 vasp.6.4.2 20Jul23 (build Dec  6 2024 13:00:52) complex
 executed on             LinuxGNU date 2024.12.06  14:04:43
 running    1 mpi-ranks, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   ALGO = fast
   EDIFF = 2e-06
   ENCUT = 400
   GGA = pe
   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
  partial kinetic energy density 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

  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)


 POSCAR: # Compound: Si2. Old comment: Si2
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 4.1, (05/19/21)

 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 2.37   2 2.37   2 2.37   2 2.37
   2  0.250  0.250  0.250-   1 2.37   1 2.37   1 2.37   1 2.37

  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4653936800

  Lattice vectors:

 A1 = (   0.0000000000,   2.7326968400,   2.7326968400)
 A2 = (   2.7326968400,  -0.0000000000,   2.7326968400)
 A3 = (   2.7326968400,   2.7326968400,  -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 :      40.8135

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.732696840  2.732696840    -0.182969436  0.182969436  0.182969436
     2.732696840 -0.000000000  2.732696840     0.182969436 -0.182969436  0.182969436
     2.732696840  2.732696840 -0.000000000     0.182969436  0.182969436 -0.182969436

  length of vectors
     3.864616933  3.864616933  3.864616933     0.316912360  0.316912360  0.316912360

  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:    7    7    7

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.026138491  0.026138491  0.026138491     0.142857143  0.000000000  0.000000000
     0.026138491 -0.026138491  0.026138491     0.000000000  0.142857143  0.000000000
     0.026138491  0.026138491 -0.026138491     0.000000000  0.000000000  0.142857143

  Length of vectors
     0.045273194  0.045273194  0.045273194

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


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

 Found     20 irreducible k-points:

 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      8.000000
  0.285714  0.000000  0.000000      8.000000
  0.428571  0.000000  0.000000      8.000000
  0.142857  0.142857  0.000000      6.000000
  0.285714  0.142857  0.000000     24.000000
  0.428571  0.142857  0.000000     24.000000
 -0.428571  0.142857  0.000000     24.000000
 -0.285714  0.142857  0.000000     24.000000
 -0.142857  0.142857  0.000000     12.000000
  0.285714  0.285714  0.000000      6.000000
  0.428571  0.285714  0.000000     24.000000
 -0.428571  0.285714  0.000000     24.000000
 -0.285714  0.285714  0.000000     12.000000
  0.428571  0.428571  0.000000      6.000000
 -0.428571  0.428571  0.000000     12.000000
  0.428571  0.285714  0.142857     24.000000
 -0.428571  0.285714  0.142857     48.000000
 -0.428571  0.428571  0.142857     24.000000
 -0.285714  0.428571  0.142857     24.000000

 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.026138  0.026138  0.026138      8.000000
 -0.052277  0.052277  0.052277      8.000000
 -0.078415  0.078415  0.078415      8.000000
  0.000000  0.000000  0.052277      6.000000
 -0.026138  0.026138  0.078415     24.000000
 -0.052277  0.052277  0.104554     24.000000
  0.104554 -0.104554 -0.052277     24.000000
  0.078415 -0.078415 -0.026138     24.000000
  0.052277 -0.052277  0.000000     12.000000
  0.000000  0.000000  0.104554      6.000000
 -0.026138  0.026138  0.130692     24.000000
  0.130692 -0.130692 -0.026138     24.000000
  0.104554 -0.104554  0.000000     12.000000
  0.000000  0.000000  0.156831      6.000000
  0.156831 -0.156831  0.000000     12.000000
  0.000000  0.052277  0.104554     24.000000
  0.156831 -0.104554 -0.052277     48.000000
  0.182969 -0.130692 -0.026138     24.000000
  0.156831 -0.104554  0.000000     24.000000



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




 Dimension of arrays:
   k-points           NKPTS =     20   k-points in BZ     NKDIM =     20   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=   6752
   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   8.60,  8.60,  8.60 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.21, 17.21, 17.21 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
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   6.30  6.30  6.30*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  4; NELMDL= -5     # of ELM steps
   EDIFF  = 0.2E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.2E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.341E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  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;   METHOD = LEGACY
   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.               =      20.41       137.71
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.950977  1.797086 12.304529  0.904357
  Thomas-Fermi vector in A             =   2.079404

 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     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc
   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
   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

  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid

 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
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


  energy-cutoff  :      400.00
  volume of cell :       40.81
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.732696840  2.732696840    -0.182969436  0.182969436  0.182969436
     2.732696840 -0.000000000  2.732696840     0.182969436 -0.182969436  0.182969436
     2.732696840  2.732696840 -0.000000000     0.182969436  0.182969436 -0.182969436

  length of vectors
     3.864616933  3.864616933  3.864616933     0.316912360  0.316912360  0.316912360



 k-points in units of 2pi/SCALE and weight: # No comment
   0.00000000  0.00000000  0.00000000       0.003
  -0.02613849  0.02613849  0.02613849       0.023
  -0.05227698  0.05227698  0.05227698       0.023
  -0.07841547  0.07841547  0.07841547       0.023
   0.00000000  0.00000000  0.05227698       0.017
  -0.02613849  0.02613849  0.07841547       0.070
  -0.05227698  0.05227698  0.10455396       0.070
   0.10455396 -0.10455396 -0.05227698       0.070
   0.07841547 -0.07841547 -0.02613849       0.070
   0.05227698 -0.05227698  0.00000000       0.035
   0.00000000  0.00000000  0.10455396       0.017
  -0.02613849  0.02613849  0.13069245       0.070
   0.13069245 -0.13069245 -0.02613849       0.070
   0.10455396 -0.10455396  0.00000000       0.035
   0.00000000  0.00000000  0.15683095       0.017
   0.15683095 -0.15683095  0.00000000       0.035
   0.00000000  0.05227698  0.10455396       0.070
   0.15683095 -0.10455396 -0.05227698       0.140
   0.18296944 -0.13069245 -0.02613849       0.070
   0.15683095 -0.10455396  0.00000000       0.070

 k-points in reciprocal lattice and weights: # No comment
   0.00000000  0.00000000  0.00000000       0.003
   0.14285714  0.00000000  0.00000000       0.023
   0.28571429  0.00000000  0.00000000       0.023
   0.42857143  0.00000000  0.00000000       0.023
   0.14285714  0.14285714  0.00000000       0.017
   0.28571429  0.14285714  0.00000000       0.070
   0.42857143  0.14285714  0.00000000       0.070
  -0.42857143  0.14285714  0.00000000       0.070
  -0.28571429  0.14285714  0.00000000       0.070
  -0.14285714  0.14285714  0.00000000       0.035
   0.28571429  0.28571429  0.00000000       0.017
   0.42857143  0.28571429  0.00000000       0.070
  -0.42857143  0.28571429  0.00000000       0.070
  -0.28571429  0.28571429  0.00000000       0.035
   0.42857143  0.42857143  0.00000000       0.017
  -0.42857143  0.42857143  0.00000000       0.035
   0.42857143  0.28571429  0.14285714       0.070
  -0.42857143  0.28571429  0.14285714       0.140
  -0.42857143  0.42857143  0.14285714       0.070
  -0.28571429  0.42857143  0.14285714       0.070

 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
   1.36634842  1.36634842  1.36634842



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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     725
 k-point   2 :   0.1429 0.0000 0.0000  plane waves:     740
 k-point   3 :   0.2857 0.0000 0.0000  plane waves:     757
 k-point   4 :   0.4286 0.0000 0.0000  plane waves:     757
 k-point   5 :   0.1429 0.1429 0.0000  plane waves:     737
 k-point   6 :   0.2857 0.1429 0.0000  plane waves:     742
 k-point   7 :   0.4286 0.1429 0.0000  plane waves:     743
 k-point   8 :  -0.4286 0.1429 0.0000  plane waves:     745
 k-point   9 :  -0.2857 0.1429 0.0000  plane waves:     747
 k-point  10 :  -0.1429 0.1429 0.0000  plane waves:     749
 k-point  11 :   0.2857 0.2857 0.0000  plane waves:     729
 k-point  12 :   0.4286 0.2857 0.0000  plane waves:     749
 k-point  13 :  -0.4286 0.2857 0.0000  plane waves:     735
 k-point  14 :  -0.2857 0.2857 0.0000  plane waves:     736
 k-point  15 :   0.4286 0.4286 0.0000  plane waves:     745
 k-point  16 :  -0.4286 0.4286 0.0000  plane waves:     738
 k-point  17 :   0.4286 0.2857 0.1429  plane waves:     749
 k-point  18 :  -0.4286 0.2857 0.1429  plane waves:     735
 k-point  19 :  -0.4286 0.4286 0.1429  plane waves:     743
 k-point  20 :  -0.2857 0.4286 0.1429  plane waves:     735

 maximum and minimum number of plane-waves per node :       757      725

 maximum number of plane-waves:       757
 maximum index in each direction:
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -6


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


 total amount of memory used by VASP MPI-rank0    43181. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        993. kBytes
   fftplans  :       2284. kBytes
   grid      :       5440. kBytes
   one-center:         12. kBytes
   wavefun   :       4452. 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         6363 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.515
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0002: real time      0.0002


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.0231: real time      0.0226
    SETDIJ:  cpu time      0.1453: real time      0.1425
     EDDAV:  cpu time      0.1176: real time      0.1151
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2862: real time      0.2803

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.4413349E+01  (-0.2732944E+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 =         3.29921134
  Ewald energy   TEWEN  =      -227.08335630
  -Hartree energ DENC   =       -11.29554672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45544352
  PAW double counting   =       176.06834157     -140.86953430
  entropy T*S    EENTRO =        -0.00064170
  eigenvalues    EBANDS =        16.61882598
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.41334880 eV

  energy without entropy =        4.41399051  energy(sigma->0) =        4.41366966


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




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


     EDDAV:  cpu time      0.1686: real time      0.1650
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.1691: real time      0.1654

 eigenvalue-minimisations  :  1132
 total energy-change (2. order) :-0.1458423E+02  (-0.1402711E+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 =         3.29921134
  Ewald energy   TEWEN  =      -227.08335630
  -Hartree energ DENC   =       -11.29554672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45544352
  PAW double counting   =       176.06834157     -140.86953430
  entropy T*S    EENTRO =        -0.00045334
  eigenvalues    EBANDS =         2.03441092
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.17087789 eV

  energy without entropy =      -10.17042455  energy(sigma->0) =      -10.17065122


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




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


     EDDAV:  cpu time      0.1363: real time      0.1333
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1365: real time      0.1335

 eigenvalue-minimisations  :   906
 total energy-change (2. order) :-0.3185246E+00  (-0.3163250E+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 =         3.29921134
  Ewald energy   TEWEN  =      -227.08335630
  -Hartree energ DENC   =       -11.29554672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45544352
  PAW double counting   =       176.06834157     -140.86953430
  entropy T*S    EENTRO =        -0.00024688
  eigenvalues    EBANDS =         1.71567989
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.48940246 eV

  energy without entropy =      -10.48915558  energy(sigma->0) =      -10.48927902


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




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


     EDDAV:  cpu time      0.1593: real time      0.1558
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1595: real time      0.1560

 eigenvalue-minimisations  :  1086
 total energy-change (2. order) :-0.1858051E-02  (-0.1857810E-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 =         3.29921134
  Ewald energy   TEWEN  =      -227.08335630
  -Hartree energ DENC   =       -11.29554672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45544352
  PAW double counting   =       176.06834157     -140.86953430
  entropy T*S    EENTRO =        -0.00024688
  eigenvalues    EBANDS =         1.71382184
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.49126051 eV

  energy without entropy =      -10.49101363  energy(sigma->0) =      -10.49113707


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




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


     EDDAV:  cpu time      0.1443: real time      0.1411
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0095: real time      0.0093
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.1545: real time      0.1511

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.6968923E-05  (-0.6968784E-05)
 number of electron       8.0000001 magnetization      -0.5331340
 augmentation part       -0.4709115 magnetization      -0.5453794

 Broyden mixing:
  rms(total) = 0.59667E+00    rms(broyden)= 0.59667E+00
  rms(prec ) = 0.99841E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29921134
  Ewald energy   TEWEN  =      -227.08335630
  -Hartree energ DENC   =       -11.29554672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45544352
  PAW double counting   =       176.06834157     -140.86953430
  entropy T*S    EENTRO =        -0.00024688
  eigenvalues    EBANDS =         1.71381488
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.49126748 eV

  energy without entropy =      -10.49102060  energy(sigma->0) =      -10.49114404


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




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


    POTLOK:  cpu time      0.0246: real time      0.0241
    SETDIJ:  cpu time      0.1423: real time      0.1392
    EDDIAG:  cpu time      0.0289: real time      0.0282
  RMM-DIIS:  cpu time      0.0900: real time      0.0881
    ORTHCH:  cpu time      0.0012: real time      0.0012
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0080: real time      0.0078
    MIXING:  cpu time      0.0018: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      0.2969: real time      0.2905

 eigenvalue-minimisations  :   726
 total energy-change (2. order) :-0.3720842E+00  (-0.8791736E-02)
 number of electron       8.0000001 magnetization       0.4156680
 augmentation part       -0.4633999 magnetization       0.4169666

 Broyden mixing:
  rms(total) = 0.32335E+00    rms(broyden)= 0.32335E+00
  rms(prec ) = 0.57533E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  0.8101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29921134
  Ewald energy   TEWEN  =      -227.08335630
  -Hartree energ DENC   =       -12.76366832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.42944196
  PAW double counting   =       368.54694050     -333.45948760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.89495817
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.86335170 eV

  energy without entropy =      -10.86335170  energy(sigma->0) =      -10.86335170


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




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


    POTLOK:  cpu time      0.0253: real time      0.0258
    SETDIJ:  cpu time      0.1511: real time      0.1479
    EDDIAG:  cpu time      0.0305: real time      0.0298
  RMM-DIIS:  cpu time      0.0915: real time      0.0895
    ORTHCH:  cpu time      0.0013: real time      0.0013
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0084: real time      0.0082
    MIXING:  cpu time      0.0006: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.3086: real time      0.3031

 eigenvalue-minimisations  :   751
 total energy-change (2. order) : 0.3178608E-01  (-0.4429631E-02)
 number of electron       8.0000001 magnetization       0.0923693
 augmentation part       -0.4596807 magnetization       0.0933897

 Broyden mixing:
  rms(total) = 0.19446E+00    rms(broyden)= 0.19446E+00
  rms(prec ) = 0.28470E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1397
  1.5777  0.7018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29921134
  Ewald energy   TEWEN  =      -227.08335630
  -Hartree energ DENC   =       -14.08685572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.21955697
  PAW double counting   =       608.53636811     -573.52133608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.11246754
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.83156562 eV

  energy without entropy =      -10.83156562  energy(sigma->0) =      -10.83156562


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




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


    POTLOK:  cpu time      0.0227: real time      0.0222
    SETDIJ:  cpu time      0.1476: real time      0.1444
    EDDIAG:  cpu time      0.0288: real time      0.0281
  RMM-DIIS:  cpu time      0.0942: real time      0.0921
    ORTHCH:  cpu time      0.0012: real time      0.0011
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0077: real time      0.0076
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.3029: real time      0.2963

 eigenvalue-minimisations  :   766
 total energy-change (2. order) :-0.7659393E-02  (-0.2382318E-02)
 number of electron       8.0000001 magnetization      -0.0064916
 augmentation part       -0.4571792 magnetization      -0.0058122

 Broyden mixing:
  rms(total) = 0.59107E-01    rms(broyden)= 0.59107E-01
  rms(prec ) = 0.66295E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3116
  2.5190  0.7905  0.6253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29921134
  Ewald energy   TEWEN  =      -227.08335630
  -Hartree energ DENC   =       -15.09095059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06776138
  PAW double counting   =       822.60505602     -787.64250876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.00959220
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.83922501 eV

  energy without entropy =      -10.83922501  energy(sigma->0) =      -10.83922501


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




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


    POTLOK:  cpu time      0.0236: real time      0.0231
    SETDIJ:  cpu time      0.1486: real time      0.1456
    EDDIAG:  cpu time      0.0290: real time      0.0286
  RMM-DIIS:  cpu time      0.1037: real time      0.1017
    ORTHCH:  cpu time      0.0011: real time      0.0011
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0085: real time      0.0083
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3152: real time      0.3091

 eigenvalue-minimisations  :   821
 total energy-change (2. order) :-0.5645676E-03  (-0.2255395E-03)
 number of electron       8.0000001 magnetization       0.0010651
 augmentation part       -0.4573461 magnetization       0.0013198

 Broyden mixing:
  rms(total) = 0.10874E-01    rms(broyden)= 0.10874E-01
  rms(prec ) = 0.22540E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1998
  2.4869  0.8943  0.7570  0.6610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29921134
  Ewald energy   TEWEN  =      -227.08335630
  -Hartree energ DENC   =       -15.16961826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05287779
  PAW double counting   =       843.33220658     -808.36815123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.07130362
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.83978958 eV

  energy without entropy =      -10.83978958  energy(sigma->0) =      -10.83978958


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




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


    POTLOK:  cpu time      0.0272: real time      0.0270
    SETDIJ:  cpu time      0.1481: real time      0.1452
    EDDIAG:  cpu time      0.0282: real time      0.0275
  RMM-DIIS:  cpu time      0.0974: real time      0.0955
    ORTHCH:  cpu time      0.0010: real time      0.0010
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0077: real time      0.0076
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3103: real time      0.3046

 eigenvalue-minimisations  :   793
 total energy-change (2. order) :-0.4509704E-03  (-0.6144262E-04)
 number of electron       8.0000001 magnetization       0.0011297
 augmentation part       -0.4577517 magnetization       0.0011188

 Broyden mixing:
  rms(total) = 0.66770E-02    rms(broyden)= 0.66770E-02
  rms(prec ) = 0.91251E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2354
  2.4188  1.5948  0.8016  0.7164  0.6452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29921134
  Ewald energy   TEWEN  =      -227.08335630
  -Hartree energ DENC   =       -15.15267727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05092206
  PAW double counting   =       842.36934375     -807.39242003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.03908757
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84024055 eV

  energy without entropy =      -10.84024055  energy(sigma->0) =      -10.84024055


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




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


    POTLOK:  cpu time      0.0238: real time      0.0234
    SETDIJ:  cpu time      0.1450: real time      0.1421
    EDDIAG:  cpu time      0.0288: real time      0.0282
  RMM-DIIS:  cpu time      0.0983: real time      0.0964
    ORTHCH:  cpu time      0.0013: real time      0.0013
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0080: real time      0.0078
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3060: real time      0.3000

 eigenvalue-minimisations  :   829
 total energy-change (2. order) :-0.1005774E-03  (-0.1835132E-04)
 number of electron       8.0000001 magnetization      -0.0003710
 augmentation part       -0.4578459 magnetization      -0.0002834

 Broyden mixing:
  rms(total) = 0.54860E-02    rms(broyden)= 0.54860E-02
  rms(prec ) = 0.61510E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3865
  2.4806  2.4806  1.3545  0.7822  0.6252  0.5961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29921134
  Ewald energy   TEWEN  =      -227.08335630
  -Hartree energ DENC   =       -15.16456818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.04843521
  PAW double counting   =       841.67927463     -806.70056476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.04660489
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84034113 eV

  energy without entropy =      -10.84034113  energy(sigma->0) =      -10.84034113


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




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


    POTLOK:  cpu time      0.0234: real time      0.0229
    SETDIJ:  cpu time      0.1468: real time      0.1440
    EDDIAG:  cpu time      0.0288: real time      0.0283
  RMM-DIIS:  cpu time      0.1038: real time      0.1018
    ORTHCH:  cpu time      0.0011: real time      0.0011
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0080: real time      0.0078
    MIXING:  cpu time      0.0007: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3127: real time      0.3066

 eigenvalue-minimisations  :   843
 total energy-change (2. order) :-0.4353215E-05  (-0.4096435E-05)
 number of electron       8.0000001 magnetization      -0.0006835
 augmentation part       -0.4579004 magnetization      -0.0006176

 Broyden mixing:
  rms(total) = 0.35667E-02    rms(broyden)= 0.35667E-02
  rms(prec ) = 0.37914E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4938
  2.8400  2.8400  1.9198  0.8035  0.7156  0.7156  0.6219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29921134
  Ewald energy   TEWEN  =      -227.08335630
  -Hartree energ DENC   =       -15.17328902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.04732312
  PAW double counting   =       838.22988247     -803.25114241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.05417909
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84034548 eV

  energy without entropy =      -10.84034548  energy(sigma->0) =      -10.84034548


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




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


    POTLOK:  cpu time      0.0223: real time      0.0219
    SETDIJ:  cpu time      0.1441: real time      0.1412
    EDDIAG:  cpu time      0.0286: real time      0.0281
  RMM-DIIS:  cpu time      0.1006: real time      0.0986
    ORTHCH:  cpu time      0.0011: real time      0.0010
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0074: real time      0.0072
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.3049: real time      0.2989

 eigenvalue-minimisations  :   806
 total energy-change (2. order) :-0.1244225E-04  (-0.2273670E-05)
 number of electron       8.0000001 magnetization      -0.0001071
 augmentation part       -0.4579087 magnetization      -0.0000865

 Broyden mixing:
  rms(total) = 0.39100E-03    rms(broyden)= 0.39100E-03
  rms(prec ) = 0.43032E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4989
  3.1922  2.6814  2.1836  0.9222  0.9222  0.7955  0.6746  0.6193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29921134
  Ewald energy   TEWEN  =      -227.08335630
  -Hartree energ DENC   =       -15.17693520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.04724902
  PAW double counting   =       833.28064631     -798.30202048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.05785297
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84035792 eV

  energy without entropy =      -10.84035792  energy(sigma->0) =      -10.84035792


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




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0226: real time      0.0222
    SETDIJ:  cpu time      0.1460: real time      0.1432
    EDDIAG:  cpu time      0.0286: real time      0.0280
  RMM-DIIS:  cpu time      0.0830: real time      0.0814
    ORTHCH:  cpu time      0.0019: real time      0.0019
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2823: real time      0.2768

 eigenvalue-minimisations  :   668
 total energy-change (2. order) :-0.5745666E-06  (-0.3131601E-06)
 number of electron       8.0000001 magnetization      -0.0001071
 augmentation part       -0.4579087 magnetization      -0.0000865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29921134
  Ewald energy   TEWEN  =      -227.08335630
  -Hartree energ DENC   =       -15.17746324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.04714795
  PAW double counting   =       833.38050663     -798.40175893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.05815749
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84035850 eV

  energy without entropy =      -10.84035850  energy(sigma->0) =      -10.84035850


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4560       2 -83.4560



 E-fermi :   6.0186     XC(G=0):  -9.3324     alpha+bet :-11.7532

 Fermi energy:         6.0185653692

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1899      1.00000
      2       5.6380      1.00000
      3       5.6380      1.00000
      4       5.6380      1.00000
      5       8.1944      0.00000
      6       8.1944      0.00000
      7       8.1944      0.00000
      8       8.7927      0.00000
      9      13.3487      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.9281      1.00000
      2       3.7168      1.00000
      3       5.2877      1.00000
      4       5.2877      1.00000
      5       8.0214      0.00000
      6       8.7067      0.00000
      7       8.7067      0.00000
      8      10.5035      0.00000
      9      12.7987      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.1745      1.00000
      2       1.1307      1.00000
      3       4.7793      1.00000
      4       4.7793      1.00000
      5       7.4786      0.00000
      6       9.1630      0.00000
      7       9.1630      0.00000
      8      12.9648      0.00000
      9      13.0787      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.1549      1.00000
      2      -0.8672      1.00000
      3       4.4938      1.00000
      4       4.4938      1.00000
      5       7.1528      0.00000
      6       9.0239      0.00000
      7       9.0239      0.00000
      8      13.4001      0.00000
      9      15.0671      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.8395      1.00000
      2       3.9914      1.00000
      3       4.6860      1.00000
      4       4.6860      1.00000
      5       7.5243      0.00000
      6       9.5750      0.00000
      7       9.5750      0.00000
      8       9.9410      0.00000
      9      12.0552      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.2424      1.00000
      2       1.9030      1.00000
      3       4.1040      1.00000
      4       4.1518      1.00000
      5       7.7131      0.00000
      6       9.4725      0.00000
      7      10.1986      0.00000
      8      10.3538      0.00000
      9      13.6643      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.2519      1.00000
      2      -0.2455      1.00000
      3       3.4244      1.00000
      4       3.9644      1.00000
      5       7.7706      0.00000
      6       9.4198      0.00000
      7      10.1530      0.00000
      8      11.3880      0.00000
      9      15.0573      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -3.7063      1.00000
      2      -1.0922      1.00000
      3       3.0180      1.00000
      4       4.1575      1.00000
      5       7.8588      0.00000
      6       9.3420      0.00000
      7       9.7658      0.00000
      8      13.7406      0.00000
      9      14.2657      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.6134      1.00000
      2       0.4228      1.00000
      3       3.0266      1.00000
      4       4.6621      1.00000
      5       8.2439      0.00000
      6       9.5236      0.00000
      7       9.5479      0.00000
      8      12.2152      0.00000
      9      12.3826      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.4989      1.00000
      2       2.5137      1.00000
      3       3.7123      1.00000
      4       5.2449      1.00000
      5       8.6349      0.00000
      6       8.9164      0.00000
      7       9.1651      0.00000
      8      11.1871      0.00000
      9      11.8588      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -4.8052      1.00000
      2       1.4860      1.00000
      3       3.5398      1.00000
      4       3.5398      1.00000
      5       6.5917      0.00000
      6       8.2638      0.00000
      7      11.9615      0.00000
      8      11.9615      0.00000
      9      14.2636      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.9177      1.00000
      2       0.0054      1.00000
      3       2.5799      1.00000
      4       3.2835      1.00000
      5       6.8746      0.00000
      6       8.3461      0.00000
      7      12.1714      0.00000
      8      12.3616      0.00000
      9      16.4703      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.0195      1.00000
      2      -1.1498      1.00000
      3       1.6438      1.00000
      4       3.4488      1.00000
      5       7.1121      0.00000
      6      10.5619      0.00000
      7      11.8725      0.00000
      8      11.9059      0.00000
      9      14.6129      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.6572      1.00000
      2      -0.4115      1.00000
      3       1.5728      1.00000
      4       3.9883      1.00000
      5       7.7044      0.00000
      6      11.0501      0.00000
      7      11.3868      0.00000
      8      12.1556      0.00000
      9      12.5175      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -3.1448      1.00000
      2      -0.9796      1.00000
      3       2.9175      1.00000
      4       2.9175      1.00000
      5       6.2453      0.00000
      6       6.7621      0.00000
      7      14.5779      0.00000
      8      14.5779      0.00000
      9      16.8812      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -2.2128      1.00000
      2      -1.9237      1.00000
      3       2.0454      1.00000
      4       2.9779      1.00000
      5       6.5458      0.00000
      6       7.7852      0.00000
      7      14.3575      0.00000
      8      14.7702      0.00000
      9      15.0067      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -4.5022      1.00000
      2       0.7659      1.00000
      3       2.5836      1.00000
      4       3.8830      1.00000
      5       8.2163      0.00000
      6       9.4544      0.00000
      7       9.7478      0.00000
      8      11.7207      0.00000
      9      13.8186      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -3.4800      1.00000
      2      -0.7387      1.00000
      3       2.0156      1.00000
      4       3.3584      1.00000
      5       8.6983      0.00000
      6       9.1035      0.00000
      7      11.0669      0.00000
      8      12.1723      0.00000
      9      13.8958      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.9452      1.00000
      2      -1.0664      1.00000
      3       2.1098      1.00000
      4       2.5152      1.00000
      5       7.8549      0.00000
      6       8.2251      0.00000
      7      11.7311      0.00000
      8      14.2070      0.00000
      9      14.7039      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.5189      1.00000
      2      -1.4560      1.00000
      3       1.4856      1.00000
      4       2.6049      1.00000
      5       8.3768      0.00000
      6      10.4685      0.00000
      7      11.2203      0.00000
      8      11.3754      0.00000
      9      14.6183      0.00000
 Fermi energy:         6.0185653692

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1899      1.00000
      2       5.6379      1.00000
      3       5.6379      1.00000
      4       5.6379      1.00000
      5       8.1945      0.00000
      6       8.1945      0.00000
      7       8.1945      0.00000
      8       8.7927      0.00000
      9      13.3647      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.9281      1.00000
      2       3.7168      1.00000
      3       5.2876      1.00000
      4       5.2876      1.00000
      5       8.0214      0.00000
      6       8.7067      0.00000
      7       8.7067      0.00000
      8      10.5034      0.00000
      9      12.7988      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.1745      1.00000
      2       1.1306      1.00000
      3       4.7792      1.00000
      4       4.7792      1.00000
      5       7.4785      0.00000
      6       9.1630      0.00000
      7       9.1630      0.00000
      8      12.9639      0.00000
      9      13.0788      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.1549      1.00000
      2      -0.8672      1.00000
      3       4.4937      1.00000
      4       4.4937      1.00000
      5       7.1528      0.00000
      6       9.0240      0.00000
      7       9.0240      0.00000
      8      13.4000      0.00000
      9      15.0666      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.8395      1.00000
      2       3.9913      1.00000
      3       4.6859      1.00000
      4       4.6859      1.00000
      5       7.5244      0.00000
      6       9.5750      0.00000
      7       9.5750      0.00000
      8       9.9409      0.00000
      9      12.0552      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.2425      1.00000
      2       1.9029      1.00000
      3       4.1039      1.00000
      4       4.1517      1.00000
      5       7.7131      0.00000
      6       9.4726      0.00000
      7      10.1986      0.00000
      8      10.3539      0.00000
      9      13.6643      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.2519      1.00000
      2      -0.2456      1.00000
      3       3.4243      1.00000
      4       3.9643      1.00000
      5       7.7706      0.00000
      6       9.4198      0.00000
      7      10.1531      0.00000
      8      11.3880      0.00000
      9      15.0572      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -3.7064      1.00000
      2      -1.0922      1.00000
      3       3.0179      1.00000
      4       4.1574      1.00000
      5       7.8588      0.00000
      6       9.3419      0.00000
      7       9.7659      0.00000
      8      13.7406      0.00000
      9      14.2663      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.6135      1.00000
      2       0.4228      1.00000
      3       3.0265      1.00000
      4       4.6620      1.00000
      5       8.2440      0.00000
      6       9.5237      0.00000
      7       9.5479      0.00000
      8      12.2151      0.00000
      9      12.3826      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.4989      1.00000
      2       2.5136      1.00000
      3       3.7122      1.00000
      4       5.2448      1.00000
      5       8.6349      0.00000
      6       8.9165      0.00000
      7       9.1650      0.00000
      8      11.1871      0.00000
      9      11.8589      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -4.8052      1.00000
      2       1.4859      1.00000
      3       3.5398      1.00000
      4       3.5398      1.00000
      5       6.5917      0.00000
      6       8.2638      0.00000
      7      11.9615      0.00000
      8      11.9615      0.00000
      9      14.2635      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.9177      1.00000
      2       0.0053      1.00000
      3       2.5798      1.00000
      4       3.2834      1.00000
      5       6.8746      0.00000
      6       8.3461      0.00000
      7      12.1714      0.00000
      8      12.3616      0.00000
      9      16.4861      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.0195      1.00000
      2      -1.1498      1.00000
      3       1.6437      1.00000
      4       3.4488      1.00000
      5       7.1121      0.00000
      6      10.5618      0.00000
      7      11.8726      0.00000
      8      11.9059      0.00000
      9      14.5921      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.6572      1.00000
      2      -0.4116      1.00000
      3       1.5728      1.00000
      4       3.9883      1.00000
      5       7.7045      0.00000
      6      11.0501      0.00000
      7      11.3866      0.00000
      8      12.1556      0.00000
      9      12.5175      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -3.1449      1.00000
      2      -0.9797      1.00000
      3       2.9175      1.00000
      4       2.9175      1.00000
      5       6.2453      0.00000
      6       6.7621      0.00000
      7      14.5779      0.00000
      8      14.5779      0.00000
      9      16.8611      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -2.2128      1.00000
      2      -1.9238      1.00000
      3       2.0453      1.00000
      4       2.9778      1.00000
      5       6.5458      0.00000
      6       7.7852      0.00000
      7      14.3576      0.00000
      8      14.7703      0.00000
      9      15.0096      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -4.5023      1.00000
      2       0.7658      1.00000
      3       2.5836      1.00000
      4       3.8829      1.00000
      5       8.2163      0.00000
      6       9.4544      0.00000
      7       9.7478      0.00000
      8      11.7207      0.00000
      9      13.8186      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -3.4800      1.00000
      2      -0.7388      1.00000
      3       2.0156      1.00000
      4       3.3583      1.00000
      5       8.6983      0.00000
      6       9.1035      0.00000
      7      11.0669      0.00000
      8      12.1723      0.00000
      9      13.8958      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.9453      1.00000
      2      -1.0664      1.00000
      3       2.1098      1.00000
      4       2.5152      1.00000
      5       7.8549      0.00000
      6       8.2251      0.00000
      7      11.7311      0.00000
      8      14.2070      0.00000
      9      14.7039      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.5190      1.00000
      2      -1.4560      1.00000
      3       1.4856      1.00000
      4       2.6048      1.00000
      5       8.3768      0.00000
      6      10.4684      0.00000
      7      11.2203      0.00000
      8      11.3754      0.00000
      9      14.6183      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
 18.435  25.720  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.720  35.888  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.180  -0.000  -0.000   7.790  -0.000  -0.000
 -0.000  -0.000  -0.000   4.180  -0.000  -0.000   7.790  -0.000
 -0.000  -0.000  -0.000  -0.000   4.180  -0.000  -0.000   7.790
 -0.000  -0.000   7.790  -0.000  -0.000  14.527  -0.000  -0.000
 -0.000  -0.000  -0.000   7.790  -0.000  -0.000  14.527  -0.000
 -0.000  -0.000  -0.000  -0.000   7.790  -0.000  -0.000  14.527
 pseudopotential strength for first ion, spin component:           2
 18.435  25.720  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.720  35.888  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.180  -0.000  -0.000   7.790  -0.000  -0.000
 -0.000  -0.000  -0.000   4.180  -0.000  -0.000   7.790  -0.000
 -0.000  -0.000  -0.000  -0.000   4.180  -0.000  -0.000   7.790
 -0.000  -0.000   7.790  -0.000  -0.000  14.527  -0.000  -0.000
 -0.000  -0.000  -0.000   7.790  -0.000  -0.000  14.527  -0.000
 -0.000  -0.000  -0.000  -0.000   7.790  -0.000  -0.000  14.527
 total augmentation occupancy for first ion, spin component:           1
  5.550  -2.074   0.000   0.000   0.000   0.000   0.000   0.000
 -2.074   0.889   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   2.909  -0.000   0.000  -0.650   0.000  -0.000
  0.000   0.000  -0.000   2.909   0.000   0.000  -0.650   0.000
  0.000   0.000   0.000  -0.000   2.909  -0.000   0.000  -0.650
  0.000  -0.000  -0.650   0.000  -0.000   0.154  -0.000  -0.000
  0.000  -0.000   0.000  -0.650   0.000   0.000   0.154   0.000
  0.000  -0.000  -0.000   0.000  -0.650   0.000   0.000   0.154
 total augmentation occupancy for first ion, spin component:           2
  0.002  -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      0.0085: real time      0.0083
    FORLOC:  cpu time      0.0004: real time      0.0004
    FORNL :  cpu time      0.0206: real time      0.0202
    STRESS:  cpu time      0.0434: real time      0.0425
    FORCOR:  cpu time      0.0221: real time      0.0217
    FORHAR:  cpu time      0.0024: real time      0.0024
    MIXING:  cpu time      0.0009: real time      0.0009
    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     3.29921     3.29921     3.29921
  Ewald     -75.69449   -75.69449   -75.69449     0.00000     0.00000     0.00000
  Hartree     5.05894     5.05894     5.05894     0.00000     0.00000     0.00000
  E(xc)     -25.26017   -25.26017   -25.26017    -0.00000    -0.00000    -0.00000
  Local     -29.50696   -29.50696   -29.50696     0.00002     0.00002     0.00002
  n-local    78.69760    79.69268    73.99453     2.25725    -1.15355     0.63578
  augment   -11.63716   -11.63716   -11.63716    -0.00002    -0.00002    -0.00002
  Kinetic    58.29668    56.15130    54.51808     3.52920    -0.83356     0.97101
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04301     0.04301     0.04301     0.00000    -0.00000     0.00000
  in kB       1.68825     1.68825     1.68825     0.00000    -0.00000     0.00000
  external pressure =        1.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       40.81
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.732696840  2.732696840    -0.182969436  0.182969436  0.182969436
     2.732696840 -0.000000000  2.732696840     0.182969436 -0.182969436  0.182969436
     2.732696840  2.732696840 -0.000000000     0.182969436  0.182969436 -0.182969436

  length of vectors
     3.864616933  3.864616933  3.864616933     0.316912360  0.316912360  0.316912360


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.876E-06 0.876E-06 0.927E-06   0.189E-14 0.365E-14 0.399E-15   -.416E-16 -.278E-16 -.139E-16   0.422E-09 0.422E-09 0.422E-09
   -.876E-06 -.876E-06 -.927E-06   -.194E-14 -.369E-14 -.103E-14   0.833E-16 0.486E-16 0.000E+00   -.422E-09 -.422E-09 -.422E-09
 -----------------------------------------------------------------------------------------------
   0.473E-13 0.394E-13 0.226E-13   -.520E-16 -.420E-16 -.628E-15   0.416E-16 0.208E-16 -.139E-16   -.605E-14 -.453E-14 0.688E-15


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      1.36635      1.36635      1.36635         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  =       -10.84035850 eV

  energy  without entropy=      -10.84035850  energy(sigma->0) =      -10.84035850



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


    POTLOK:  cpu time      0.1674: real time      0.1640


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


 stress matrix after NEB project (eV)
      0.04301      0.00000      0.00000
      0.00000      0.04301      0.00000
      0.00000     -0.00000      0.04301
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.074489    0.043006
     LOOP+:  cpu time      4.0564: real time      3.9755
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    43181. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        993. kBytes
   fftplans  :       2284. kBytes
   grid      :       5440. kBytes
   one-center:         12. kBytes
   wavefun   :       4452. kBytes



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

                  Total CPU time used (sec):        4.697
                            User time (sec):        4.595
                          System time (sec):        0.103
                         Elapsed time (sec):        4.817

                   Maximum memory used (kb):       99720.
                   Average memory used (kb):          N/A

                          Minor page faults:        21885
                          Major page faults:            4
                 Voluntary context switches:         1278
