real time    0.3375
    EDDIAG:  cpu time    0.0532: real time    0.0515
  RMM-DIIS:  cpu time    0.1969: real time    0.1904
    ORTHCH:  cpu time    0.0016: real time    0.0016
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0147: real time    0.0142
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6700: real time    0.6476

 eigenvalue-minimisations  :   686
 total energy-change (2. order) :-0.2142890E-05  (-0.3323430E-05)
 number of electron       8.0000006 magnetization      -0.0005463
 augmentation part       -0.4575235 magnetization      -0.0005207

 Broyden mixing:
  rms(total) = 0.57662E-03    rms(broyden)= 0.57662E-03
  rms(prec ) = 0.10599E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3125
  2.6291  2.4295  1.2554  0.8156  0.6335  0.7145  0.7096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.47284222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76769104
  PAW double counting   =        74.07643008      -39.72934063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.69325278
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61901934 eV

  energy without entropy =      -10.61901934  energy(sigma->0) =      -10.61901934


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




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


    POTLOK:  cpu time    0.0431: real time    0.0417
    SETDIJ:  cpu time    0.3294: real time    0.3184
    EDDIAG:  cpu time    0.0871: real time    0.0848
  RMM-DIIS:  cpu time    0.2559: real time    0.2501
    ORTHCH:  cpu time    0.0028: real time    0.0027
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7185: real time    0.6978

 eigenvalue-minimisations  :   610
 total energy-change (2. order) :-0.1501939E-05  (-0.8307302E-06)
 number of electron       8.0000006 magnetization      -0.0005463
 augmentation part       -0.4575235 magnetization      -0.0005207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052313
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.47384382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76781206
  PAW double counting   =        74.07617736      -39.72921314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.69449911
  atomic energy  EATOM  =       205.99397085
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61902085 eV

  energy without entropy =      -10.61902085  energy(sigma->0) =      -10.61902085


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.8318       2 -82.8318



 E-fermi :   6.2285     XC(G=0):  -9.6152     alpha+bet :-12.1854

 Fermi energy:         6.2285074108

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1382      1.00000
      2       5.9728      1.00000
      3       5.9728      1.00000
      4       5.9728      1.00000
      5       8.4925      0.00000
      6       8.4925      0.00000
      7       8.4925      0.00000
      8       9.4921      0.00000
      9      13.6816      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.7702      1.00000
      2       3.5582      1.00000
      3       5.5097      1.00000
      4       5.5097      1.00000
      5       8.3133      0.00000
      6       9.1538      0.00000
      7       9.1538      0.00000
      8      11.5269      0.00000
      9      12.9921      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.7321      1.00000
      2       0.5526      1.00000
      3       4.9525      1.00000
      4       4.9525      1.00000
      5       7.7221      0.00000
      6       9.4201      0.00000
      7       9.4201      0.00000
      8      13.7473      0.00000
      9      13.9203      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation
      1      -3.7439      1.00000
      2      -1.1269      1.00000
      3       4.7534      1.00000
      4       4.7534      1.00000
      5       7.4961      0.00000
      6       9.2324      0.00000
      7       9.2324      0.00000
      8      13.5017      0.00000
      9      16.5243      0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation
      1      -5.6451      1.00000
      2       3.9458      1.00000
      3       4.7417      1.00000
      4       4.7417      1.00000
      5       7.5859      0.00000
      6      10.2582      0.00000
      7      10.3182      0.00000
      8      10.3182      0.00000
      9      12.6254      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation
      1      -4.8132      1.00000
      2       1.4919      1.00000
      3       3.9296      1.00000
      4       4.1796      1.00000
      5       7.8462      0.00000
      6       9.9954      0.00000
      7      10.4575      0.00000
      8      11.0363      0.00000
      9      15.1605      0.00000

 k-point     7 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation
      1      -3.5871      1.00000
      2      -0.7349      1.00000
      3       3.1282      1.00000
      4       4.1539      1.00000
      5       7.9192      0.00000
      6      10.0673      0.00000
      7      10.5471      0.00000
      8      12.3608      0.00000
      9      15.3073      0.00000

 k-point     8 :      -0.3333    0.1667    0.0000
  band No.  band energies     occupation
      1      -3.9852      1.00000
      2      -0.1175      1.00000
      3       2.8435      1.00000
      4       4.6480      1.00000
      5       8.3624      0.00000
      6      10.0533      0.00000
      7      10.1537      0.00000
      8      13.2510      0.00000
      9      13.2584      0.00000

 k-point     9 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation
      1      -5.1701      1.00000
      2       2.2267      1.00000
      3       3.4762      1.00000
      4       5.4007      1.00000
      5       9.0094      0.00000
      6       9.5001      0.00000
      7       9.7822      0.00000
      8      11.6189      0.00000
      9      11.9796      0.00000

 k-point    10 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation
      1      -4.1978      1.00000
      2       0.9423      1.00000
      3       3.4931      1.00000
      4       3.4931      1.00000
      5       6.5628      0.00000
      6       7.8130      0.00000
      7      13.2721      0.00000
      8      13.2721      0.00000
      9      15.8975      0.00000

 k-point    11 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation
      1      -3.0073      1.00000
      2      -0.6391      1.00000
      3       2.2229      1.00000
      4       3.3556      1.00000
      5       6.8899      0.00000
      6       8.5854      0.00000
      7      13.4314      0.00000
      8      13.4953      0.00000
      9      16.6684      0.00000

 k-point    12 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation
      1      -2.7973      1.00000
      2      -0.8567      1.00000
      3       1.4121      1.00000
      4       3.8096      1.00000
      5       7.4101      0.00000
      6      11.6953      0.00000
      7      12.4588      0.00000
      8      13.0849      0.00000
      9      13.4747      0.00000

 k-point    13 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation
      1      -1.9141      1.00000
      2      -1.9141      1.00000
      3       3.0510      1.00000
      4       3.0510      1.00000
      5       6.5226      0.00000
      6       6.5226      0.00000
      7      16.1810      0.00000
      8      16.1811      0.00000
      9      16.9595      0.00000

 k-point    14 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation
      1      -3.8014      1.00000
      2       0.2923      1.00000
      3       2.2885      1.00000
      4       3.6056      1.00000
      5       8.7517      0.00000
      6       9.5694      0.00000
      7      10.1998      0.00000
      8      13.0595      0.00000
      9      14.9989      0.00000

 k-point    15 :      -0.3333    0.3333    0.1667
  band No.  band energies     occupation
      1      -2.7859      1.00000
      2      -0.9405      1.00000
      3       1.8414      1.00000
      4       3.1198      1.00000
      5       9.2193      0.00000
      6       9.4914      0.00000
      7      12.0225      0.00000
      8      12.4939      0.00000
      9      13.5553      0.00000

 k-point    16 :      -0.3333    0.5000    0.1667
  band No.  band energies     occupation
      1      -1.7839      1.00000
      2      -1.7839      1.00000
      3       2.2071      1.00000
      4       2.2071      1.00000
      5       8.6223      0.00000
      6       8.6223      0.00000
      7      12.7332      0.00000
      8      12.7332      0.00000
      9      16.6043      0.00000
 Fermi energy:         6.2285074108

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1386      1.00000
      2       5.9722      1.00000
      3       5.9722      1.00000
      4       5.9722      1.00000
      5       8.4921      0.00000
      6       8.4921      0.00000
      7       8.4921      0.00000
      8       9.4916      0.00000
      9      13.6675      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.7706      1.00000
      2       3.5577      1.00000
      3       5.5092      1.00000
      4       5.5092      1.00000
      5       8.3129      0.00000
      6       9.1534      0.00000
      7       9.1534      0.00000
      8      11.5264      0.00000
      9      12.9918      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.7325      1.00000
      2       0.5522      1.00000
      3       4.9520      1.00000
      4       4.9520      1.00000
      5       7.7218      0.00000
      6       9.4198      0.00000
      7       9.4198      0.00000
      8      13.7358      0.00000
      9      13.9200      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation
      1      -3.7444      1.00000
      2      -1.1272      1.00000
      3       4.7528      1.00000
      4       4.7528      1.00000
      5       7.4958      0.00000
      6       9.2321      0.00000
      7       9.2321      0.00000
      8      13.5021      0.00000
      9      16.5252      0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation
      1      -5.6455      1.00000
      2       3.9453      1.00000
      3       4.7412      1.00000
      4       4.7412      1.00000
      5       7.5857      0.00000
      6      10.2580      0.00000
      7      10.3177      0.00000
      8      10.3177      0.00000
      9      12.6250      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation
      1      -4.8136      1.00000
      2       1.4914      1.00000
      3       3.9292      1.00000
      4       4.1791      1.00000
      5       7.8459      0.00000
      6       9.9952      0.00000
      7      10.4572      0.00000
      8      11.0359      0.00000
      9      15.1292      0.00000

 k-point     7 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation
      1      -3.5876      1.00000
      2      -0.7353      1.00000
      3       3.1278      1.00000
      4       4.1534      1.00000
      5       7.9190      0.00000
      6      10.0670      0.00000
      7      10.5468      0.00000
      8      12.3606      0.00000
      9      15.3073      0.00000

 k-point     8 :      -0.3333    0.1667    0.0000
  band No.  band energies     occupation
      1      -3.9857      1.00000
      2      -0.1179      1.00000
      3       2.8431      1.00000
      4       4.6475      1.00000
      5       8.3622      0.00000
      6      10.0530      0.00000
      7      10.1533      0.00000
      8      13.2507      0.00000
      9      13.2582      0.00000

 k-point     9 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation
      1      -5.1706      1.00000
      2       2.2262      1.00000
      3       3.4758      1.00000
      4       5.4001      1.00000
      5       9.0090      0.00000
      6       9.4997      0.00000
      7       9.7819      0.00000
      8      11.6187      0.00000
      9      11.9794      0.00000

 k-point    10 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation
      1      -4.1983      1.00000
      2       0.9417      1.00000
      3       3.4926      1.00000
      4       3.4926      1.00000
      5       6.5626      0.00000
      6       7.8130      0.00000
      7      13.2716      0.00000
      8      13.2716      0.00000
      9      15.8953      0.00000

 k-point    11 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation
      1      -3.0078      1.00000
      2      -0.6396      1.00000
      3       2.2225      1.00000
      4       3.3551      1.00000
      5       6.8899      0.00000
      6       8.5852      0.00000
      7      13.4310      0.00000
      8      13.4949      0.00000
      9      16.6481      0.00000

 k-point    12 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation
      1      -2.7978      1.00000
      2      -0.8572      1.00000
      3       1.4118      1.00000
      4       3.8091      1.00000
      5       7.4100      0.00000
      6      11.6952      0.00000
      7      12.4584      0.00000
      8      13.0845      0.00000
      9      13.4881      0.00000

 k-point    13 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation
      1      -1.9145      1.00000
      2      -1.9145      1.00000
      3       3.0506      1.00000
      4       3.0506      1.00000
      5       6.5225      0.00000
      6       6.5225      0.00000
      7      16.1805      0.00000
      8      16.1805      0.00000
      9      16.9592      0.00000

 k-point    14 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation
      1      -3.8018      1.00000
      2       0.2918      1.00000
      3       2.2881      1.00000
      4       3.6052      1.00000
      5       8.7515      0.00000
      6       9.5693      0.00000
      7      10.1995      0.00000
      8      13.0591      0.00000
      9      14.9986      0.00000

 k-point    15 :      -0.3333    0.3333    0.1667
  band No.  band energies     occupation
      1      -2.7864      1.00000
      2      -0.9410      1.00000
      3       1.8411      1.00000
      4       3.1194      1.00000
      5       9.2191      0.00000
      6       9.4911      0.00000
      7      12.0223      0.00000
      8      12.4936      0.00000
      9      13.5549      0.00000

 k-point    16 :      -0.3333    0.5000    0.1667
  band No.  band energies     occupation
      1      -1.7844      1.00000
      2      -1.7844      1.00000
      3       2.2068      1.00000
      4       2.2068      1.00000
      5       8.6221      0.00000
      6       8.6221      0.00000
      7      12.7329      0.00000
      8      12.7329      0.00000
      9      16.6039      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
 18.381  -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
 18.381  -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
  1.481  -0.859  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.859   0.863   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   1.044  -0.000   0.000  -0.566   0.000  -0.000
  0.000   0.000  -0.000   1.044   0.000   0.000  -0.566  -0.000
  0.000   0.000   0.000   0.000   1.044  -0.000   0.000  -0.566
  0.000   0.000  -0.566   0.000  -0.000   0.366  -0.000  -0.000
  0.000  -0.000   0.000  -0.566   0.000  -0.000   0.366  -0.000
 -0.000   0.000  -0.000   0.000  -0.566   0.000   0.000   0.366
 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    0.0184: real time    0.0178
    FORLOC:  cpu time    0.0012: real time    0.0011
    FORNL :  cpu time    0.0376: real time    0.0364
    STRESS:  cpu time    0.1116: real time    0.1077
    FORCOR:  cpu time    0.0431: real time    0.0416
    FORHAR:  cpu time    0.0053: real time    0.0051
    MIXING:  cpu time    0.0015: real time    0.0014
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.42052     3.42052     3.42052
  Ewald     -76.61114   -76.61114   -76.61114     0.00000    -0.00000     0.00000
  Hartree     4.82480     4.82480     4.82480     0.00000     0.00000     0.00000
  E(xc)     -25.66315   -25.66315   -25.66315    -0.00000    -0.00000    -0.00000
  Local     -28.84520   -28.84520   -28.84520     0.00002     0.00002     0.00002
  n-local    79.26629    80.08466    74.33594     2.48700    -1.11146     0.72623
  augment   -11.49694   -11.49694   -11.49694    -0.00002    -0.00002    -0.00002
  Kinetic    58.85117    56.65862    55.40753     3.53493    -0.88159     0.90941
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.49697     0.49697     0.49697    -0.00000     0.00000     0.00000
  in kB      20.22628    20.22628    20.22628    -0.00000     0.00000     0.00000
  external pressure =       20.23 kB  Pullay stress =        0.00 kB


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

  length of vectors
     3.818376618  3.818376618  3.818376618     0.320750150  0.320750150  0.320750150


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.551E-06 0.551E-06 0.534E-06   -.765E-15 0.155E-14 -.178E-13   -.705E-16 -.497E-16 -.453E-16   0.129E-08 0.129E-08 0.129E-08
   -.551E-06 -.551E-06 -.534E-06   0.952E-15 -.214E-14 0.175E-13   0.664E-16 0.386E-16 0.405E-16   -.129E-08 -.129E-08 -.129E-08
 -----------------------------------------------------------------------------------------------
   0.455E-13 0.362E-13 0.242E-13   0.187E-15 -.585E-15 -.332E-15   -.416E-17 -.111E-16 -.486E-17   -.182E-14 -.195E-14 0.190E-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  =       -10.61902085 eV

  energy  without entropy=      -10.61902085  energy(sigma->0) =      -10.61902085



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


    POTLOK:  cpu time    0.3072: real time    0.2964


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


 stress matrix after NEB project (eV)
      0.49697     -0.00000      0.00000
     -0.00000      0.49697     -0.00000
      0.00000      0.00000      0.49697
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.860770    0.496966
     LOOP+:  cpu time    8.8384: real time    8.4051
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    42731. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        917. kBytes
   fftplans  :       2284. kBytes
   grid      :       5440. kBytes
   one-center:         12. kBytes
   wavefun   :       4078. kBytes



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

                  Total CPU time used (sec):        9.149
                            User time (sec):        9.107
                          System time (sec):        0.042
                         Elapsed time (sec):        8.933

                   Maximum memory used (kb):      100272.
                   Average memory used (kb):          N/A

                          Minor page faults:        19922
                          Major page faults:            2
                 Voluntary context switches:          934
