 vasp.6.4.1 05Apr23 (build Oct 13 2024 10:31:27) complex
 executed on             LinuxGNU date 2024.11.15  00:15:33
 running    1 mpi-ranks, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   ALGO = fast
   EDIFF = 2e-06
   ENCUT = 250
   GGA = ps
   ISMEAR = 0
   ISPIN = 1
   LASPH = .TRUE.
   LCHARG = .FALSE.
   LREAL = .FALSE.
   LVHAR = .TRUE.
   LWAVE = .FALSE.
   NEDOS = 100
   NELM = 200
   NELMIN = 4
   NWRITE = 1
   PREC = normal
   SIGMA = 0.05

 POTCAR:    PAW_PBE Si 05Jan2001
 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

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

  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0052 (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 =       14
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

 CHAIN: initializing optimizer

 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0

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



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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.500-   2 2.35   2 2.35   2 2.35   2 2.35
   2  0.750  0.750  0.750-   1 2.35   1 2.35   1 2.35   1 2.35

  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4328000800

  Lattice vectors:

 A1 = (   0.0000000000,   2.7164000400,   2.7164000400)
 A2 = (   2.7164000400,   0.0000000000,   2.7164000400)
 A3 = (   2.7164000400,   2.7164000400,   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 .


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


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

                                     Primitive cell

  volume of cell :      40.0877

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.716400040  2.716400040    -0.184067145  0.184067145  0.184067145
     2.716400040  0.000000000  2.716400040     0.184067145 -0.184067145  0.184067145
     2.716400040  2.716400040  0.000000000     0.184067145  0.184067145 -0.184067145

  length of vectors
     3.841569777  3.841569777  3.841569777     0.318813647  0.318813647  0.318813647

  position of ions in fractional coordinates (direct lattice)
     0.500000000  0.500000000  0.500000000
     0.750000000  0.750000000  0.750000000

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

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



 KPOINTS: # No comment

Read explicit list of k-points.

 Found     22 k-points:

 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      0.002915
  0.142857  0.000000  0.000000      0.023324
  0.285714  0.000000  0.000000      0.023324
  0.428571  0.000000  0.000000      0.023324
  0.142857  0.142857  0.000000      0.017493
  0.285714  0.142857  0.000000      0.069971
  0.428571  0.142857  0.000000      0.069971
 -0.428571  0.142857  0.000000      0.069971
 -0.285714  0.142857  0.000000      0.069971
 -0.142857  0.142857  0.000000      0.034985
  0.285714  0.285714  0.000000      0.017493
  0.428571  0.285714  0.000000      0.069971
 -0.428571  0.285714  0.000000      0.069971
 -0.285714  0.285714  0.000000      0.034985
  0.428571  0.428571  0.000000      0.017493
 -0.428571  0.428571  0.000000      0.034985
  0.428571  0.285714  0.142857      0.069971
 -0.428571  0.285714  0.142857      0.139942
 -0.428571  0.428571  0.142857      0.069971
 -0.285714  0.428571  0.142857      0.069971
  0.500000  0.011364  0.511364      0.000000
  0.500000  0.000000  0.500000      0.000000

 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      0.002915
 -0.026295  0.026295  0.026295      0.023324
 -0.052591  0.052591  0.052591      0.023324
 -0.078886  0.078886  0.078886      0.023324
  0.000000  0.000000  0.052591      0.017493
 -0.026295  0.026295  0.078886      0.069971
 -0.052591  0.052591  0.105181      0.069971
  0.105181 -0.105181 -0.052591      0.069971
  0.078886 -0.078886 -0.026295      0.069971
  0.052591 -0.052591  0.000000      0.034985
  0.000000  0.000000  0.105181      0.017493
 -0.026295  0.026295  0.131477      0.069971
  0.131477 -0.131477 -0.026295      0.069971
  0.105181 -0.105181  0.000000      0.034985
  0.000000  0.000000  0.157772      0.017493
  0.157772 -0.157772  0.000000      0.034985
 -0.000000  0.052591  0.105181      0.069971
  0.157772 -0.105181 -0.052591      0.139942
  0.184067 -0.131477 -0.026295      0.069971
  0.157772 -0.105181  0.000000      0.069971
  0.004183  0.184067  0.000000      0.000000
  0.000000  0.184067  0.000000      0.000000



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




 Dimension of arrays:
   k-points           NKPTS =     22   k-points in BZ     NKDIM =     22   number of bands    NBANDS=      8
   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=   3615
   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   6.92,  6.92,  6.92 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  13.85, 13.85, 13.85 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  =      1    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.   4.95  4.95  4.95*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 = 0.2E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.337E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.62E-07  absolut break condition
   DEPER  =   0.30     relativ break condition

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.04       135.26
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.956682  1.807868 12.452612  0.915241
  Thomas-Fermi vector in A             =   2.085632

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


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

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

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

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

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-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            4
 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 :       40.09
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.716400040  2.716400040    -0.184067145  0.184067145  0.184067145
     2.716400040  0.000000000  2.716400040     0.184067145 -0.184067145  0.184067145
     2.716400040  2.716400040  0.000000000     0.184067145  0.184067145 -0.184067145

  length of vectors
     3.841569777  3.841569777  3.841569777     0.318813647  0.318813647  0.318813647



 k-points in units of 2pi/SCALE and weight: # No comment
   0.00000000  0.00000000  0.00000000       0.003
  -0.02629531  0.02629531  0.02629531       0.023
  -0.05259061  0.05259061  0.05259061       0.023
  -0.07888592  0.07888592  0.07888592       0.023
   0.00000000  0.00000000  0.05259061       0.017
  -0.02629531  0.02629531  0.07888592       0.070
  -0.05259061  0.05259061  0.10518123       0.070
   0.10518123 -0.10518123 -0.05259061       0.070
   0.07888592 -0.07888592 -0.02629531       0.070
   0.05259061 -0.05259061  0.00000000       0.035
   0.00000000  0.00000000  0.10518123       0.017
  -0.02629531  0.02629531  0.13147653       0.070
   0.13147653 -0.13147653 -0.02629531       0.070
   0.10518123 -0.10518123  0.00000000       0.035
   0.00000000  0.00000000  0.15777184       0.017
   0.15777184 -0.15777184  0.00000000       0.035
  -0.00000000  0.05259061  0.10518123       0.070
   0.15777184 -0.10518123 -0.05259061       0.140
   0.18406714 -0.13147653 -0.02629531       0.070
   0.15777184 -0.10518123  0.00000000       0.070
   0.00418334  0.18406714  0.00000000       0.000
   0.00000000  0.18406714  0.00000000       0.000

 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
   0.50000000  0.01136364  0.51136364       0.000
   0.50000000  0.00000000  0.50000000       0.000

 position of ions in fractional coordinates (direct lattice)
   0.50000000  0.50000000  0.50000000
   0.75000000  0.75000000  0.75000000

 position of ions in cartesian coordinates  (Angst):
   2.71640004  2.71640004  2.71640004
   4.07460006  4.07460006  4.07460006



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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     339
 k-point   2 :   0.1429 0.0000 0.0000  plane waves:     344
 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:     351
 k-point   6 :   0.2857 0.1429 0.0000  plane waves:     354
 k-point   7 :   0.4286 0.1429 0.0000  plane waves:     357
 k-point   8 :  -0.4286 0.1429 0.0000  plane waves:     365
 k-point   9 :  -0.2857 0.1429 0.0000  plane waves:     356
 k-point  10 :  -0.1429 0.1429 0.0000  plane waves:     361
 k-point  11 :   0.2857 0.2857 0.0000  plane waves:     351
 k-point  12 :   0.4286 0.2857 0.0000  plane waves:     359
 k-point  13 :  -0.4286 0.2857 0.0000  plane waves:     365
 k-point  14 :  -0.2857 0.2857 0.0000  plane waves:     361
 k-point  15 :   0.4286 0.4286 0.0000  plane waves:     359
 k-point  16 :  -0.4286 0.4286 0.0000  plane waves:     361
 k-point  17 :   0.4286 0.2857 0.1429  plane waves:     358
 k-point  18 :  -0.4286 0.2857 0.1429  plane waves:     363
 k-point  19 :  -0.4286 0.4286 0.1429  plane waves:     358
 k-point  20 :  -0.2857 0.4286 0.1429  plane waves:     363
 k-point  21 :   0.5000 0.0114 0.5114  plane waves:     352
 k-point  22 :   0.5000 0.0000 0.5000  plane waves:     360

 maximum and minimum number of plane-waves per node :       365      339

 maximum number of plane-waves:       365
 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    34593. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        525. kBytes
   fftplans  :       1184. kBytes
   grid      :       1806. kBytes
   one-center:          6. kBytes
   wavefun   :       1072. 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
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         3319 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.518
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0005: real time      0.0005


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




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


    POTLOK:  cpu time      0.0088: real time      0.0088
    SETDIJ:  cpu time      0.0524: real time      0.0524
     EDDAV:  cpu time      0.0610: real time      0.0610
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.1226: real time      0.1226

 eigenvalue-minimisations  :   352
 total energy-change (2. order) :-0.2469516E+00  (-0.2315241E+03)
 number of electron       8.0000000 magnetization
 augmentation part        8.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -11.02430528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.46057654
  PAW double counting   =       174.95707044     -140.38057629
  entropy T*S    EENTRO =        -0.00066676
  eigenvalues    EBANDS =        13.60699975
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.24695165 eV

  energy without entropy =       -0.24628489  energy(sigma->0) =       -0.24661827


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




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


     EDDAV:  cpu time      0.0804: real time      0.0804
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0805: real time      0.0805

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1132822E+02  (-0.1111461E+02)
 number of electron       8.0000000 magnetization
 augmentation part        8.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -11.02430528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.46057654
  PAW double counting   =       174.95707044     -140.38057629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.27811500
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.57516963 eV

  energy without entropy =      -11.57516963  energy(sigma->0) =      -11.57516963


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




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


     EDDAV:  cpu time      0.0605: real time      0.0605
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0606: real time      0.0606

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1125235E+00  (-0.1125235E+00)
 number of electron       8.0000000 magnetization
 augmentation part        8.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -11.02430528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.46057654
  PAW double counting   =       174.95707044     -140.38057629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.16559155
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.68769309 eV

  energy without entropy =      -11.68769309  energy(sigma->0) =      -11.68769309


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




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


     EDDAV:  cpu time      0.0914: real time      0.0914
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0915: real time      0.0915

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.4019052E-03  (-0.4019052E-03)
 number of electron       8.0000000 magnetization
 augmentation part        8.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -11.02430528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.46057654
  PAW double counting   =       174.95707044     -140.38057629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.16518964
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.68809499 eV

  energy without entropy =      -11.68809499  energy(sigma->0) =      -11.68809499


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




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


     EDDAV:  cpu time      0.0610: real time      0.0610
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0036: real time      0.0036
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.0651: real time      0.0651

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1154684E-06  (-0.1154684E-06)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4662864 magnetization

 Broyden mixing:
  rms(total) = 0.53936E+00    rms(broyden)= 0.53934E+00
  rms(prec ) = 0.96543E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -11.02430528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.46057654
  PAW double counting   =       174.95707044     -140.38057629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.16518953
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.68809511 eV

  energy without entropy =      -11.68809511  energy(sigma->0) =      -11.68809511


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




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


    POTLOK:  cpu time      0.0070: real time      0.0070
    SETDIJ:  cpu time      0.0531: real time      0.0531
    EDDIAG:  cpu time      0.0160: real time      0.0160
  RMM-DIIS:  cpu time      0.0555: real time      0.0555
    ORTHCH:  cpu time      0.0004: real time      0.0004
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0041: real time      0.0041
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.1366: real time      0.1366

 eigenvalue-minimisations  :   354
 total energy-change (2. order) : 0.1545624E+00  (-0.5656251E-02)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4610436 magnetization

 Broyden mixing:
  rms(total) = 0.32451E+00    rms(broyden)= 0.32451E+00
  rms(prec ) = 0.56612E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5048
  2.5048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -12.46330339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.22996485
  PAW double counting   =       417.81530366     -383.34250052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.63182937
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.53353270 eV

  energy without entropy =      -11.53353270  energy(sigma->0) =      -11.53353270


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




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


    POTLOK:  cpu time      0.0092: real time      0.0092
    SETDIJ:  cpu time      0.0582: real time      0.0582
    EDDIAG:  cpu time      0.0169: real time      0.0169
  RMM-DIIS:  cpu time      0.0427: real time      0.0427
    ORTHCH:  cpu time      0.0004: real time      0.0004
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.1314: real time      0.1314

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.7049037E-01  (-0.1234379E-01)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4544498 magnetization

 Broyden mixing:
  rms(total) = 0.19435E-01    rms(broyden)= 0.19434E-01
  rms(prec ) = 0.42724E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1655
  1.9875  2.3434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -14.71979567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.85103076
  PAW double counting   =       995.15883775     -960.82316652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.71700985
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46304233 eV

  energy without entropy =      -11.46304233  energy(sigma->0) =      -11.46304233


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




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


    POTLOK:  cpu time      0.0081: real time      0.0081
    SETDIJ:  cpu time      0.0602: real time      0.0602
    EDDIAG:  cpu time      0.0153: real time      0.0153
  RMM-DIIS:  cpu time      0.0479: real time      0.0479
    ORTHCH:  cpu time      0.0007: real time      0.0007
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0036: real time      0.0036
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.1363: real time      0.1363

 eigenvalue-minimisations  :   374
 total energy-change (2. order) :-0.9458691E-03  (-0.8543500E-03)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4561288 magnetization

 Broyden mixing:
  rms(total) = 0.86112E-02    rms(broyden)= 0.86111E-02
  rms(prec ) = 0.14766E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3725
  2.6762  2.2207  2.2207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -14.58840053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.85299583
  PAW double counting   =      1009.97311704     -975.61527210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.56446019
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46398820 eV

  energy without entropy =      -11.46398820  energy(sigma->0) =      -11.46398820


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




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


    POTLOK:  cpu time      0.0066: real time      0.0066
    SETDIJ:  cpu time      0.0674: real time      0.0674
    EDDIAG:  cpu time      0.0174: real time      0.0174
  RMM-DIIS:  cpu time      0.0500: real time      0.0500
    ORTHCH:  cpu time      0.0006: real time      0.0005
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0059: real time      0.0059
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.1482: real time      0.1482

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.1932029E-03  (-0.1895373E-03)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4559395 magnetization

 Broyden mixing:
  rms(total) = 0.89137E-02    rms(broyden)= 0.89135E-02
  rms(prec ) = 0.12626E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8910
  2.6861  2.3542  2.3542  0.1694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -14.66482480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.84219719
  PAW double counting   =      1019.11008574     -984.75711473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.63476655
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46418140 eV

  energy without entropy =      -11.46418140  energy(sigma->0) =      -11.46418140


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




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


    POTLOK:  cpu time      0.0084: real time      0.0084
    SETDIJ:  cpu time      0.0556: real time      0.0556
    EDDIAG:  cpu time      0.0152: real time      0.0152
  RMM-DIIS:  cpu time      0.0451: real time      0.0451
    ORTHCH:  cpu time      0.0004: real time      0.0004
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0041: real time      0.0041
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.1294: real time      0.1294

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3557956E-04  (-0.3652016E-04)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4562729 magnetization

 Broyden mixing:
  rms(total) = 0.15780E-02    rms(broyden)= 0.15778E-02
  rms(prec ) = 0.27002E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9869
  3.0659  2.7233  2.1979  1.1021  0.8453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -14.63324523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.84590634
  PAW double counting   =      1004.33869287     -969.98255210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.60369079
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46421698 eV

  energy without entropy =      -11.46421698  energy(sigma->0) =      -11.46421698


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




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


    POTLOK:  cpu time      0.0079: real time      0.0079
    SETDIJ:  cpu time      0.0528: real time      0.0528
    EDDIAG:  cpu time      0.0197: real time      0.0197
  RMM-DIIS:  cpu time      0.0522: real time      0.0522
    ORTHCH:  cpu time      0.0003: real time      0.0003
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.1371: real time      0.1371

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.9495344E-05  (-0.9085002E-05)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4563059 magnetization

 Broyden mixing:
  rms(total) = 0.15600E-02    rms(broyden)= 0.15599E-02
  rms(prec ) = 0.17745E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7238
  3.1348  2.6423  2.1506  1.1143  0.8289  0.4719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -14.64632515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.84366220
  PAW double counting   =      1007.00540308     -972.64984046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.61509522
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46422647 eV

  energy without entropy =      -11.46422647  energy(sigma->0) =      -11.46422647


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




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


    POTLOK:  cpu time      0.0072: real time      0.0072
    SETDIJ:  cpu time      0.0550: real time      0.0550
    EDDIAG:  cpu time      0.0185: real time      0.0185
  RMM-DIIS:  cpu time      0.0488: real time      0.0488
    ORTHCH:  cpu time      0.0004: real time      0.0004
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1300: real time      0.1300

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.1609020E-05  (-0.1331141E-05)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4563059 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -14.64646894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.84360754
  PAW double counting   =      1007.28075552     -972.92517568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.61516552
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46422808 eV

  energy without entropy =      -11.46422808  energy(sigma->0) =      -11.46422808


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0460       2 -83.0460



 E-fermi :   6.0408     XC(G=0):  -9.5477     alpha+bet :-11.9660

 Fermi energy:         6.0408236727

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.2006      2.00000
      2       5.7943      2.00000
      3       5.7943      2.00000
      4       5.7943      2.00000
      5       8.3110      0.00000
      6       8.3110      0.00000
      7       8.3110      0.00000
      8       9.0945      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.9337      2.00000
      2       3.8414      2.00000
      3       5.4311      2.00000
      4       5.4311      2.00000
      5       8.1713      0.00000
      6       8.8383      0.00000
      7       8.8383      0.00000
      8      10.7609      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.1636      2.00000
      2       1.2062      2.00000
      3       4.9109      2.00000
      4       4.9109      2.00000
      5       7.6265      0.00000
      6       9.2825      0.00000
      7       9.2825      0.00000
      8      13.1531      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.1134      2.00000
      2      -0.8409      2.00000
      3       4.6216      2.00000
      4       4.6216      2.00000
      5       7.2978      0.00000
      6       9.1193      0.00000
      7       9.1194      0.00000
      8      13.3668      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.8434      2.00000
      2       4.1551      2.00000
      3       4.8040      2.00000
      4       4.8040      2.00000
      5       7.5999      0.00000
      6       9.7325      0.00000
      7       9.7325      0.00000
      8      10.1581      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.2341      2.00000
      2       2.0139      2.00000
      3       4.2145      2.00000
      4       4.2576      2.00000
      5       7.7941      0.00000
      6       9.6587      0.00000
      7      10.2714      0.00000
      8      10.5159      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.2182      2.00000
      2      -0.1888      2.00000
      3       3.5186      2.00000
      4       4.0694      2.00000
      5       7.8560      0.00000
      6       9.5660      0.00000
      7      10.2834      0.00000
      8      11.5066      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -3.6510      2.00000
      2      -1.0642      2.00000
      3       3.0989      2.00000
      4       4.2715      2.00000
      5       7.9603      0.00000
      6       9.4613      0.00000
      7       9.8761      0.00000
      8      13.8608      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.5896      2.00000
      2       0.4976      2.00000
      3       3.0986      2.00000
      4       4.7926      2.00000
      5       8.3809      0.00000
      6       9.6424      0.00000
      7       9.6615      0.00000
      8      12.3709      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.4958      2.00000
      2       2.6381      2.00000
      3       3.7892      2.00000
      4       5.3925      2.00000
      5       8.8048      0.00000
      6       9.0412      0.00000
      7       9.2907      0.00000
      8      11.3559      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -4.7887      2.00000
      2       1.6248      2.00000
      3       3.6293      2.00000
      4       3.6293      2.00000
      5       6.6241      0.00000
      6       8.2993      0.00000
      7      12.1597      0.00000
      8      12.1597      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.8812      2.00000
      2       0.1145      2.00000
      3       2.6274      2.00000
      4       3.3678      2.00000
      5       6.9057      0.00000
      6       8.3997      0.00000
      7      12.3785      0.00000
      8      12.5443      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -2.9523      2.00000
      2      -1.0779      2.00000
      3       1.6587      2.00000
      4       3.5393      2.00000
      5       7.1435      0.00000
      6      10.6604      0.00000
      7      12.0324      0.00000
      8      12.1056      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.6090      2.00000
      2      -0.3201      2.00000
      3       1.5805      2.00000
      4       4.0950      2.00000
      5       7.7659      0.00000
      6      11.2079      0.00000
      7      11.5315      0.00000
      8      12.3382      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -3.0942      2.00000
      2      -0.8849      2.00000
      3       2.9932      2.00000
      4       2.9932      2.00000
      5       6.2552      0.00000
      6       6.7665      0.00000
      7      14.8124      0.00000
      8      14.8124      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -2.1352      2.00000
      2      -1.8498      2.00000
      3       2.0712      2.00000
      4       3.0558      2.00000
      5       6.5554      0.00000
      6       7.8384      0.00000
      7      14.5794      0.00000
      8      15.0369      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -4.4777      2.00000
      2       0.8802      2.00000
      3       2.6274      2.00000
      4       3.9791      2.00000
      5       8.3033      0.00000
      6       9.5413      0.00000
      7       9.8813      0.00000
      8      11.9061      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -3.4263      2.00000
      2      -0.6667      2.00000
      3       2.0536      2.00000
      4       3.4312      2.00000
      5       8.7824      0.00000
      6       9.2075      0.00000
      7      11.1985      0.00000
      8      12.3564      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.8856      2.00000
      2      -0.9684      2.00000
      3       2.1393      2.00000
      4       2.5556      2.00000
      5       7.9197      0.00000
      6       8.2785      0.00000
      7      11.9019      0.00000
      8      14.4195      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.4414      2.00000
      2      -1.3693      2.00000
      3       1.4847      2.00000
      4       2.6488      2.00000
      5       8.4458      0.00000
      6      10.5564      0.00000
      7      11.3919      0.00000
      8      11.5213      0.00000

 k-point    21 :       0.5000    0.0114    0.5114
  band No.  band energies     occupation
      1      -2.0419      2.00000
      2      -2.0419      2.00000
      3       2.9051      2.00000
      4       2.9051      2.00000
      5       6.4027      0.00000
      6       6.4028      0.00000
      7      15.8298      0.00000
      8      15.8298      0.00000

 k-point    22 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation
      1      -2.0427      2.00000
      2      -2.0427      2.00000
      3       2.9120      2.00000
      4       2.9120      2.00000
      5       6.3889      0.00000
      6       6.3890      0.00000
      7      15.8477      0.00000
      8      15.8478      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

 pseudopotential strength for first ion, spin component:           1
 18.404  25.676  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.676  35.825  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.178  -0.000  -0.000   7.783  -0.000  -0.000
 -0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.783  -0.000
 -0.000  -0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.783
 -0.000  -0.000   7.783  -0.000  -0.000  14.510  -0.000  -0.000
 -0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.510  -0.000
 -0.000  -0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.510
 total augmentation occupancy for first ion, spin component:           1
  6.290  -2.472   0.000   0.000   0.000  -0.000   0.000   0.000
 -2.472   1.075  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   3.281   0.000   0.000  -0.789  -0.000   0.000
  0.000  -0.000  -0.000   3.281  -0.000  -0.000  -0.789   0.000
 -0.000  -0.000  -0.000   0.000   3.281   0.000   0.000  -0.789
 -0.000  -0.000  -0.789   0.000  -0.000   0.198  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.789   0.000  -0.000   0.198   0.000
  0.000  -0.000  -0.000   0.000  -0.789  -0.000   0.000   0.198


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


    CHARGE:  cpu time      0.0043: real time      0.0043
    FORLOC:  cpu time      0.0004: real time      0.0004
    FORNL :  cpu time      0.0082: real time      0.0082
    STRESS:  cpu time      0.0215: real time      0.0215
    FORCOR:  cpu time      0.0078: real time      0.0078
    FORHAR:  cpu time      0.0020: real time      0.0020
    MIXING:  cpu time      0.0004: real time      0.0004
    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     3.35895     3.35895     3.35895
  Ewald     -76.14861   -76.14861   -76.14861     0.00000     0.00000    -0.00000
  Hartree     4.88032     4.88032     4.88032    -0.00000    -0.00000    -0.00000
  E(xc)     -25.56170   -25.56170   -25.56170     0.00001     0.00001     0.00001
  Local     -29.17589   -29.17589   -29.17589     0.00005     0.00005     0.00005
  n-local    78.94388    79.92232    74.21427     2.34937    -1.18531     0.65372
  augment   -11.47298   -11.47298   -11.47298    -0.00004    -0.00004    -0.00004
  Kinetic    58.38693    56.01384    54.87702     3.52287    -0.75339     0.94295
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00048    -0.00048    -0.00048     0.00000     0.00000     0.00000
  in kB      -0.01917    -0.01917    -0.01917     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 :       40.09
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.716400040  2.716400040    -0.184067145  0.184067145  0.184067145
     2.716400040  0.000000000  2.716400040     0.184067145 -0.184067145  0.184067145
     2.716400040  2.716400040  0.000000000     0.184067145  0.184067145 -0.184067145

  length of vectors
     3.841569777  3.841569777  3.841569777     0.318813647  0.318813647  0.318813647


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.279E-05 0.279E-05 0.272E-05   0.194E-14 0.236E-15 0.270E-14   0.555E-16 0.971E-16 0.590E-16   -.563E-06 -.563E-06 -.563E-06
   -.279E-05 -.279E-05 -.272E-05   -.182E-14 -.613E-15 -.289E-14   -.347E-16 -.111E-15 -.625E-16   0.563E-06 0.563E-06 0.563E-06
 -----------------------------------------------------------------------------------------------
   0.806E-13 0.185E-13 -.914E-14   0.122E-15 -.376E-15 -.194E-15   0.208E-16 -.139E-16 -.347E-17   0.290E-14 0.454E-14 -.214E-14


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.71640      2.71640      2.71640         0.000000     -0.000000      0.000000
      4.07460      4.07460      4.07460        -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  =       -11.46422808 eV

  energy  without entropy=      -11.46422808  energy(sigma->0) =      -11.46422808



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


    POTLOK:  cpu time      0.0689: real time      0.0689


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


 stress matrix after NEB project (eV)
     -0.00048     -0.00000      0.00000
      0.00000     -0.00048     -0.00000
     -0.00000      0.00000     -0.00048
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.000831    0.000480
     LOOP+:  cpu time      1.5447: real time      1.5528
    4ORBIT:  cpu time      0.0000: real time      0.0003

 total amount of memory used by VASP MPI-rank0    34593. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        525. kBytes
   fftplans  :       1184. kBytes
   grid      :       1806. kBytes
   one-center:          6. kBytes
   wavefun   :       1072. kBytes



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

                  Total CPU time used (sec):        1.842
                            User time (sec):        1.809
                          System time (sec):        0.033
                         Elapsed time (sec):        2.075

                   Maximum memory used (kb):      100292.
                   Average memory used (kb):          N/A

                          Minor page faults:         9357
                          Major page faults:           10
                 Voluntary context switches:         1071
