 vasp.6.4.2 20Jul23 (build Dec  6 2024 13:00:52) complex
 executed on             LinuxGNU date 2024.12.06  14:04:07
 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
   EDIFFG = -0.03
   ENCUT = 250
   GGA = pe
   IBRION = 2
   ISIF = 3
   ISMEAR = 0
   ISPIN = 2
   LASPH = .TRUE.
   LCHARG = .FALSE.
   LREAL = .FALSE.
   LVHAR = .TRUE.
   LWAVE = .FALSE.
   NEDOS = 100
   NELM = 200
   NELMIN = 4
   NSW = 60
   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=    0.0052 (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 Conjugate-Gradient optimizer
 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:    7    7    7

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.026455026  0.026455026  0.026455026     0.142857143  0.000000000  0.000000000
     0.026455026 -0.026455026  0.026455026     0.000000000  0.142857143  0.000000000
     0.026455026  0.026455026 -0.026455026     0.000000000  0.000000000  0.142857143

  Length of vectors
     0.045821450  0.045821450  0.045821450

  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
 -0.026455  0.026455  0.026455      8.000000
 -0.052910  0.052910  0.052910      8.000000
 -0.079365  0.079365  0.079365      8.000000
  0.000000  0.000000  0.052910      6.000000
 -0.026455  0.026455  0.079365     24.000000
 -0.052910  0.052910  0.105820     24.000000
  0.105820 -0.105820 -0.052910     24.000000
  0.079365 -0.079365 -0.026455     24.000000
  0.052910 -0.052910  0.000000     12.000000
  0.000000  0.000000  0.105820      6.000000
 -0.026455  0.026455  0.132275     24.000000
  0.132275 -0.132275 -0.026455     24.000000
  0.105820 -0.105820  0.000000     12.000000
  0.000000  0.000000  0.158730      6.000000
  0.158730 -0.158730  0.000000     12.000000
  0.000000  0.052910  0.105820     24.000000
  0.158730 -0.105820 -0.052910     48.000000
  0.185185 -0.132275 -0.026455     24.000000
  0.158730 -0.105820  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 =   4096
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3678
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   16
   dimension x,y,z NGXF=    32 NGYF=   32 NGZF=   32
   support grid    NGXF=    32 NGYF=   32 NGZF=   32
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of   6.97,  6.97,  6.97 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  13.93, 13.93, 13.93 a.u.

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

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  250.0 eV  18.37 Ry    4.29 a.u.   4.92  4.92  4.92*2*pi/ulx,y,z
   ENINI  =  250.0     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 = -.3E-01   stopping-criterion for IOM
   NSW    =     60    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     60    inner block; outer block
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    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  = 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 = 0.0010     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     =    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


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


 conjugate gradient relaxation of ions
 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  :      250.00
  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       0.003
  -0.02645503  0.02645503  0.02645503       0.023
  -0.05291005  0.05291005  0.05291005       0.023
  -0.07936508  0.07936508  0.07936508       0.023
   0.00000000  0.00000000  0.05291005       0.017
  -0.02645503  0.02645503  0.07936508       0.070
  -0.05291005  0.05291005  0.10582011       0.070
   0.10582011 -0.10582011 -0.05291005       0.070
   0.07936508 -0.07936508 -0.02645503       0.070
   0.05291005 -0.05291005  0.00000000       0.035
   0.00000000  0.00000000  0.10582011       0.017
  -0.02645503  0.02645503  0.13227513       0.070
   0.13227513 -0.13227513 -0.02645503       0.070
   0.10582011 -0.10582011  0.00000000       0.035
   0.00000000  0.00000000  0.15873016       0.017
   0.15873016 -0.15873016  0.00000000       0.035
   0.00000000  0.05291005  0.10582011       0.070
   0.15873016 -0.10582011 -0.05291005       0.140
   0.18518519 -0.13227513 -0.02645503       0.070
   0.15873016 -0.10582011  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
   1.35000000  1.35000000  1.35000000



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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     339
 k-point   2 :   0.1429 0.0000 0.0000  plane waves:     338
 k-point   3 :   0.2857 0.0000 0.0000  plane waves:     353
 k-point   4 :   0.4286 0.0000 0.0000  plane waves:     356
 k-point   5 :   0.1429 0.1429 0.0000  plane waves:     347
 k-point   6 :   0.2857 0.1429 0.0000  plane waves:     350
 k-point   7 :   0.4286 0.1429 0.0000  plane waves:     349
 k-point   8 :  -0.4286 0.1429 0.0000  plane waves:     359
 k-point   9 :  -0.2857 0.1429 0.0000  plane waves:     356
 k-point  10 :  -0.1429 0.1429 0.0000  plane waves:     349
 k-point  11 :   0.2857 0.2857 0.0000  plane waves:     347
 k-point  12 :   0.4286 0.2857 0.0000  plane waves:     346
 k-point  13 :  -0.4286 0.2857 0.0000  plane waves:     359
 k-point  14 :  -0.2857 0.2857 0.0000  plane waves:     357
 k-point  15 :   0.4286 0.4286 0.0000  plane waves:     351
 k-point  16 :  -0.4286 0.4286 0.0000  plane waves:     359
 k-point  17 :   0.4286 0.2857 0.1429  plane waves:     350
 k-point  18 :  -0.4286 0.2857 0.1429  plane waves:     355
 k-point  19 :  -0.4286 0.4286 0.1429  plane waves:     354
 k-point  20 :  -0.2857 0.4286 0.1429  plane waves:     357

 maximum and minimum number of plane-waves per node :       359      338

 maximum number of plane-waves:       359
 maximum index in each direction:
   IXMAX=    5   IYMAX=    4   IZMAX=    4
   IXMIN=   -5   IYMIN=   -5   IZMIN=   -5


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


 total amount of memory used by VASP MPI-rank0    36636. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        471. kBytes
   fftplans  :       1184. kBytes
   grid      :       2809. kBytes
   one-center:         12. kBytes
   wavefun   :       2160. kBytes

     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 32   NGY  = 32   NGZ  = 32)
  gives a total of    729 points

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


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


 Maximum index for augmentation-charges         3367 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0002: real time      0.0002


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




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


    POTLOK:  cpu time      0.0116: real time      0.0116
    SETDIJ:  cpu time      0.1397: real time      0.1368
     EDDAV:  cpu time      0.0957: real time      0.0973
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2473: real time      0.2461

 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.1147113E+01  (-0.2313884E+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 =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.31209828
  PAW double counting   =       176.06834157     -140.86953430
  entropy T*S    EENTRO =        -0.00122978
  eigenvalues    EBANDS =        15.30400408
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.14711325 eV

  energy without entropy =        1.14834303  energy(sigma->0) =        1.14772814


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




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


     EDDAV:  cpu time      0.1323: real time      0.1294
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1325: real time      0.1296

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1138563E+02  (-0.1100125E+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 =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.31209828
  PAW double counting   =       176.06834157     -140.86953430
  entropy T*S    EENTRO =        -0.00038113
  eigenvalues    EBANDS =         3.91752736
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23851483 eV

  energy without entropy =      -10.23813369  energy(sigma->0) =      -10.23832426


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




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


     EDDAV:  cpu time      0.1104: real time      0.1080
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.1106: real time      0.1083

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2290125E+00  (-0.2277398E+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 =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.31209828
  PAW double counting   =       176.06834157     -140.86953430
  entropy T*S    EENTRO =        -0.00024676
  eigenvalues    EBANDS =         3.68838045
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.46752736 eV

  energy without entropy =      -10.46728060  energy(sigma->0) =      -10.46740398


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




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


     EDDAV:  cpu time      0.1265: real time      0.1238
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1267: real time      0.1240

 eigenvalue-minimisations  :  1070
 total energy-change (2. order) :-0.1307582E-02  (-0.1307481E-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 =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.31209828
  PAW double counting   =       176.06834157     -140.86953430
  entropy T*S    EENTRO =        -0.00024675
  eigenvalues    EBANDS =         3.68707286
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.46883494 eV

  energy without entropy =      -10.46858818  energy(sigma->0) =      -10.46871156


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




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


     EDDAV:  cpu time      0.1185: real time      0.1161
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0072: real time      0.0071
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1262: real time      0.1236

 eigenvalue-minimisations  :   963
 total energy-change (2. order) :-0.2376227E-05  (-0.2376606E-05)
 number of electron       7.9999993 magnetization      -0.5453254
 augmentation part       -0.4716190 magnetization      -0.5574910

 Broyden mixing:
  rms(total) = 0.65510E+00    rms(broyden)= 0.65507E+00
  rms(prec ) = 0.10586E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.31209828
  PAW double counting   =       176.06834157     -140.86953430
  entropy T*S    EENTRO =        -0.00024675
  eigenvalues    EBANDS =         3.68707048
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.46883731 eV

  energy without entropy =      -10.46859056  energy(sigma->0) =      -10.46871394


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




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


    POTLOK:  cpu time      0.0105: real time      0.0103
    SETDIJ:  cpu time      0.1409: real time      0.1380
    EDDIAG:  cpu time      0.0254: real time      0.0249
  RMM-DIIS:  cpu time      0.0647: real time      0.0633
    ORTHCH:  cpu time      0.0007: real time      0.0006
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0053: real time      0.0052
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2478: real time      0.2427

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.3590430E+00  (-0.9337653E-02)
 number of electron       7.9999993 magnetization       0.4495194
 augmentation part       -0.4637245 magnetization       0.4507907

 Broyden mixing:
  rms(total) = 0.36695E+00    rms(broyden)= 0.36695E+00
  rms(prec ) = 0.61284E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8182
  0.8182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -12.27412995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.27272947
  PAW double counting   =       419.52489996     -384.45395465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.93732844
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82788027 eV

  energy without entropy =      -10.82788027  energy(sigma->0) =      -10.82788027


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




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


    POTLOK:  cpu time      0.0103: real time      0.0101
    SETDIJ:  cpu time      0.1406: real time      0.1376
    EDDIAG:  cpu time      0.0255: real time      0.0250
  RMM-DIIS:  cpu time      0.0641: real time      0.0628
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0051: real time      0.0050
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.2467: real time      0.2416

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.3882407E-01  (-0.4909893E-02)
 number of electron       7.9999993 magnetization       0.1040342
 augmentation part       -0.4595367 magnetization       0.1051183

 Broyden mixing:
  rms(total) = 0.21965E+00    rms(broyden)= 0.21965E+00
  rms(prec ) = 0.30145E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1721
  1.6521  0.6921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -13.66738984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.04625910
  PAW double counting   =       745.28047523     -710.29682910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23024122
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.78905620 eV

  energy without entropy =      -10.78905620  energy(sigma->0) =      -10.78905620


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




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


    POTLOK:  cpu time      0.0103: real time      0.0101
    SETDIJ:  cpu time      0.1400: real time      0.1371
    EDDIAG:  cpu time      0.0255: real time      0.0250
  RMM-DIIS:  cpu time      0.0644: real time      0.0630
    ORTHCH:  cpu time      0.0007: real time      0.0007
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0062: real time      0.0060
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2474: real time      0.2423

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.1118255E-01  (-0.2436949E-02)
 number of electron       7.9999994 magnetization      -0.0074726
 augmentation part       -0.4569021 magnetization      -0.0067557

 Broyden mixing:
  rms(total) = 0.62685E-01    rms(broyden)= 0.62685E-01
  rms(prec ) = 0.69783E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3176
  2.5419  0.7866  0.6242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.66213673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.89481759
  PAW double counting   =      1028.07248923     -993.14950549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.12302643
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.80023876 eV

  energy without entropy =      -10.80023876  energy(sigma->0) =      -10.80023876


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




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


    POTLOK:  cpu time      0.0100: real time      0.0097
    SETDIJ:  cpu time      0.1382: real time      0.1353
    EDDIAG:  cpu time      0.0253: real time      0.0248
  RMM-DIIS:  cpu time      0.0630: real time      0.0616
    ORTHCH:  cpu time      0.0007: real time      0.0007
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0068: real time      0.0066
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2442: real time      0.2391

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.1193891E-02  (-0.2216506E-03)
 number of electron       7.9999994 magnetization       0.0004529
 augmentation part       -0.4570659 magnetization       0.0006979

 Broyden mixing:
  rms(total) = 0.12431E-01    rms(broyden)= 0.12431E-01
  rms(prec ) = 0.24095E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1880
  2.5226  0.8393  0.6951  0.6951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.73926195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87953616
  PAW double counting   =      1059.07502220    -1024.15064504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.18228290
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.80143265 eV

  energy without entropy =      -10.80143265  energy(sigma->0) =      -10.80143265


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




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


    POTLOK:  cpu time      0.0095: real time      0.0092
    SETDIJ:  cpu time      0.1568: real time      0.1543
    EDDIAG:  cpu time      0.0244: real time      0.0239
  RMM-DIIS:  cpu time      0.0635: real time      0.0621
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0061: real time      0.0060
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2613: real time      0.2565

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.4092075E-03  (-0.5556538E-04)
 number of electron       7.9999994 magnetization       0.0014167
 augmentation part       -0.4574770 magnetization       0.0014009

 Broyden mixing:
  rms(total) = 0.77425E-02    rms(broyden)= 0.77425E-02
  rms(prec ) = 0.98853E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2386
  2.4572  1.6467  0.7893  0.6499  0.6499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.71959903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87722909
  PAW double counting   =      1065.08777955    -1030.15007472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.14657604
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.80184186 eV

  energy without entropy =      -10.80184186  energy(sigma->0) =      -10.80184186


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




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


    POTLOK:  cpu time      0.0101: real time      0.0098
    SETDIJ:  cpu time      0.1372: real time      0.1341
    EDDIAG:  cpu time      0.0387: real time      0.0378
  RMM-DIIS:  cpu time      0.0639: real time      0.0625
    ORTHCH:  cpu time      0.0007: real time      0.0006
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0052: real time      0.0051
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2561: real time      0.2503

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.8693894E-04  (-0.1328294E-04)
 number of electron       7.9999994 magnetization      -0.0002903
 augmentation part       -0.4575817 magnetization      -0.0002362

 Broyden mixing:
  rms(total) = 0.54412E-02    rms(broyden)= 0.54412E-02
  rms(prec ) = 0.62609E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3643
  2.3809  2.3809  1.4321  0.7785  0.6219  0.5915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.72598431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87545654
  PAW double counting   =      1065.06809611    -1030.12843503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.14914558
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.80192880 eV

  energy without entropy =      -10.80192880  energy(sigma->0) =      -10.80192880


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




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


    POTLOK:  cpu time      0.0113: real time      0.0111
    SETDIJ:  cpu time      0.1386: real time      0.1355
    EDDIAG:  cpu time      0.0365: real time      0.0357
  RMM-DIIS:  cpu time      0.0845: real time      0.0825
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0054: real time      0.0052
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.2774: real time      0.2711

 eigenvalue-minimisations  :   719
 total energy-change (2. order) :-0.8928005E-05  (-0.3800701E-05)
 number of electron       7.9999994 magnetization      -0.0006565
 augmentation part       -0.4576233 magnetization      -0.0005893

 Broyden mixing:
  rms(total) = 0.31342E-02    rms(broyden)= 0.31342E-02
  rms(prec ) = 0.34510E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4537
  2.7042  2.7042  1.9481  0.8015  0.6991  0.6991  0.6196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.73372927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87447367
  PAW double counting   =      1060.46829639    -1025.52852877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.15579220
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.80193772 eV

  energy without entropy =      -10.80193772  energy(sigma->0) =      -10.80193772


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




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


    POTLOK:  cpu time      0.0112: real time      0.0109
    SETDIJ:  cpu time      0.1423: real time      0.1391
    EDDIAG:  cpu time      0.0364: real time      0.0356
  RMM-DIIS:  cpu time      0.0643: real time      0.0628
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0058: real time      0.0056
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2610: real time      0.2551

 eigenvalue-minimisations  :   711
 total energy-change (2. order) :-0.1334113E-04  (-0.2375526E-05)
 number of electron       7.9999994 magnetization      -0.0000834
 augmentation part       -0.4576341 magnetization      -0.0000674

 Broyden mixing:
  rms(total) = 0.41027E-03    rms(broyden)= 0.41026E-03
  rms(prec ) = 0.48350E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4934
  3.2018  2.6344  2.1870  1.0479  0.8226  0.7896  0.6486  0.6152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.73865281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87402828
  PAW double counting   =      1056.01635422    -1021.07655912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.16022953
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.80195106 eV

  energy without entropy =      -10.80195106  energy(sigma->0) =      -10.80195106


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




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


    POTLOK:  cpu time      0.0109: real time      0.0107
    SETDIJ:  cpu time      0.1419: real time      0.1387
    EDDIAG:  cpu time      0.0362: real time      0.0354
  RMM-DIIS:  cpu time      0.0519: real time      0.0507
    ORTHCH:  cpu time      0.0007: real time      0.0007
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2417: real time      0.2363

 eigenvalue-minimisations  :   559
 total energy-change (2. order) :-0.6002425E-06  (-0.2553229E-06)
 number of electron       7.9999994 magnetization      -0.0000834
 augmentation part       -0.4576341 magnetization      -0.0000674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.73974639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87387552
  PAW double counting   =      1055.85758576    -1020.91770712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.16108621
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.80195166 eV

  energy without entropy =      -10.80195166  energy(sigma->0) =      -10.80195166


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0539       2 -83.0539



 E-fermi :   6.3515     XC(G=0):  -9.4746     alpha+bet :-12.1854

 Fermi energy:         6.3514648157

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.0732      1.00000
      2       6.0144      1.00000
      3       6.0144      1.00000
      4       6.0144      1.00000
      5       8.5873      0.00000
      6       8.5873      0.00000
      7       8.5873      0.00000
      8       9.5748      0.00000
      9      13.8120      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.8031      1.00000
      2       4.0700      1.00000
      3       5.6506      1.00000
      4       5.6506      1.00000
      5       8.5079      0.00000
      6       9.1194      0.00000
      7       9.1194      0.00000
      8      11.1946      0.00000
      9      13.2272      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.0239      1.00000
      2       1.4147      1.00000
      3       5.1252      1.00000
      4       5.1253      1.00000
      5       7.9828      0.00000
      6       9.5663      0.00000
      7       9.5663      0.00000
      8      13.5186      0.00000
      9      13.6008      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation
      1      -3.9613      1.00000
      2      -0.6532      1.00000
      3       4.8330      1.00000
      4       4.8330      1.00000
      5       7.6576      0.00000
      6       9.3996      0.00000
      7       9.3997      0.00000
      8      13.8266      0.00000
      9      15.5899      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.7118      1.00000
      2       4.3973      1.00000
      3       5.0191      1.00000
      4       5.0192      1.00000
      5       7.8935      0.00000
      6      10.0233      0.00000
      7      10.0233      0.00000
      8      10.5653      0.00000
      9      12.5624      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.0952      1.00000
      2       2.2325      1.00000
      3       4.4388      1.00000
      4       4.4678      1.00000
      5       8.0956      0.00000
      6      10.0065      0.00000
      7      10.5813      0.00000
      8      10.8145      0.00000
      9      14.3977      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.0670      1.00000
      2       0.0070      1.00000
      3       3.7403      1.00000
      4       4.2777      1.00000
      5       8.1715      0.00000
      6       9.8951      0.00000
      7      10.5755      0.00000
      8      11.8511      0.00000
      9      15.5481      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -3.4931      1.00000
      2      -0.8783      1.00000
      3       3.3164      1.00000
      4       4.4806      1.00000
      5       8.2838      0.00000
      6       9.7871      0.00000
      7      10.1657      0.00000
      8      14.2701      0.00000
      9      14.8168      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.4431      1.00000
      2       0.7003      1.00000
      3       3.3142      1.00000
      4       5.0056      1.00000
      5       8.7128      0.00000
      6       9.9324      0.00000
      7       9.9799      0.00000
      8      12.7611      0.00000
      9      12.8018      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.3600      1.00000
      2       2.8625      1.00000
      3       4.0060      1.00000
      4       5.6113      1.00000
      5       9.1380      0.00000
      6       9.3293      0.00000
      7       9.6046      0.00000
      8      11.7412      0.00000
      9      12.2427      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -4.6444      1.00000
      2       1.8464      1.00000
      3       3.8341      1.00000
      4       3.8341      1.00000
      5       6.9273      0.00000
      6       8.6199      0.00000
      7      12.4879      0.00000
      8      12.4879      0.00000
      9      15.0805      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.7259      1.00000
      2       0.3176      1.00000
      3       2.8350      1.00000
      4       3.5705      1.00000
      5       7.2121      0.00000
      6       8.7152      0.00000
      7      12.7421      0.00000
      8      12.8694      0.00000
      9      17.0489      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -2.7860      1.00000
      2      -0.8900      1.00000
      3       1.8626      1.00000
      4       3.7427      1.00000
      5       7.4544      0.00000
      6      10.9881      0.00000
      7      12.3506      0.00000
      8      12.4842      0.00000
      9      15.1783      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.4507      1.00000
      2      -0.1237      1.00000
      3       1.7836      1.00000
      4       4.3032      1.00000
      5       8.0806      0.00000
      6      11.5231      0.00000
      7      11.8715      0.00000
      8      12.7479      0.00000
      9      12.9356      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -2.9296      1.00000
      2      -0.6934      1.00000
      3       3.1919      1.00000
      4       3.1919      1.00000
      5       6.5606      0.00000
      6       7.0758      0.00000
      7      15.1927      0.00000
      8      15.1927      0.00000
      9      17.4044      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -1.9590      1.00000
      2      -1.6703      1.00000
      3       2.2725      1.00000
      4       3.2548      1.00000
      5       6.8631      0.00000
      6       8.1471      0.00000
      7      14.9577      0.00000
      8      15.5366      0.00000
      9      15.6790      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -4.3298      1.00000
      2       1.0905      1.00000
      3       2.8365      1.00000
      4       4.1918      1.00000
      5       8.6091      0.00000
      6       9.8702      0.00000
      7      10.2073      0.00000
      8      12.2344      0.00000
      9      14.3717      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -3.2657      1.00000
      2      -0.4746      1.00000
      3       2.2619      1.00000
      4       3.6400      1.00000
      5       9.0958      0.00000
      6       9.5278      0.00000
      7      11.5398      0.00000
      8      12.6923      0.00000
      9      14.4526      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.7185      1.00000
      2      -0.7780      1.00000
      3       2.3427      1.00000
      4       2.7591      1.00000
      5       8.2266      0.00000
      6       8.5919      0.00000
      7      12.2462      0.00000
      8      14.8092      0.00000
      9      15.2700      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.2689      1.00000
      2      -1.1840      1.00000
      3       1.6851      1.00000
      4       2.8541      1.00000
      5       8.7587      0.00000
      6      10.8777      0.00000
      7      11.7407      0.00000
      8      11.8684      0.00000
      9      15.2206      0.00000
 Fermi energy:         6.3514648157

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.0733      1.00000
      2       6.0142      1.00000
      3       6.0142      1.00000
      4       6.0142      1.00000
      5       8.5873      0.00000
      6       8.5873      0.00000
      7       8.5873      0.00000
      8       9.5747      0.00000
      9      13.8099      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.8031      1.00000
      2       4.0699      1.00000
      3       5.6504      1.00000
      4       5.6505      1.00000
      5       8.5078      0.00000
      6       9.1194      0.00000
      7       9.1195      0.00000
      8      11.1945      0.00000
      9      13.2273      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.0240      1.00000
      2       1.4146      1.00000
      3       5.1251      1.00000
      4       5.1251      1.00000
      5       7.9827      0.00000
      6       9.5663      0.00000
      7       9.5663      0.00000
      8      13.5186      0.00000
      9      13.5998      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation
      1      -3.9614      1.00000
      2      -0.6532      1.00000
      3       4.8329      1.00000
      4       4.8329      1.00000
      5       7.6575      0.00000
      6       9.3997      0.00000
      7       9.3997      0.00000
      8      13.8265      0.00000
      9      15.5917      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.7119      1.00000
      2       4.3971      1.00000
      3       5.0190      1.00000
      4       5.0190      1.00000
      5       7.8936      0.00000
      6      10.0233      0.00000
      7      10.0233      0.00000
      8      10.5652      0.00000
      9      12.5623      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.0952      1.00000
      2       2.2324      1.00000
      3       4.4387      1.00000
      4       4.4677      1.00000
      5       8.0956      0.00000
      6      10.0065      0.00000
      7      10.5813      0.00000
      8      10.8145      0.00000
      9      14.3561      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.0670      1.00000
      2       0.0069      1.00000
      3       3.7402      1.00000
      4       4.2776      1.00000
      5       8.1715      0.00000
      6       9.8950      0.00000
      7      10.5755      0.00000
      8      11.8511      0.00000
      9      15.5468      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -3.4932      1.00000
      2      -0.8784      1.00000
      3       3.3164      1.00000
      4       4.4805      1.00000
      5       8.2838      0.00000
      6       9.7870      0.00000
      7      10.1657      0.00000
      8      14.2700      0.00000
      9      14.8178      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.4432      1.00000
      2       0.7002      1.00000
      3       3.3141      1.00000
      4       5.0055      1.00000
      5       8.7128      0.00000
      6       9.9324      0.00000
      7       9.9799      0.00000
      8      12.7611      0.00000
      9      12.8019      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.3601      1.00000
      2       2.8624      1.00000
      3       4.0059      1.00000
      4       5.6111      1.00000
      5       9.1380      0.00000
      6       9.3293      0.00000
      7       9.6045      0.00000
      8      11.7413      0.00000
      9      12.2427      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -4.6444      1.00000
      2       1.8462      1.00000
      3       3.8340      1.00000
      4       3.8340      1.00000
      5       6.9273      0.00000
      6       8.6199      0.00000
      7      12.4878      0.00000
      8      12.4879      0.00000
      9      15.0325      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.7260      1.00000
      2       0.3175      1.00000
      3       2.8349      1.00000
      4       3.5704      1.00000
      5       7.2121      0.00000
      6       8.7151      0.00000
      7      12.7420      0.00000
      8      12.8694      0.00000
      9      17.0383      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -2.7861      1.00000
      2      -0.8901      1.00000
      3       1.8625      1.00000
      4       3.7426      1.00000
      5       7.4544      0.00000
      6      10.9881      0.00000
      7      12.3506      0.00000
      8      12.4842      0.00000
      9      15.1717      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.4508      1.00000
      2      -0.1238      1.00000
      3       1.7836      1.00000
      4       4.3031      1.00000
      5       8.0806      0.00000
      6      11.5232      0.00000
      7      11.8713      0.00000
      8      12.7479      0.00000
      9      12.9356      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -2.9297      1.00000
      2      -0.6935      1.00000
      3       3.1918      1.00000
      4       3.1918      1.00000
      5       6.5606      0.00000
      6       7.0758      0.00000
      7      15.1927      0.00000
      8      15.1927      0.00000
      9      17.4066      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -1.9591      1.00000
      2      -1.6704      1.00000
      3       2.2724      1.00000
      4       3.2547      1.00000
      5       6.8631      0.00000
      6       8.1471      0.00000
      7      14.9547      0.00000
      8      15.4494      0.00000
      9      15.6650      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -4.3298      1.00000
      2       1.0904      1.00000
      3       2.8365      1.00000
      4       4.1917      1.00000
      5       8.6091      0.00000
      6       9.8702      0.00000
      7      10.2073      0.00000
      8      12.2344      0.00000
      9      14.3717      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -3.2658      1.00000
      2      -0.4747      1.00000
      3       2.2619      1.00000
      4       3.6399      1.00000
      5       9.0958      0.00000
      6       9.5278      0.00000
      7      11.5397      0.00000
      8      12.6923      0.00000
      9      14.4523      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.7186      1.00000
      2      -0.7781      1.00000
      3       2.3427      1.00000
      4       2.7591      1.00000
      5       8.2266      0.00000
      6       8.5919      0.00000
      7      12.2461      0.00000
      8      14.8091      0.00000
      9      15.2699      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.2690      1.00000
      2      -1.1841      1.00000
      3       1.6851      1.00000
      4       2.8541      1.00000
      5       8.7586      0.00000
      6      10.8776      0.00000
      7      11.7408      0.00000
      8      11.8684      0.00000
      9      15.2190      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
 18.396  25.665  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.665  35.811  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.177  -0.000  -0.000   7.784  -0.000  -0.000
 -0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.784  -0.000
 -0.000  -0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.784
 -0.000  -0.000   7.784  -0.000  -0.000  14.514  -0.000  -0.000
 -0.000  -0.000  -0.000   7.784  -0.000  -0.000  14.514  -0.000
 -0.000  -0.000  -0.000  -0.000   7.784  -0.000  -0.000  14.514
 pseudopotential strength for first ion, spin component:           2
 18.396  25.665  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.665  35.811  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.177  -0.000  -0.000   7.784  -0.000  -0.000
 -0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.784  -0.000
 -0.000  -0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.784
 -0.000  -0.000   7.784  -0.000  -0.000  14.514  -0.000  -0.000
 -0.000  -0.000  -0.000   7.784  -0.000  -0.000  14.514  -0.000
 -0.000  -0.000  -0.000  -0.000   7.784  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  6.226  -2.441   0.000   0.000   0.000   0.000  -0.000  -0.000
 -2.441   1.064  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   3.438  -0.000   0.000  -0.843   0.000   0.000
  0.000   0.000  -0.000   3.438  -0.000   0.000  -0.843   0.000
 -0.000   0.000   0.000   0.000   3.438  -0.000   0.000  -0.843
 -0.000  -0.000  -0.843   0.000  -0.000   0.215   0.000   0.000
 -0.000  -0.000  -0.000  -0.843   0.000   0.000   0.215   0.000
 -0.000  -0.000  -0.000  -0.000  -0.843  -0.000   0.000   0.215
 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      0.0060: real time      0.0059
    FORLOC:  cpu time      0.0002: real time      0.0002
    FORNL :  cpu time      0.0101: real time      0.0099
    STRESS:  cpu time      0.0209: real time      0.0205
    FORCOR:  cpu time      0.0109: real time      0.0106
    FORHAR:  cpu time      0.0011: real time      0.0011
    MIXING:  cpu time      0.0003: real time      0.0003
    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     3.42053     3.42053     3.42053
  Ewald     -76.61114   -76.61114   -76.61114     0.00000     0.00000     0.00000
  Hartree     4.91310     4.91310     4.91310    -0.00000    -0.00000    -0.00000
  E(xc)     -25.49051   -25.49051   -25.49051     0.00001     0.00001     0.00001
  Local     -29.12383   -29.12383   -29.12383     0.00005     0.00005     0.00005
  n-local    79.53645    80.53277    74.78001     2.35514    -1.20954     0.67234
  augment   -11.61536   -11.61536   -11.61536    -0.00004    -0.00004    -0.00004
  Kinetic    59.03228    56.66955    55.54629     3.52925    -0.78430     0.96554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.85857     0.85857     0.85857    -0.00000    -0.00000    -0.00000
  in kB      34.94352    34.94352    34.94352    -0.00000    -0.00000    -0.00000
  external pressure =       34.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  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
 -----------------------------------------------------------------------------------------------
   0.212E-05 0.212E-05 0.202E-05   -.107E-13 -.764E-14 -.747E-14   -.902E-16 -.902E-16 -.937E-16   0.136E-08 0.136E-08 0.136E-08
   -.212E-05 -.212E-05 -.202E-05   0.106E-13 0.783E-14 0.792E-14   0.902E-16 0.971E-16 0.659E-16   -.136E-08 -.136E-08 -.136E-08
 -----------------------------------------------------------------------------------------------
   0.378E-13 0.317E-13 0.209E-13   -.148E-15 0.194E-15 0.449E-15   0.000E+00 0.694E-17 -.278E-16   -.226E-14 -.305E-14 -.689E-15


 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  =       -10.80195166 eV

  energy  without entropy=      -10.80195166  energy(sigma->0) =      -10.80195166



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


    POTLOK:  cpu time      0.1505: real time      0.1471


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


 stress matrix after NEB project (eV)
      0.85857     -0.00000     -0.00000
     -0.00000      0.85857     -0.00000
      0.00000     -0.00000      0.85857
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    1.487093    0.858573


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


    WAVPRE:  cpu time      0.0017: real time      0.0017
    FEWALD:  cpu time      0.0001: real time      0.0001
    GENKIN:  cpu time      0.0004: real time      0.0003
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      3.3825: real time      3.3141


--------------------------------------- Ionic step        2  -------------------------------------------




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


    POTLOK:  cpu time      0.0106: real time      0.0103
    SETDIJ:  cpu time      0.1404: real time      0.1372
     EDDAV:  cpu time      0.1002: real time      0.0979
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0067: real time      0.0066
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2582: real time      0.2524

 eigenvalue-minimisations  :   799
 total energy-change (2. order) :-0.2846019E-01  (-0.7730349E-01)
 number of electron       8.0000003 magnetization       0.0000003
 augmentation part       -0.4612652 magnetization      -0.0000203

  free energy =  -0.108304112524E+02  energy without entropy=  -0.108304112524E+02


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




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


    POTLOK:  cpu time      0.0108: real time      0.0105
    SETDIJ:  cpu time      0.1365: real time      0.1334
    EDDIAG:  cpu time      0.0267: real time      0.0261
  RMM-DIIS:  cpu time      0.0644: real time      0.0629
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0053: real time      0.0052
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2446: real time      0.2391

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.1349336E-01  (-0.8877853E-03)
 number of electron       8.0000003 magnetization      -0.0000005
 augmentation part       -0.4594119 magnetization      -0.0000084

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4078
  2.4078

  free energy =  -0.108169178958E+02  energy without entropy=  -0.108169178958E+02


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




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0101: real time      0.0099
    SETDIJ:  cpu time      0.1400: real time      0.1368
    EDDIAG:  cpu time      0.0247: real time      0.0242
  RMM-DIIS:  cpu time      0.0647: real time      0.0632
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0057: real time      0.0056
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2461: real time      0.2406

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.7023314E-02  (-0.9124317E-03)
 number of electron       8.0000003 magnetization       0.0000000
 augmentation part       -0.4564601 magnetization      -0.0000015

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4562
  0.7248  2.1876

  free energy =  -0.108098945818E+02  energy without entropy=  -0.108098945818E+02


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




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0097: real time      0.0095
    SETDIJ:  cpu time      0.1399: real time      0.1367
    EDDIAG:  cpu time      0.0264: real time      0.0258
  RMM-DIIS:  cpu time      0.0645: real time      0.0630
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0066: real time      0.0065
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2482: real time      0.2426

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.6889023E-04  (-0.8106291E-04)
 number of electron       8.0000003 magnetization      -0.0000005
 augmentation part       -0.4561503 magnetization      -0.0000006

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0371
  2.1545  0.4784  0.4784

  free energy =  -0.108099634721E+02  energy without entropy=  -0.108099634721E+02


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




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0099: real time      0.0097
    SETDIJ:  cpu time      0.1370: real time      0.1339
    EDDIAG:  cpu time      0.0246: real time      0.0240
  RMM-DIIS:  cpu time      0.0646: real time      0.0632
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0060: real time      0.0059
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2431: real time      0.2376

 eigenvalue-minimisations  :   721
 total energy-change (2. order) :-0.1166682E-04  (-0.9217995E-05)
 number of electron       8.0000003 magnetization      -0.0000002
 augmentation part       -0.4560362 magnetization       0.0000013

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0704
  3.6508  2.6547  1.3360  0.6402

  free energy =  -0.108099751389E+02  energy without entropy=  -0.108099751389E+02


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




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0098: real time      0.0096
    SETDIJ:  cpu time      0.1408: real time      0.1376
    EDDIAG:  cpu time      0.0256: real time      0.0250
  RMM-DIIS:  cpu time      0.0657: real time      0.0642
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0057: real time      0.0056
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2486: real time      0.2430

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8735736E-05  (-0.4127230E-05)
 number of electron       8.0000003 magnetization       0.0000001
 augmentation part       -0.4560339 magnetization       0.0000008

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5857
  2.7300  2.2326  1.1638  1.1638  0.6384

  free energy =  -0.108099664032E+02  energy without entropy=  -0.108099664032E+02


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




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0103: real time      0.0101
    SETDIJ:  cpu time      0.1430: real time      0.1398
    EDDIAG:  cpu time      0.0264: real time      0.0258
  RMM-DIIS:  cpu time      0.0633: real time      0.0619
    ORTHCH:  cpu time      0.0007: real time      0.0007
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2438: real time      0.2383

 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.1983897E-05  (-0.9930504E-06)
 number of electron       8.0000003 magnetization       0.0000001
 augmentation part       -0.4560339 magnetization       0.0000008

  free energy =  -0.108099683871E+02  energy without entropy=  -0.108099683871E+02


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.7396       2 -83.7396



 E-fermi :   5.6110     XC(G=0):  -9.2344     alpha+bet :-11.4586

 Fermi energy:         5.6110485345

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.2696      1.00000
      2       5.4005      1.00000
      3       5.4005      1.00000
      4       5.4005      1.00000
      5       7.9478      0.00000
      6       7.9478      0.00000
      7       7.9478      0.00000
      8       8.2568      0.00000
      9      13.1676      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.0135      1.00000
      2       3.4834      1.00000
      3       5.0580      1.00000
      4       5.0580      1.00000
      5       7.6979      0.00000
      6       8.4505      0.00000
      7       8.4505      0.00000
      8      10.0519      0.00000
      9      12.6164      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.2775      1.00000
      2       0.9399      1.00000
      3       4.5548      1.00000
      4       4.5548      1.00000
      5       7.1526      0.00000
      6       8.9172      0.00000
      7       8.9172      0.00000
      8      12.5380      0.00000
      9      12.8608      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.2873      1.00000
      2      -1.0136      1.00000
      3       4.2718      1.00000
      4       4.2718      1.00000
      5       6.8263      0.00000
      6       8.8051      0.00000
      7       8.8051      0.00000
      8      13.1186      0.00000
      9      14.8135      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.9269      1.00000
      2       3.7232      1.00000
      3       4.4706      1.00000
      4       4.4706      1.00000
      5       7.2923      0.00000
      6       9.2976      0.00000
      7       9.2976      0.00000
      8       9.5091      0.00000
      9      11.8006      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.3433      1.00000
      2       1.6812      1.00000
      3       3.8869      1.00000
      4       3.9454      1.00000
      5       7.4749      0.00000
      6       9.1221      0.00000
      7       9.9822      0.00000
      8      10.0748      0.00000
      9      13.2531      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.3781      1.00000
      2      -0.4175      1.00000
      3       3.2171      1.00000
      4       3.7588      1.00000
      5       7.5211      0.00000
      6       9.1276      0.00000
      7       9.9044      0.00000
      8      11.1203      0.00000
      9      14.7642      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -3.8515      1.00000
      2      -1.2393      1.00000
      3       2.8209      1.00000
      4       3.9447      1.00000
      5       7.5874      0.00000
      6       9.0749      0.00000
      7       9.5284      0.00000
      8      13.4061      0.00000
      9      13.9662      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.7301      1.00000
      2       0.2344      1.00000
      3       2.8371      1.00000
      4       4.4376      1.00000
      5       7.9424      0.00000
      6       9.2705      0.00000
      7       9.2925      0.00000
      8      11.8727      0.00000
      9      12.1751      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.5941      1.00000
      2       2.2802      1.00000
      3       3.5212      1.00000
      4       5.0093      1.00000
      5       8.3029      0.00000
      6       8.6579      0.00000
      7       8.8963      0.00000
      8      10.8317      0.00000
      9      11.6807      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -4.9152      1.00000
      2       1.2442      1.00000
      3       3.3464      1.00000
      4       3.3464      1.00000
      5       6.3849      0.00000
      6       8.0534      0.00000
      7      11.6448      0.00000
      8      11.6448      0.00000
      9      13.7823      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -4.0483      1.00000
      2      -0.2054      1.00000
      3       2.4117      1.00000
      4       3.0937      1.00000
      5       6.6726      0.00000
      6       8.1266      0.00000
      7      11.8270      0.00000
      8      12.0639      0.00000
      9      16.2162      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.1785      1.00000
      2      -1.3271      1.00000
      3       1.4989      1.00000
      4       3.2536      1.00000
      5       6.9069      0.00000
      6      10.3108      0.00000
      7      11.5461      0.00000
      8      11.5899      0.00000
      9      14.2768      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.7983      1.00000
      2      -0.6068      1.00000
      3       1.4325      1.00000
      4       3.7804      1.00000
      5       7.4755      0.00000
      6      10.7516      0.00000
      7      11.1166      0.00000
      8      11.7683      0.00000
      9      12.3283      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -3.2915      1.00000
      2      -1.1740      1.00000
      3       2.7345      1.00000
      4       2.7345      1.00000
      5       6.0584      0.00000
      6       6.5783      0.00000
      7      14.2112      0.00000
      8      14.2112      0.00000
      9      16.6022      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -2.3854      1.00000
      2      -2.0964      1.00000
      3       1.8938      1.00000
      4       2.7932      1.00000
      5       6.3581      0.00000
      6       7.5688      0.00000
      7      13.9782      0.00000
      8      14.3256      0.00000
      9      14.7057      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -4.6204      1.00000
      2       0.5471      1.00000
      3       2.4163      1.00000
      4       3.6805      1.00000
      5       7.9756      0.00000
      6       9.1733      0.00000
      7       9.4988      0.00000
      8      11.4134      0.00000
      9      13.5166      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -3.6261      1.00000
      2      -0.9191      1.00000
      3       1.8532      1.00000
      4       3.1726      1.00000
      5       8.4511      0.00000
      6       8.8497      0.00000
      7      10.7784      0.00000
      8      11.8716      0.00000
      9      13.5719      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation
      1      -3.0997      1.00000
      2      -1.2617      1.00000
      3       1.9554      1.00000
      4       2.3532      1.00000
      5       7.6308      0.00000
      6       8.0060      0.00000
      7      11.4208      0.00000
      8      13.8192      0.00000
      9      14.4211      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.6891      1.00000
      2      -1.6406      1.00000
      3       1.3527      1.00000
      4       2.4399      1.00000
      5       8.1473      0.00000
      6      10.2367      0.00000
      7      10.8903      0.00000
      8      11.0763      0.00000
      9      14.2788      0.00000
 Fermi energy:         5.6110485345

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.2696      1.00000
      2       5.4005      1.00000
      3       5.4005      1.00000
      4       5.4005      1.00000
      5       7.9478      0.00000
      6       7.9478      0.00000
      7       7.9478      0.00000
      8       8.2568      0.00000
      9      13.1675      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.0135      1.00000
      2       3.4834      1.00000
      3       5.0579      1.00000
      4       5.0580      1.00000
      5       7.6979      0.00000
      6       8.4505      0.00000
      7       8.4505      0.00000
      8      10.0519      0.00000
      9      12.6164      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.2775      1.00000
      2       0.9399      1.00000
      3       4.5548      1.00000
      4       4.5548      1.00000
      5       7.1526      0.00000
      6       8.9172      0.00000
      7       8.9172      0.00000
      8      12.5388      0.00000
      9      12.8607      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.2873      1.00000
      2      -1.0136      1.00000
      3       4.2718      1.00000
      4       4.2718      1.00000
      5       6.8263      0.00000
      6       8.8051      0.00000
      7       8.8052      0.00000
      8      13.1186      0.00000
      9      14.8140      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.9269      1.00000
      2       3.7232      1.00000
      3       4.4706      1.00000
      4       4.4706      1.00000
      5       7.2923      0.00000
      6       9.2976      0.00000
      7       9.2977      0.00000
      8       9.5091      0.00000
      9      11.8006      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.3433      1.00000
      2       1.6812      1.00000
      3       3.8869      1.00000
      4       3.9454      1.00000
      5       7.4748      0.00000
      6       9.1221      0.00000
      7       9.9822      0.00000
      8      10.0749      0.00000
      9      13.2528      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.3781      1.00000
      2      -0.4175      1.00000
      3       3.2171      1.00000
      4       3.7588      1.00000
      5       7.5211      0.00000
      6       9.1276      0.00000
      7       9.9044      0.00000
      8      11.1203      0.00000
      9      14.7639      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -3.8515      1.00000
      2      -1.2393      1.00000
      3       2.8209      1.00000
      4       3.9447      1.00000
      5       7.5874      0.00000
      6       9.0748      0.00000
      7       9.5284      0.00000
      8      13.4060      0.00000
      9      13.9667      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.7301      1.00000
      2       0.2344      1.00000
      3       2.8371      1.00000
      4       4.4376      1.00000
      5       7.9424      0.00000
      6       9.2705      0.00000
      7       9.2925      0.00000
      8      11.8727      0.00000
      9      12.1751      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.5941      1.00000
      2       2.2801      1.00000
      3       3.5212      1.00000
      4       5.0093      1.00000
      5       8.3029      0.00000
      6       8.6580      0.00000
      7       8.8963      0.00000
      8      10.8317      0.00000
      9      11.6807      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -4.9152      1.00000
      2       1.2442      1.00000
      3       3.3464      1.00000
      4       3.3464      1.00000
      5       6.3849      0.00000
      6       8.0534      0.00000
      7      11.6448      0.00000
      8      11.6448      0.00000
      9      13.7825      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -4.0483      1.00000
      2      -0.2054      1.00000
      3       2.4117      1.00000
      4       3.0937      1.00000
      5       6.6726      0.00000
      6       8.1266      0.00000
      7      11.8270      0.00000
      8      12.0639      0.00000
      9      16.2153      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.1785      1.00000
      2      -1.3271      1.00000
      3       1.4989      1.00000
      4       3.2536      1.00000
      5       6.9069      0.00000
      6      10.3108      0.00000
      7      11.5461      0.00000
      8      11.5899      0.00000
      9      14.3035      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.7983      1.00000
      2      -0.6068      1.00000
      3       1.4325      1.00000
      4       3.7804      1.00000
      5       7.4755      0.00000
      6      10.7516      0.00000
      7      11.1166      0.00000
      8      11.7683      0.00000
      9      12.3283      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -3.2915      1.00000
      2      -1.1740      1.00000
      3       2.7345      1.00000
      4       2.7345      1.00000
      5       6.0584      0.00000
      6       6.5783      0.00000
      7      14.2114      0.00000
      8      14.2114      0.00000
      9      16.5994      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -2.3855      1.00000
      2      -2.0964      1.00000
      3       1.8938      1.00000
      4       2.7932      1.00000
      5       6.3581      0.00000
      6       7.5688      0.00000
      7      13.9782      0.00000
      8      14.3281      0.00000
      9      14.7021      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -4.6204      1.00000
      2       0.5471      1.00000
      3       2.4163      1.00000
      4       3.6805      1.00000
      5       7.9756      0.00000
      6       9.1733      0.00000
      7       9.4988      0.00000
      8      11.4134      0.00000
      9      13.5166      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -3.6261      1.00000
      2      -0.9191      1.00000
      3       1.8532      1.00000
      4       3.1726      1.00000
      5       8.4511      0.00000
      6       8.8497      0.00000
      7      10.7784      0.00000
      8      11.8716      0.00000
      9      13.5718      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation
      1      -3.0997      1.00000
      2      -1.2617      1.00000
      3       1.9554      1.00000
      4       2.3532      1.00000
      5       7.6308      0.00000
      6       8.0060      0.00000
      7      11.4208      0.00000
      8      13.8192      0.00000
      9      14.4211      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.6891      1.00000
      2      -1.6406      1.00000
      3       1.3527      1.00000
      4       2.4399      1.00000
      5       8.1473      0.00000
      6      10.2367      0.00000
      7      10.8903      0.00000
      8      11.0763      0.00000
      9      14.2783      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
 18.465  25.762  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.762  35.948  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.184  -0.000  -0.000   7.797  -0.000  -0.000
 -0.000  -0.000  -0.000   4.184  -0.000  -0.000   7.797  -0.000
 -0.000  -0.000  -0.000  -0.000   4.184  -0.000  -0.000   7.797
 -0.000  -0.000   7.797  -0.000  -0.000  14.540  -0.000  -0.000
 -0.000  -0.000  -0.000   7.797  -0.000  -0.000  14.540  -0.000
 -0.000  -0.000  -0.000  -0.000   7.797  -0.000  -0.000  14.540
 pseudopotential strength for first ion, spin component:           2
 18.465  25.762  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.762  35.948  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.184  -0.000  -0.000   7.797  -0.000  -0.000
 -0.000  -0.000  -0.000   4.184  -0.000  -0.000   7.797  -0.000
 -0.000  -0.000  -0.000  -0.000   4.184  -0.000  -0.000   7.797
 -0.000  -0.000   7.797  -0.000  -0.000  14.541  -0.000  -0.000
 -0.000  -0.000  -0.000   7.797  -0.000  -0.000  14.541  -0.000
 -0.000  -0.000  -0.000  -0.000   7.797  -0.000  -0.000  14.541
 total augmentation occupancy for first ion, spin component:           1
  5.765  -2.182   0.000   0.000   0.000   0.000   0.000   0.000
 -2.182   0.935   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   3.250  -0.000   0.000  -0.788   0.000   0.000
  0.000  -0.000  -0.000   3.250  -0.000   0.000  -0.788  -0.000
  0.000   0.000  -0.000  -0.000   3.250   0.000   0.000  -0.788
  0.000   0.000  -0.788   0.000   0.000   0.199  -0.000   0.000
  0.000  -0.000   0.000  -0.788  -0.000   0.000   0.199   0.000
 -0.000   0.000   0.000   0.000  -0.788   0.000   0.000   0.199
 total augmentation occupancy for first ion, spin component:           2
  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   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      0.0053: real time      0.0051
    FORLOC:  cpu time      0.0002: real time      0.0002
    FORNL :  cpu time      0.0106: real time      0.0104
    STRESS:  cpu time      0.0202: real time      0.0198
    FORCOR:  cpu time      0.0103: real time      0.0101
    FORHAR:  cpu time      0.0011: real time      0.0010
    MIXING:  cpu time      0.0004: real time      0.0003
    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     3.21652     3.21652     3.21652
  Ewald     -75.05672   -75.05672   -75.05672     0.00000    -0.00000     0.00000
  Hartree     5.15708     5.15708     5.15708    -0.00000    -0.00000    -0.00000
  E(xc)     -25.13781   -25.13781   -25.13781     0.00001     0.00001     0.00001
  Local     -29.99203   -29.99203   -29.99203     0.00005     0.00005     0.00005
  n-local    78.40708    79.39296    73.72405     2.22387    -1.12853     0.61933
  augment   -11.59354   -11.59354   -11.59354    -0.00005    -0.00005    -0.00005
  Kinetic    57.65654    55.67535    53.67448     3.52462    -0.86689     0.97478
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.56302    -0.56302    -0.56302     0.00000     0.00000     0.00000
  in kB     -21.54795   -21.54795   -21.54795     0.00000     0.00000     0.00000
  external pressure =      -21.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       41.86
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.755916802  2.755916802    -0.181427828  0.181427828  0.181427828
     2.755916802 -0.000000000  2.755916802     0.181427828 -0.181427828  0.181427828
     2.755916802  2.755916802 -0.000000000     0.181427828  0.181427828 -0.181427828

  length of vectors
     3.897454919  3.897454919  3.897454919     0.314242216  0.314242216  0.314242216


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.441E-05 0.441E-05 0.455E-05   0.875E-15 -.868E-15 0.111E-14   0.902E-16 0.555E-16 0.659E-16   -.237E-07 -.237E-07 -.237E-07
   -.441E-05 -.441E-05 -.455E-05   -.548E-15 0.110E-14 -.860E-15   -.694E-16 -.625E-16 -.693E-16   0.237E-07 0.237E-07 0.237E-07
 -----------------------------------------------------------------------------------------------
   0.364E-13 0.335E-13 0.244E-13   0.328E-15 0.232E-15 0.248E-15   0.208E-16 -.694E-17 -.347E-17   -.533E-14 -.330E-14 -.173E-14


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.000000
      1.37796      1.37796      1.37796        -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  =       -10.80996839 eV

  energy  without entropy=      -10.80996839  energy(sigma->0) =      -10.80996839

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.8016722E-02-0.802E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.4663256E+01 0.466E+01


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


    POTLOK:  cpu time      0.1508: real time      0.1474


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


 stress matrix after NEB project (eV)
     -0.56302      0.00000      0.00000
      0.00000     -0.56302      0.00000
     -0.00000      0.00000     -0.56302
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.975179    0.563020
 Steepest descent step on ions:
 trial-energy change:   -0.008017  1 .order   -0.009181   -0.053343    0.034980
  (g-gl).g = 0.533E-01      g.g   = 0.533E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.107E-44   g(Stress)= 0.533E-01 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.58474  (harmonic =   0.60395) maximal distance =0.00000000
 next E    =   -10.817315   (d E  =  -0.01536)


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


    WAVPRE:  cpu time      0.0015: real time      0.0015
    FEWALD:  cpu time      0.0000: real time      0.0000
    GENKIN:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.0013: real time      0.0013
     LOOP+:  cpu time      2.0757: real time      2.0288


--------------------------------------- Ionic step        3  -------------------------------------------




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


    POTLOK:  cpu time      0.0108: real time      0.0106
    SETDIJ:  cpu time      0.1385: real time      0.1355
     EDDAV:  cpu time      0.0946: real time      0.0926
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0064: real time      0.0063
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2507: real time      0.2452

 eigenvalue-minimisations  :   790
 total energy-change (2. order) :-0.1077791E-01  (-0.1366452E-01)
 number of electron       7.9999996 magnetization      -0.0000000
 augmentation part       -0.4542546 magnetization      -0.0000004

  free energy =  -0.108207443152E+02  energy without entropy=  -0.108207443152E+02


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




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0112: real time      0.0109
    SETDIJ:  cpu time      0.1383: real time      0.1353
    EDDIAG:  cpu time      0.0244: real time      0.0239
  RMM-DIIS:  cpu time      0.0630: real time      0.0616
    ORTHCH:  cpu time      0.0007: real time      0.0007
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0056: real time      0.0055
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2438: real time      0.2385

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.2337655E-02  (-0.1483983E-03)
 number of electron       7.9999996 magnetization       0.0000000
 augmentation part       -0.4550378 magnetization      -0.0000003

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3747
  2.3747

  free energy =  -0.108184066598E+02  energy without entropy=  -0.108184066598E+02


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




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


    POTLOK:  cpu time      0.0101: real time      0.0099
    SETDIJ:  cpu time      0.1383: real time      0.1353
    EDDIAG:  cpu time      0.0251: real time      0.0246
  RMM-DIIS:  cpu time      0.0637: real time      0.0623
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0054: real time      0.0053
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2435: real time      0.2383

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.1223699E-02  (-0.1597968E-03)
 number of electron       7.9999996 magnetization      -0.0000000
 augmentation part       -0.4562698 magnetization       0.0000001

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4275
  0.6900  2.1649

  free energy =  -0.108171829610E+02  energy without entropy=  -0.108171829610E+02


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




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0102: real time      0.0100
    SETDIJ:  cpu time      0.1384: real time      0.1354
    EDDIAG:  cpu time      0.0255: real time      0.0249
  RMM-DIIS:  cpu time      0.0630: real time      0.0617
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0053: real time      0.0051
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2434: real time      0.2381

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.1508389E-04  (-0.1404406E-04)
 number of electron       7.9999996 magnetization       0.0000000
 augmentation part       -0.4564016 magnetization      -0.0000000

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3352
  2.1088  0.9485  0.9485

  free energy =  -0.108171980449E+02  energy without entropy=  -0.108171980449E+02


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




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0102: real time      0.0100
    SETDIJ:  cpu time      0.1412: real time      0.1382
    EDDIAG:  cpu time      0.0248: real time      0.0243
  RMM-DIIS:  cpu time      0.0619: real time      0.0606
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0053: real time      0.0051
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2443: real time      0.2391

 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.6010000E-05  (-0.1622782E-05)
 number of electron       7.9999996 magnetization      -0.0000000
 augmentation part       -0.4564363 magnetization       0.0000003

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8897
  2.7424  2.3795  1.0230  1.4138

  free energy =  -0.108172040549E+02  energy without entropy=  -0.108172040549E+02


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0101: real time      0.0099
    SETDIJ:  cpu time      0.1394: real time      0.1364
    EDDIAG:  cpu time      0.0249: real time      0.0243
  RMM-DIIS:  cpu time      0.0504: real time      0.0493
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2255: real time      0.2206

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2374426E-06  (-0.3872615E-06)
 number of electron       7.9999996 magnetization      -0.0000000
 augmentation part       -0.4564363 magnetization       0.0000003

  free energy =  -0.108172042923E+02  energy without entropy=  -0.108172042923E+02


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4601       2 -83.4601



 E-fermi :   6.0390     XC(G=0):  -9.3334     alpha+bet :-11.7532

 Fermi energy:         6.0389711425

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1903      1.00000
      2       5.6493      1.00000
      3       5.6493      1.00000
      4       5.6493      1.00000
      5       8.2079      0.00000
      6       8.2079      0.00000
      7       8.2079      0.00000
      8       8.7926      0.00000
      9      13.4295      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.9285      1.00000
      2       3.7229      1.00000
      3       5.2981      1.00000
      4       5.2981      1.00000
      5       8.0321      0.00000
      6       8.7225      0.00000
      7       8.7226      0.00000
      8      10.5101      0.00000
      9      12.8648      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.1749      1.00000
      2       1.1335      1.00000
      3       4.7858      1.00000
      4       4.7858      1.00000
      5       7.4914      0.00000
      6       9.1818      0.00000
      7       9.1818      0.00000
      8      12.9741      0.00000
      9      13.1280      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.1553      1.00000
      2      -0.8667      1.00000
      3       4.4989      1.00000
      4       4.4989      1.00000
      5       7.1647      0.00000
      6       9.0477      0.00000
      7       9.0477      0.00000
      8      13.4082      0.00000
      9      15.1295      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.8399      1.00000
      2       3.9983      1.00000
      3       4.6929      1.00000
      4       4.6929      1.00000
      5       7.5367      0.00000
      6       9.5928      0.00000
      7       9.5928      0.00000
      8       9.9491      0.00000
      9      12.0976      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.2429      1.00000
      2       1.9064      1.00000
      3       4.1100      1.00000
      4       4.1570      1.00000
      5       7.7279      0.00000
      6       9.4841      0.00000
      7      10.2277      0.00000
      8      10.3762      0.00000
      9      13.6926      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.2520      1.00000
      2      -0.2443      1.00000
      3       3.4286      1.00000
      4       3.9689      1.00000
      5       7.7888      0.00000
      6       9.4391      0.00000
      7      10.1781      0.00000
      8      11.4169      0.00000
      9      15.0835      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -3.7065      1.00000
      2      -1.0918      1.00000
      3       3.0212      1.00000
      4       4.1616      1.00000
      5       7.8745      0.00000
      6       9.3620      0.00000
      7       9.7884      0.00000
      8      13.7593      0.00000
      9      14.3062      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.6139      1.00000
      2       0.4245      1.00000
      3       3.0299      1.00000
      4       4.6675      1.00000
      5       8.2589      0.00000
      6       9.5406      0.00000
      7       9.5710      0.00000
      8      12.2351      0.00000
      9      12.4294      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.4994      1.00000
      2       2.5178      1.00000
      3       3.7176      1.00000
      4       5.2530      1.00000
      5       8.6462      0.00000
      6       8.9312      0.00000
      7       9.1842      0.00000
      8      11.2035      0.00000
      9      11.9092      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -4.8055      1.00000
      2       1.4892      1.00000
      3       3.5439      1.00000
      4       3.5439      1.00000
      5       6.6054      0.00000
      6       8.2869      0.00000
      7      11.9883      0.00000
      8      11.9883      0.00000
      9      14.2851      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.9176      1.00000
      2       0.0072      1.00000
      3       2.5830      1.00000
      4       3.2866      1.00000
      5       6.8926      0.00000
      6       8.3675      0.00000
      7      12.1992      0.00000
      8      12.3930      0.00000
      9      16.5501      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.0195      1.00000
      2      -1.1490      1.00000
      3       1.6458      1.00000
      4       3.4515      1.00000
      5       7.1306      0.00000
      6      10.5882      0.00000
      7      11.9008      0.00000
      8      11.9265      0.00000
      9      14.6449      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.6574      1.00000
      2      -0.4103      1.00000
      3       1.5745      1.00000
      4       3.9921      1.00000
      5       7.7233      0.00000
      6      11.0661      0.00000
      7      11.4255      0.00000
      8      12.1661      0.00000
      9      12.5751      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -3.1446      1.00000
      2      -0.9788      1.00000
      3       2.9195      1.00000
      4       2.9195      1.00000
      5       6.2628      0.00000
      6       6.7815      0.00000
      7      14.6129      0.00000
      8      14.6130      0.00000
      9      16.9201      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -2.2125      1.00000
      2      -1.9233      1.00000
      3       2.0471      1.00000
      4       2.9799      1.00000
      5       6.5640      0.00000
      6       7.8045      0.00000
      7      14.3772      0.00000
      8      14.7809      0.00000
      9      15.0663      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -4.5026      1.00000
      2       0.7683      1.00000
      3       2.5864      1.00000
      4       3.8875      1.00000
      5       8.2333      0.00000
      6       9.4756      0.00000
      7       9.7714      0.00000
      8      11.7481      0.00000
      9      13.8648      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -3.4801      1.00000
      2      -0.7378      1.00000
      3       2.0180      1.00000
      4       3.3620      1.00000
      5       8.7178      0.00000
      6       9.1237      0.00000
      7      11.0898      0.00000
      8      12.2049      0.00000
      9      13.9291      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.9451      1.00000
      2      -1.0654      1.00000
      3       2.1121      1.00000
      4       2.5177      1.00000
      5       7.8734      0.00000
      6       8.2455      0.00000
      7      11.7574      0.00000
      8      14.2270      0.00000
      9      14.7627      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.5188      1.00000
      2      -1.4552      1.00000
      3       1.4874      1.00000
      4       2.6077      1.00000
      5       8.3970      0.00000
      6      10.4979      0.00000
      7      11.2373      0.00000
      8      11.3997      0.00000
      9      14.6612      0.00000
 Fermi energy:         6.0389711425

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1903      1.00000
      2       5.6493      1.00000
      3       5.6493      1.00000
      4       5.6493      1.00000
      5       8.2079      0.00000
      6       8.2079      0.00000
      7       8.2079      0.00000
      8       8.7926      0.00000
      9      13.4287      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.9285      1.00000
      2       3.7229      1.00000
      3       5.2981      1.00000
      4       5.2981      1.00000
      5       8.0321      0.00000
      6       8.7225      0.00000
      7       8.7226      0.00000
      8      10.5101      0.00000
      9      12.8648      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.1748      1.00000
      2       1.1335      1.00000
      3       4.7858      1.00000
      4       4.7858      1.00000
      5       7.4914      0.00000
      6       9.1818      0.00000
      7       9.1818      0.00000
      8      12.9744      0.00000
      9      13.1280      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.1553      1.00000
      2      -0.8666      1.00000
      3       4.4989      1.00000
      4       4.4989      1.00000
      5       7.1647      0.00000
      6       9.0477      0.00000
      7       9.0477      0.00000
      8      13.4082      0.00000
      9      15.1297      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.8399      1.00000
      2       3.9983      1.00000
      3       4.6929      1.00000
      4       4.6929      1.00000
      5       7.5367      0.00000
      6       9.5928      0.00000
      7       9.5928      0.00000
      8       9.9491      0.00000
      9      12.0976      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.2429      1.00000
      2       1.9064      1.00000
      3       4.1100      1.00000
      4       4.1570      1.00000
      5       7.7279      0.00000
      6       9.4841      0.00000
      7      10.2277      0.00000
      8      10.3762      0.00000
      9      13.6928      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.2520      1.00000
      2      -0.2443      1.00000
      3       3.4286      1.00000
      4       3.9689      1.00000
      5       7.7888      0.00000
      6       9.4391      0.00000
      7      10.1781      0.00000
      8      11.4169      0.00000
      9      15.0834      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -3.7065      1.00000
      2      -1.0918      1.00000
      3       3.0212      1.00000
      4       4.1616      1.00000
      5       7.8745      0.00000
      6       9.3620      0.00000
      7       9.7884      0.00000
      8      13.7593      0.00000
      9      14.3064      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.6139      1.00000
      2       0.4245      1.00000
      3       3.0299      1.00000
      4       4.6675      1.00000
      5       8.2589      0.00000
      6       9.5406      0.00000
      7       9.5710      0.00000
      8      12.2351      0.00000
      9      12.4294      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.4994      1.00000
      2       2.5178      1.00000
      3       3.7176      1.00000
      4       5.2530      1.00000
      5       8.6462      0.00000
      6       8.9312      0.00000
      7       9.1842      0.00000
      8      11.2035      0.00000
      9      11.9092      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -4.8055      1.00000
      2       1.4892      1.00000
      3       3.5439      1.00000
      4       3.5439      1.00000
      5       6.6054      0.00000
      6       8.2869      0.00000
      7      11.9883      0.00000
      8      11.9883      0.00000
      9      14.2852      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.9176      1.00000
      2       0.0073      1.00000
      3       2.5830      1.00000
      4       3.2866      1.00000
      5       6.8926      0.00000
      6       8.3675      0.00000
      7      12.1992      0.00000
      8      12.3930      0.00000
      9      16.5486      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.0195      1.00000
      2      -1.1490      1.00000
      3       1.6458      1.00000
      4       3.4515      1.00000
      5       7.1306      0.00000
      6      10.5882      0.00000
      7      11.9008      0.00000
      8      11.9265      0.00000
      9      14.6549      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.6574      1.00000
      2      -0.4103      1.00000
      3       1.5745      1.00000
      4       3.9921      1.00000
      5       7.7233      0.00000
      6      11.0661      0.00000
      7      11.4255      0.00000
      8      12.1661      0.00000
      9      12.5751      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -3.1446      1.00000
      2      -0.9788      1.00000
      3       2.9195      1.00000
      4       2.9195      1.00000
      5       6.2628      0.00000
      6       6.7815      0.00000
      7      14.6129      0.00000
      8      14.6129      0.00000
      9      16.9193      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -2.2125      1.00000
      2      -1.9233      1.00000
      3       2.0471      1.00000
      4       2.9799      1.00000
      5       6.5640      0.00000
      6       7.8045      0.00000
      7      14.3772      0.00000
      8      14.7821      0.00000
      9      15.0645      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -4.5026      1.00000
      2       0.7683      1.00000
      3       2.5864      1.00000
      4       3.8875      1.00000
      5       8.2333      0.00000
      6       9.4756      0.00000
      7       9.7714      0.00000
      8      11.7481      0.00000
      9      13.8648      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -3.4800      1.00000
      2      -0.7378      1.00000
      3       2.0180      1.00000
      4       3.3620      1.00000
      5       8.7178      0.00000
      6       9.1237      0.00000
      7      11.0898      0.00000
      8      12.2049      0.00000
      9      13.9291      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.9451      1.00000
      2      -1.0654      1.00000
      3       2.1121      1.00000
      4       2.5177      1.00000
      5       7.8734      0.00000
      6       8.2455      0.00000
      7      11.7574      0.00000
      8      14.2270      0.00000
      9      14.7627      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.5188      1.00000
      2      -1.4552      1.00000
      3       1.4874      1.00000
      4       2.6077      1.00000
      5       8.3970      0.00000
      6      10.4979      0.00000
      7      11.2373      0.00000
      8      11.3997      0.00000
      9      14.6610      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
 18.437  25.723  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.723  35.892  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.181  -0.000  -0.000   7.791  -0.000  -0.000
 -0.000  -0.000  -0.000   4.181  -0.000  -0.000   7.791  -0.000
 -0.000  -0.000  -0.000  -0.000   4.181  -0.000  -0.000   7.791
 -0.000  -0.000   7.791  -0.000  -0.000  14.530  -0.000  -0.000
 -0.000  -0.000  -0.000   7.791  -0.000  -0.000  14.530  -0.000
 -0.000  -0.000  -0.000  -0.000   7.791  -0.000  -0.000  14.530
 pseudopotential strength for first ion, spin component:           2
 18.437  25.723  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.723  35.892  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.181  -0.000  -0.000   7.791  -0.000  -0.000
 -0.000  -0.000  -0.000   4.181  -0.000  -0.000   7.791  -0.000
 -0.000  -0.000  -0.000  -0.000   4.181  -0.000  -0.000   7.791
 -0.000  -0.000   7.791  -0.000  -0.000  14.530  -0.000  -0.000
 -0.000  -0.000  -0.000   7.791  -0.000  -0.000  14.530  -0.000
 -0.000  -0.000  -0.000  -0.000   7.791  -0.000  -0.000  14.530
 total augmentation occupancy for first ion, spin component:           1
  5.973  -2.298   0.000   0.000   0.000   0.000   0.000  -0.000
 -2.298   0.992   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   3.327  -0.000   0.000  -0.811  -0.000  -0.000
  0.000   0.000  -0.000   3.327   0.000  -0.000  -0.811   0.000
 -0.000   0.000   0.000   0.000   3.327  -0.000   0.000  -0.811
  0.000  -0.000  -0.811   0.000  -0.000   0.205   0.000   0.000
  0.000  -0.000  -0.000  -0.811  -0.000   0.000   0.205   0.000
  0.000   0.000   0.000  -0.000  -0.811   0.000   0.000   0.205
 total augmentation occupancy for first ion, spin component:           2
  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   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      0.0056: real time      0.0055
    FORLOC:  cpu time      0.0002: real time      0.0002
    FORNL :  cpu time      0.0099: real time      0.0097
    STRESS:  cpu time      0.0210: real time      0.0206
    FORCOR:  cpu time      0.0100: real time      0.0097
    FORHAR:  cpu time      0.0011: real time      0.0011
    MIXING:  cpu time      0.0003: real time      0.0003
    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     5.05578     5.05578     5.05578    -0.00000    -0.00000    -0.00000
  E(xc)     -25.28045   -25.28045   -25.28045     0.00001     0.00001     0.00001
  Local     -29.62814   -29.62814   -29.62814     0.00005     0.00005     0.00005
  n-local    78.84691    79.83632    74.13769     2.27563    -1.16058     0.64043
  augment   -11.59864   -11.59864   -11.59864    -0.00005    -0.00005    -0.00005
  Kinetic    58.21193    56.07670    54.43243     3.52628    -0.83334     0.97072
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00061     0.00061     0.00061    -0.00000     0.00000     0.00000
  in kB       0.02401     0.02401     0.02401    -0.00000     0.00000     0.00000
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       40.81
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.732696843  2.732696843    -0.182969436  0.182969436  0.182969436
     2.732696843 -0.000000000  2.732696843     0.182969436 -0.182969436  0.182969436
     2.732696843  2.732696843 -0.000000000     0.182969436  0.182969436 -0.182969436

  length of vectors
     3.864616937  3.864616937  3.864616937     0.316912359  0.316912359  0.316912359


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.362E-05 0.362E-05 0.362E-05   -.138E-14 0.226E-15 -.187E-14   -.416E-16 0.000E+00 -.208E-16   0.288E-08 0.288E-08 0.288E-08
   -.362E-05 -.362E-05 -.362E-05   0.150E-14 -.480E-15 0.117E-14   0.416E-16 0.000E+00 0.139E-16   -.288E-08 -.288E-08 -.288E-08
 -----------------------------------------------------------------------------------------------
   0.256E-13 0.122E-13 0.194E-13   0.121E-15 -.254E-15 -.702E-15   0.000E+00 0.000E+00 -.694E-17   0.282E-15 -.116E-14 -.265E-14


 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  =       -10.81720429 eV

  energy  without entropy=      -10.81720429  energy(sigma->0) =      -10.81720429

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.7235905E-02-0.724E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.1913289E+01-0.191E+01


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


    POTLOK:  cpu time      0.1487: real time      0.1455


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


 stress matrix after NEB project (eV)
      0.00061      0.00000      0.00000
     -0.00000      0.00061     -0.00000
     -0.00000      0.00000      0.00061
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.001059    0.000612


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



 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time      1.7915: real time      1.7528
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    36636. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        471. kBytes
   fftplans  :       1184. kBytes
   grid      :       2809. kBytes
   one-center:         12. kBytes
   wavefun   :       2160. kBytes



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

                  Total CPU time used (sec):        7.520
                            User time (sec):        7.459
                          System time (sec):        0.061
                         Elapsed time (sec):        7.583

                   Maximum memory used (kb):      100172.
                   Average memory used (kb):          N/A

                          Minor page faults:        13620
                          Major page faults:           20
                 Voluntary context switches:         1302
