 vasp.6.4.2 20Jul23 (build Jun 09 2024 21:22:44) complex                        
  
 executed on             LinuxIFC date 2024.08.30  10:31:28
 running   32 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    1 groups
 distr:  one band on NCORE=  16 cores,    2 groups


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


 INCAR:
   SYSTEM = Generated By Q_robot
   PREC = A
   ISTART = 0
   ICHARG = 2
   GGA = PE
   ISPIN = 2
   ENCUT = 500
   NELM = 300
   EDIFF = 1E-05
   LREAL = AUTO
   ALGO = All
   EDIFFG = -0.03
   NSW = 500
   IBRION = 2
   POTIM = 0.10
   ISIF = 2
   ISYM = 2
   LWAVE = F
   LCHARG = F
   LVHAR = F
   LORBIT = 11
   NWRITE = 0
   LSCALAPACK = F
   NCORE = 16
   ISMEAR = 0
   SIGMA = 0.01

 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 -----------------------------------------------------------------------------
|                                                                             |
|           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 N 08Apr2002                   
  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
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'small supercell' and for smaller cells       |
|     it is recommended to use the reciprocal-space projection scheme!        |
|     The real-space optimization is not efficient for small cells and it     |
|     is also less accurate ...                                               |
|     Therefore, set LREAL=.FALSE. in the INCAR file.                         |
|                                                                             |
 -----------------------------------------------------------------------------

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 11.31, 22.87] = [ 35.82,146.48] Ry 
 Optimized for a Real-space Cutoff    1.43 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    11.310    79.467    0.42E-04    0.81E-04    0.60E-06
   0     10    11.310    66.151    0.40E-04    0.81E-04    0.60E-06
   1      9    11.310    17.416    0.14E-03    0.88E-04    0.14E-05
   1      9    11.310    12.382    0.15E-03    0.93E-04    0.14E-05
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 11.29, 22.57] = [ 35.68,142.71] Ry 
 Optimized for a Real-space Cutoff    1.20 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    11.287    19.460    0.22E-03    0.50E-03    0.19E-06
   0      8    11.287    12.209    0.21E-03    0.48E-03    0.18E-06
   1      8    11.287     4.655    0.21E-03    0.11E-04    0.26E-06
  PAW_PBE N 08Apr2002                   :
 energy of atom  1       EATOM= -264.5486
 kinetic energy error for atom=    0.0138 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
 
 
 POSCAR: Nis(111)
  positions in cartesian coordinates
  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
 


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


 ion  position               nearest neighbor table
   1  0.367  0.392  0.404-   2 1.02   3 1.02   4 1.02
   2  0.408  0.367  0.423-   1 1.02
   3  0.327  0.367  0.423-   1 1.02
   4  0.367  0.438  0.425-   1 1.02
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    8000.0000

  direct lattice vectors                    reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000

  position of ions in fractional coordinates (direct lattice)
     0.367433185  0.391568872  0.404493670
     0.408449700  0.367422641  0.423041881
     0.326518442  0.367415905  0.423272544
     0.367487385  0.438352073  0.425029155

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4

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

 
 
 KPOINTS: Kpoints                                 

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     10
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =   5233   max aug-charges    IRDMAX=   5390
   dimension x,y,z NGX =   150 NGY =  150 NGZ =  150
   dimension x,y,z NGXF=   300 NGYF=  300 NGZF=  300
   support grid    NGXF=   300 NGYF=  300 NGZF=  300
   ions per type =               1   3
   NGX,Y,Z   is equivalent  to a cutoff of  12.47, 12.47, 12.47 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.94, 24.94, 24.94 a.u.

 SYSTEM =  Generated By Q_robot                    
 POSCAR =  Nis(111)                                

 Startparameter for this run:
   NWRITE =      0    write-flag & timer
   PREC   = a         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  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.  36.46 36.46 36.46*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =    300;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =    500    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    500    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   =      2    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  = 0.1000    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 = 0.63E+47 mass=  -0.914E-26a.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 =  14.00  1.00
  Ionic Valenz
   ZVAL   =   5.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  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  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    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 =  0.25E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =    2000.00     13496.67
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.163710  0.309367  0.364649  0.026801
  Thomas-Fermi vector in A             =   0.862763
 
 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        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    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
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 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            6
 real space projection scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      500.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 
 k-points in units of 2pi/SCALE and weight: Kpoints                                 
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Kpoints                                 
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.36743319  0.39156887  0.40449367
   0.40844970  0.36742264  0.42304188
   0.32651844  0.36741591  0.42327254
   0.36748739  0.43835207  0.42502916
 
 position of ions in cartesian coordinates  (Angst):
   7.34866371  7.83137745  8.08987339
   8.16899400  7.34845282  8.46083761
   6.53036885  7.34831811  8.46545088
   7.34974770  8.76704147  8.50058311
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  203269

 maximum and minimum number of plane-waves per node :     12716    12694

 maximum number of plane-waves:    203269
 maximum index in each direction: 
   IXMAX=   36   IYMAX=   36   IZMAX=   36
   IXMIN=  -36   IYMIN=  -36   IZMIN=  -36


 real space projection operators:
  total allocation   :        660.05 KBytes
  max/ min on nodes  :         42.13         39.87


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


 total amount of memory used by VASP MPI-rank0   163446. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        404. kBytes
   fftplans  :      36502. kBytes
   grid      :      90432. kBytes
   one-center:          6. kBytes
   wavefun   :       6102. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 73   NGY = 73   NGZ = 73
  (NGX  =300   NGY  =300   NGZ  =300)
  gives a total of 389017 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization       4.0000000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          306
 Maximum index for augmentation-charges          181 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.089
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0015: real time      0.0015


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




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


    POTLOK:  cpu time      1.9191: real time      2.1211
    SETDIJ:  cpu time      0.0126: real time      0.0128
    TRIAL :  cpu time      1.0395: real time      1.2850
    CORREC:  cpu time      0.0000: real time      0.0000
    --------------------------------------------
      LOOP:  cpu time      2.9921: real time      3.4409

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.5322585E+02  (-0.9823770E+02)
 number of electron       8.0000000 magnetization       4.0000000
 augmentation part        8.0000000 magnetization       4.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -382.33856271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.73006999
  PAW double counting   =       210.17925320     -211.38920522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -65.45877147
  atomic energy  EATOM  =       301.99413909
  ---------------------------------------------------
  free energy    TOTEN  =        53.22584994 eV

  energy without entropy =       53.22584994  energy(sigma->0) =       53.22584994


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




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


    TRIAL :  cpu time      1.0882: real time      1.3432
    CORREC:  cpu time      0.0000: real time      0.0000
    --------------------------------------------
      LOOP:  cpu time      1.0901: real time      1.3491

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.4944025E+02  (-0.4764002E+02)
 number of electron       8.0000000 magnetization       4.0000000
 augmentation part        8.0000000 magnetization       4.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -382.33856271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.73006999
  PAW double counting   =       210.17925320     -211.38920522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -114.89902426
  atomic energy  EATOM  =       301.99413909
  ---------------------------------------------------
  free energy    TOTEN  =         3.78559715 eV

  energy without entropy =        3.78559715  energy(sigma->0) =        3.78559715


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




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


    TRIAL :  cpu time      1.0465: real time      1.1850
    CORREC:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      1.0526: real time      1.1919

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1925953E+02  (-0.1923937E+02)
 number of electron       8.0000000 magnetization       4.0000000
 augmentation part        8.0000000 magnetization       4.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -382.33856271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.73006999
  PAW double counting   =       210.17925320     -211.38920522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -134.15855872
  atomic energy  EATOM  =       301.99413909
  ---------------------------------------------------
  free energy    TOTEN  =       -15.47393731 eV

  energy without entropy =      -15.47393731  energy(sigma->0) =      -15.47393731


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




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


    TRIAL :  cpu time      1.0495: real time      1.0650
    CORREC:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      1.0529: real time      1.0732

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.1825620E+01  (-0.1825419E+01)
 number of electron       8.0000000 magnetization       4.0000000
 augmentation part        8.0000000 magnetization       4.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -382.33856271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.73006999
  PAW double counting   =       210.17925320     -211.38920522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -135.98417827
  atomic energy  EATOM  =       301.99413909
  ---------------------------------------------------
  free energy    TOTEN  =       -17.29955686 eV

  energy without entropy =      -17.29955686  energy(sigma->0) =      -17.29955686


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




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


    TRIAL :  cpu time      0.9954: real time      1.0416
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.2502: real time      0.2593
    --------------------------------------------
      LOOP:  cpu time      1.2507: real time      1.3089

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.1782801E-01  (-0.1782792E-01)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.4114266 magnetization      -0.0208027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -382.33856271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.73006999
  PAW double counting   =       210.17925320     -211.38920522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -136.00200629
  atomic energy  EATOM  =       301.99413909
  ---------------------------------------------------
  free energy    TOTEN  =       -17.31738488 eV

  energy without entropy =      -17.31738488  energy(sigma->0) =      -17.31738488


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




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


    POTLOK:  cpu time      1.9149: real time      1.9403
    SETDIJ:  cpu time      0.0168: real time      0.0171
    TRIAL :  cpu time      0.4295: real time      0.6461
    CORREC:  cpu time      2.6202: real time      2.6504
    CHARGE:  cpu time      0.1765: real time      0.1790
    --------------------------------------------
      LOOP:  cpu time      5.1605: real time      5.4409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4563961E+01  (-0.5331516E+01)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.3126354 magnetization      -0.0115505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -479.02762095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.89669976
  PAW double counting   =       643.76796557     -645.70921294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -38.18432152
  atomic energy  EATOM  =       301.99413909
  ---------------------------------------------------
  free energy    TOTEN  =       -12.75342391 eV

  energy without entropy =      -12.75342391  energy(sigma->0) =      -12.75342391


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




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


    POTLOK:  cpu time      2.3099: real time      2.3378
    SETDIJ:  cpu time      0.0154: real time      0.0157
    TRIAL :  cpu time      0.4453: real time      0.5018
    CORREC:  cpu time      2.3463: real time      2.3774
    CHARGE:  cpu time      0.2000: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time      5.3276: real time      5.4480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5445862E+01  (-0.8320198E+00)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2873484 magnetization      -0.0092496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -423.38801160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82224641
  PAW double counting   =       625.03163870     -626.62050183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -96.54772367
  atomic energy  EATOM  =       301.99413909
  ---------------------------------------------------
  free energy    TOTEN  =       -18.19928584 eV

  energy without entropy =      -18.19928584  energy(sigma->0) =      -18.19928584


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




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


    POTLOK:  cpu time      1.9794: real time      2.0061
    SETDIJ:  cpu time      0.0182: real time      0.0185
    TRIAL :  cpu time      0.4760: real time      0.5252
    CORREC:  cpu time      2.4045: real time      2.4372
    CHARGE:  cpu time      0.2007: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time      5.0831: real time      5.1978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8358871E+00  (-0.3561458E+00)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2936135 magnetization      -0.0070552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -422.14692324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83945172
  PAW double counting   =       619.25066585     -620.75834340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.72309006
  atomic energy  EATOM  =       301.99413909
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03517297 eV

  energy without entropy =      -19.03517297  energy(sigma->0) =      -19.03517297


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




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


    POTLOK:  cpu time      2.3519: real time      2.3813
    SETDIJ:  cpu time      0.0278: real time      0.0284
    TRIAL :  cpu time      0.4620: real time      0.4940
    CORREC:  cpu time      2.2740: real time      2.3030
    CHARGE:  cpu time      0.2076: real time      0.2103
    --------------------------------------------
      LOOP:  cpu time      5.3278: real time      5.4244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3558852E+00  (-0.1067847E+00)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2972026 magnetization      -0.0037859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -422.87085957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94138016
  PAW double counting   =       603.68963731     -605.20909454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.44518770
  atomic energy  EATOM  =       301.99413909
  ---------------------------------------------------
  free energy    TOTEN  =       -19.39105819 eV

  energy without entropy =      -19.39105819  energy(sigma->0) =      -19.39105819


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




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


    POTLOK:  cpu time      2.0781: real time      2.1031
    SETDIJ:  cpu time      0.0184: real time      0.0188
    TRIAL :  cpu time      0.4154: real time      0.4433
    CORREC:  cpu time      2.1545: real time      2.1787
    CHARGE:  cpu time      0.1669: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      4.8385: real time      4.9193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1063733E+00  (-0.2947402E-01)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2971420 magnetization      -0.0010261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -422.47197617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91876485
  PAW double counting   =       591.70095048     -593.23164062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.91659615
  atomic energy  EATOM  =       301.99413909
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49743147 eV

  energy without entropy =      -19.49743147  energy(sigma->0) =      -19.49743147


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




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


    POTLOK:  cpu time      1.8404: real time      1.8601
    SETDIJ:  cpu time      0.0126: real time      0.0127
    TRIAL :  cpu time      0.4793: real time      0.4846
    CORREC:  cpu time      2.0314: real time      2.0513
    CHARGE:  cpu time      0.1587: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      4.5275: real time      4.5798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2932337E-01  (-0.8669265E-02)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2963216 magnetization       0.0004567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -422.22140677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89399790
  PAW double counting   =       586.76456551     -588.29678554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.17019209
  atomic energy  EATOM  =       301.99413909
  ---------------------------------------------------
  free energy    TOTEN  =       -19.52675484 eV

  energy without entropy =      -19.52675484  energy(sigma->0) =      -19.52675484


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




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


    POTLOK:  cpu time      1.7972: real time      1.8138
    SETDIJ:  cpu time      0.0222: real time      0.0224
    TRIAL :  cpu time      0.3869: real time      0.4090
    CORREC:  cpu time      1.9882: real time      2.0078
    CHARGE:  cpu time      0.1530: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      4.3562: real time      4.4164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8620361E-02  (-0.2122297E-02)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2958092 magnetization       0.0007616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.99333139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87477930
  PAW double counting   =       586.12891357     -587.65889313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.38990971
  atomic energy  EATOM  =       301.99413909
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53537520 eV

  energy without entropy =      -19.53537520  energy(sigma->0) =      -19.53537520


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




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


    POTLOK:  cpu time      1.7767: real time      1.7935
    SETDIJ:  cpu time      0.0149: real time      0.0150
    TRIAL :  cpu time      0.4197: real time      0.4243
    CORREC:  cpu time      2.0359: real time      2.0564
    CHARGE:  cpu time      0.1525: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      4.4070: real time      4.4551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2115305E-02  (-0.4569398E-03)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2956550 magnetization       0.0006703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.93844544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86930855
  PAW double counting   =       586.54316335     -588.07151553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.44306759
  atomic energy  EATOM  =       301.99413909
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53749050 eV

  energy without entropy =      -19.53749050  energy(sigma->0) =      -19.53749050


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




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


    POTLOK:  cpu time      1.8386: real time      1.8559
    SETDIJ:  cpu time      0.0289: real time      0.0292
    TRIAL :  cpu time      0.4129: real time      0.4198
    CORREC:  cpu time      2.0363: real time      2.0556
    CHARGE:  cpu time      0.1768: real time      0.1786
    --------------------------------------------
      LOOP:  cpu time      4.5005: real time      4.5510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4562877E-03  (-0.1442620E-03)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2956922 magnetization       0.0004654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.90416270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86687955
  PAW double counting   =       586.35794920     -587.88583531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47584368
  atomic energy  EATOM  =       301.99413909
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53794679 eV

  energy without entropy =      -19.53794679  energy(sigma->0) =      -19.53794679


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




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      1.7973: real time      1.8139
    SETDIJ:  cpu time      0.0204: real time      0.0205
    TRIAL :  cpu time      0.4224: real time      0.4265
    CORREC:  cpu time      2.0616: real time      2.0813
    CHARGE:  cpu time      0.1544: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      4.4629: real time      4.5051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1444602E-03  (-0.5414866E-04)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2957520 magnetization       0.0002468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.89744145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86652271
  PAW double counting   =       585.90305234     -587.43109908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.48219193
  atomic energy  EATOM  =       301.99413909
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53809125 eV

  energy without entropy =      -19.53809125  energy(sigma->0) =      -19.53809125


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




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      1.7893: real time      1.8065
    SETDIJ:  cpu time      0.0133: real time      0.0134
    TRIAL :  cpu time      0.4055: real time      0.4100
    CORREC:  cpu time      2.0163: real time      2.0356
    CHARGE:  cpu time      0.1536: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      4.3918: real time      4.4399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5428504E-04  (-0.1642431E-04)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2957776 magnetization       0.0001028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.89287096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86633326
  PAW double counting   =       585.58371126     -587.11196087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.48642437
  atomic energy  EATOM  =       301.99413909
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53814553 eV

  energy without entropy =      -19.53814553  energy(sigma->0) =      -19.53814553


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      2.0421: real time      2.0592
    SETDIJ:  cpu time      0.0192: real time      0.0194
    TRIAL :  cpu time      0.3903: real time      0.4243
    CORREC:  cpu time      1.9807: real time      2.0000
    CHARGE:  cpu time      0.1575: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      4.5959: real time      4.6735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1643225E-04  (-0.4904310E-05)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2957707 magnetization       0.0000257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.89485824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86649776
  PAW double counting   =       585.53639686     -587.06471553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.48454896
  atomic energy  EATOM  =       301.99413909
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53816197 eV

  energy without entropy =      -19.53816197  energy(sigma->0) =      -19.53816197


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      1.7555: real time      1.7719
    SETDIJ:  cpu time      0.0126: real time      0.0127
    TRIAL :  cpu time      0.3943: real time      0.3987
    CORREC:  cpu time      2.0062: real time      2.0252
    EDDIAG:  cpu time      0.1543: real time      0.1861
    CHARGE:  cpu time      0.1662: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time      4.5002: real time      4.5736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4885915E-05  (-0.1455052E-05)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2957727 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.89212850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86636372
  PAW double counting   =       585.59944502     -587.12772599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.48718727
  atomic energy  EATOM  =       301.99413909
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53816685 eV

  energy without entropy =      -19.53816685  energy(sigma->0) =      -19.53816685


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


  average scaling for gradient   1.3123


 average (electrostatic) potential at core
  the test charge radii are     0.7089  0.5201
  (the norm of the test charge is              1.0000)
       1 -72.8045       2 -43.2355       3 -43.2342       4 -43.2337
 
 
 
 E-fermi :  -6.0561     XC(G=0):  -0.0885     alpha+bet : -0.0212

 Fermi energy:        -6.0561423474

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.1266      1.00000
      2     -11.2378      1.00000
      3     -11.2368      1.00000
      4      -6.1409      1.00000
      5      -0.7505      0.00000
      6       0.0606      0.00000
      7       0.3179      0.00000
      8       0.3804      0.00000
      9       0.3820      0.00000
     10       0.5686      0.00000
 Fermi energy:        -6.0561423474

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.1264      1.00000
      2     -11.2378      1.00000
      3     -11.2368      1.00000
      4      -6.1409      1.00000
      5      -0.7550      0.00000
      6       0.0550      0.00000
      7       0.2781      0.00000
      8       0.2839      0.00000
      9       0.3317      0.00000
     10       0.3804      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
 13.831  16.606   0.000  -0.005  -0.000   0.001  -0.020  -0.000
 16.606  19.940   0.000  -0.007  -0.000   0.001  -0.025  -0.000
  0.000   0.000  -7.204  -0.002   0.000  -9.961  -0.003   0.000
 -0.005  -0.007  -0.002  -7.137   0.000  -0.003  -9.857   0.000
 -0.000  -0.000   0.000   0.000  -7.204   0.000   0.000  -9.961
  0.001   0.001  -9.961  -0.003   0.000 -13.118  -0.004   0.000
 -0.020  -0.025  -0.003  -9.857   0.000  -0.004 -12.958   0.000
 -0.000  -0.000   0.000   0.000  -9.961   0.000   0.000 -13.119
 pseudopotential strength for first ion, spin component:           2
 13.831  16.606   0.000  -0.005  -0.000   0.001  -0.020  -0.000
 16.606  19.940   0.000  -0.007  -0.000   0.001  -0.025  -0.000
  0.000   0.000  -7.204  -0.002  -0.000  -9.961  -0.003  -0.000
 -0.005  -0.007  -0.002  -7.137   0.000  -0.003  -9.857   0.000
 -0.000  -0.000  -0.000   0.000  -7.204  -0.000   0.000  -9.961
  0.001   0.001  -9.961  -0.003  -0.000 -13.118  -0.004   0.000
 -0.020  -0.025  -0.003  -9.857   0.000  -0.004 -12.958   0.000
 -0.000  -0.000  -0.000   0.000  -9.961   0.000   0.000 -13.118
 total augmentation occupancy for first ion, spin component:           1
  7.302  -3.340  -0.032   1.213   0.004   0.009  -0.345  -0.001
 -3.340   1.647   0.028  -1.067  -0.003  -0.006   0.224   0.001
 -0.032   0.028   2.641   0.006  -0.000  -0.578  -0.006   0.000
  1.213  -1.067   0.006   2.413  -0.001  -0.006  -0.343   0.001
  0.004  -0.003  -0.000  -0.001   2.642   0.000   0.001  -0.578
  0.009  -0.006  -0.578  -0.006   0.000   0.126   0.002   0.000
 -0.345   0.224  -0.006  -0.343   0.001   0.002   0.053  -0.000
 -0.001   0.001   0.000   0.001  -0.578   0.000  -0.000   0.126
 total augmentation occupancy for first ion, spin component:           2
 -0.003   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.002  -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 ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.235   2.707   0.000   3.943
    2        0.644   0.080   0.000   0.724
    3        0.644   0.080   0.000   0.724
    4        0.644   0.080   0.000   0.724
--------------------------------------------------
tot          3.167   2.948   0.000   6.115



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    FORLOC:  cpu time      0.0282: real time      0.0283
    FORNL :  cpu time      0.3062: real time      0.3098
    STRESS:  cpu time      0.9709: real time      0.9814
    FORCOR:  cpu time      1.6213: real time      1.6349
    OFIELD:  cpu time      0.0104: real time      0.0105

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      82.07805    82.01206     8.38994     0.00151     1.93604    -0.20357
  Hartree   145.33103   145.32077   131.24580     0.00137     0.37035    -0.03966
  E(xc)     -30.78152   -30.78172   -31.03443     0.00002     0.00669    -0.00071
  Local    -295.99513  -295.93945  -229.22883    -0.00333    -1.75414     0.18571
  n-local   -21.89319   -21.89373   -23.89816     0.00044     0.05316    -0.00593
  augment     1.17838     1.17860     1.76495    -0.00002    -0.01548     0.00173
  Kinetic   119.95823   119.97498   142.64224    -0.00190    -0.59897     0.06395
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09531    -0.09965    -0.08965    -0.00190    -0.00236     0.00152
  in kB      -0.01909    -0.01996    -0.01795    -0.00038    -0.00047     0.00031
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.144E+00 -.129E+01 0.488E+02   -.229E+00 0.207E+01 -.781E+02   0.822E-01 -.771E+00 0.293E+02
   -.576E+02 0.338E+02 -.225E+02   0.634E+02 -.372E+02 0.249E+02   -.581E+01 0.342E+01 -.239E+01
   0.574E+02 0.338E+02 -.228E+02   -.632E+02 -.372E+02 0.252E+02   0.580E+01 0.342E+01 -.242E+01
   -.662E-01 -.658E+02 -.253E+02   0.732E-01 0.724E+02 0.279E+02   -.699E-02 -.663E+01 -.267E+01
 -----------------------------------------------------------------------------------------------
   -.589E-01 0.572E+00 -.218E+02   0.178E-14 -.142E-13 0.000E+00   0.589E-01 -.571E+00 0.218E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.34866      7.83138      8.08987        -0.003478      0.004994      0.006265
      8.16899      7.34845      8.46084        -0.015475      0.008517     -0.000234
      6.53037      7.34832      8.46545         0.018994      0.010895     -0.001996
      7.34975      8.76704      8.50058        -0.000041     -0.024406     -0.004035
 -----------------------------------------------------------------------------------
    total drift:                                0.000013      0.000209     -0.001816


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53816685 eV

  energy  without entropy=      -19.53816685  energy(sigma->0) =      -19.53816685
 


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


    POTLOK:  cpu time      1.7084: real time      1.7229


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     73.6046: real time     75.7219
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.235   2.707   0.000   3.943
    2        0.644   0.080   0.000   0.724
    3        0.644   0.080   0.000   0.724
    4        0.644   0.080   0.000   0.724
--------------------------------------------------
tot          3.167   2.948   0.000   6.115



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 

 total amount of memory used by VASP MPI-rank0   163446. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        404. kBytes
   fftplans  :      36502. kBytes
   grid      :      90432. kBytes
   one-center:          6. kBytes
   wavefun   :       6102. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       78.379
                            User time (sec):       76.882
                          System time (sec):        1.497
                         Elapsed time (sec):       85.250
  
                   Maximum memory used (kb):      528140.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       118714
                          Major page faults:          121
                 Voluntary context switches:         8339
