 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.11.14  00:45:28
 running    2 mpi-ranks, on    1 nodes
 each image running on    2 cores
 distrk:  each k-point on    2 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    2 groups


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


 INCAR:
   SYSTEM = Al100-bent-force-variant
   ENCUT = 450
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   ISPIN = 1
   ISMEAR = 0
   SIGMA = 0.1
   NBANDS = 48
   LREAL = .FALSE.
   LASPH = .TRUE.
   ISYM = 0
   ISIF = 2
   IBRION = 3
   NSW = 1
   NELM = 150
   ALGO = Normal
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   POTIM = 0
   ICHAIN = 0
   IMAGES = 1
   IOPT = 0
   SPRING = -5
   LCLIMB = .FALSE.
   NCORE = 1
   LTANGENTOLD = .FALSE.
   LDNEB = .FALSE.
   LDNEBORG = .FALSE.
   EFIRST = -43.21081228
   ELAST = -43.21081229

 POTCAR:    PAW_PBE Al 04Jan2001                  
 POTCAR:    PAW_PBE Al 04Jan2001                  
   SHA256 =  17880443556af62b473fe41b62a467bd001ad55d2cabe504a3f22e34d4e9db96 Al/POTCAR             
   COPYR  = (c) Copyright 04Jan2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =    53.5387 eV,    3.9350 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al 04Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   26.981; ZVAL   =    3.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)                               
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  291.052                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.939    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.966    radius for radial grids                                                     
   RDEPT  =    1.856    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -7.7528455     23  1.900                                                                 
     0     -3.3096929     23  1.900                                                                 
     1     -2.7120682     23  1.900                                                                 
     1     13.6058260     23  1.900                                                                 
     2     -2.7211652      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Al 04Jan2001                  :
 energy of atom  1       EATOM=  -53.5387
 kinetic energy error for atom=    0.0004 (will be added to EATOM!!)
 
 
 POSCAR: Al
  positions in direct lattice
  velocities in cartesian coordinates


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 6.6.0, (04/01/26)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Quick-Min optimizer
 CHAIN: Read ICHAIN            0
 CHAIN: Running the NEB
 NEB:          SPRING     -5.000000
 NEB:          LCLIMB      F
 NEB:     LTANGENTOLD      F
 NEB:           LDNEB      F
 NEB:        LDNEBORG      F
 NEB:        LNEBCELL      F
 NEB:          EFIRST    -43.210812
 NEB:           ELAST    -43.210812
 
 POSCAR: Al
  positions in direct lattice
  velocities in cartesian coordinates
 
 POSCAR: Al
  positions in direct lattice
  velocities in cartesian coordinates
 
 POSCAR: Al
  positions in direct lattice
  velocities in cartesian coordinates
 
 POSCAR: Al
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.373-   2 2.86   3 2.86   3 2.86   2 2.86   7 2.86   8 2.86   5 2.86   6 2.86

   2  0.500  0.000  0.373-   1 2.86   4 2.86   4 2.86   1 2.86   7 2.86   8 2.86   5 2.86   6 2.86

   3  0.000  0.500  0.373-   1 2.86   4 2.86   1 2.86   4 2.86   7 2.86   8 2.86   5 2.86   6 2.86

   4  0.500  0.500  0.373-   2 2.86   3 2.86   2 2.86   3 2.86   7 2.86   8 2.86   5 2.86   6 2.86

   5  0.250  0.250  0.457-   9 2.69  11 2.70  10 2.73  12 2.73   6 2.86   7 2.86   7 2.86   6 2.86
                             1 2.86   2 2.86   3 2.86   4 2.86
   6  0.750  0.250  0.457-   9 2.69  11 2.70  10 2.73  12 2.73   5 2.86   8 2.86   8 2.86   5 2.86
                             1 2.86   2 2.86   3 2.86   4 2.86
   7  0.250  0.750  0.457-  10 2.65  12 2.65  11 2.77   9 2.79   5 2.86   8 2.86   5 2.86   8 2.86
                             1 2.86   2 2.86   3 2.86   4 2.86
   8  0.750  0.750  0.457-  10 2.65  12 2.65  11 2.77   9 2.79   6 2.86   7 2.86   6 2.86   7 2.86
                             1 2.86   2 2.86   3 2.86   4 2.86
   9  0.000  0.017  0.533-   5 2.69   6 2.69  11 2.71   7 2.79   8 2.79  10 2.87  10 2.87  11 3.02

  10  0.500  0.986  0.530-   8 2.65   7 2.65  12 2.70  13 2.71   6 2.73   5 2.73   9 2.87   9 2.87
                            12 3.02
  11  0.000  0.489  0.533-   5 2.70   6 2.70   9 2.71   7 2.77   8 2.77  12 2.87  12 2.87   9 3.02

  12  0.500  0.514  0.530-   8 2.65   7 2.65  13 2.66  10 2.70   6 2.73   5 2.73  11 2.87  11 2.87
                            10 3.02
  13  0.516  0.257  0.622-  12 2.66  10 2.71
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :     792.2408

  direct lattice vectors                    reciprocal lattice vectors
     5.727564928  0.000000000  0.000000000     0.174594267  0.000000000  0.000000000
     0.000000000  5.727564928  0.000000000     0.000000000  0.174594267  0.000000000
     0.000000000  0.000000000 24.150000000     0.000000000  0.000000000  0.041407867

  length of vectors
     5.727564928  5.727564928 24.150000000     0.174594267  0.174594267  0.041407867

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.372670807
     0.500000000  0.000000000  0.372670807
     0.000000000  0.500000000  0.372670807
     0.500000000  0.500000000  0.372670807
     0.250000000  0.250000000  0.456521739
     0.750000000  0.250000000  0.456521739
     0.250000000  0.750000000  0.456521739
     0.750000000  0.750000000  0.456521739
     0.000000006  0.016810144  0.532628337
     0.500000004  0.986096709  0.529869379
     0.000000006  0.489300655  0.532628336
     0.500000003  0.513903291  0.529869379
     0.515713461  0.256983771  0.621553301

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13

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

 
 
 KPOINTS: Small teaching Gamma mesh               

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.087297133  0.000000000  0.000000000     0.500000000  0.000000000  0.000000000
     0.000000000  0.087297133  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.041407867     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.087297133  0.087297133  0.041407867

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.087297  0.000000  0.000000      1.000000
  0.000000  0.087297  0.000000      1.000000
  0.087297  0.087297  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=     48
   number of dos      NEDOS =    301   number of ions     NIONS =     13
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 268800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  13403
   dimension x,y,z NGX =    40 NGY =   40 NGZ =  168
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  336
   support grid    NGXF=    80 NGYF=   80 NGZF=  336
   ions per type =              13
   NGX,Y,Z   is equivalent  to a cutoff of  11.61, 11.61, 11.56 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.22, 23.22, 23.13 a.u.

 SYSTEM =  Al100-bent-force-variant                
 POSCAR =  Al                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    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  =  450.0 eV  33.07 Ry    5.75 a.u.   9.91  9.91 41.77*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-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

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      1    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =      3    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 =     11    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.0000    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 = 0.00E+00 mass=  -0.750E-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 =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      39.0000    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  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   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 =  0.52E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      60.94       411.25
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.599990  1.133817  4.897933  0.359988
  Thomas-Fermi vector in A             =   1.651680
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 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
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   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
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 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
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   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


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


 quickmin algorithm: (dynamic with friction)
   using selective dynamics as specified on POSCAR
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after 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           28
 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  =   0.10


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


  energy-cutoff  :      450.00
  volume of cell :      792.24
      direct lattice vectors                 reciprocal lattice vectors
     5.727564928  0.000000000  0.000000000     0.174594267  0.000000000  0.000000000
     0.000000000  5.727564928  0.000000000     0.000000000  0.174594267  0.000000000
     0.000000000  0.000000000 24.150000000     0.000000000  0.000000000  0.041407867

  length of vectors
     5.727564928  5.727564928 24.150000000     0.174594267  0.174594267  0.041407867


 
 k-points in units of 2pi/SCALE and weight: Small teaching Gamma mesh               
   0.00000000  0.00000000  0.00000000       0.250
   0.08729713  0.00000000  0.00000000       0.250
   0.00000000  0.08729713  0.00000000       0.250
   0.08729713  0.08729713  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: Small teaching Gamma mesh               
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.37267081
   0.50000000  0.00000000  0.37267081
   0.00000000  0.50000000  0.37267081
   0.50000000  0.50000000  0.37267081
   0.25000000  0.25000000  0.45652174
   0.75000000  0.25000000  0.45652174
   0.25000000  0.75000000  0.45652174
   0.75000000  0.75000000  0.45652174
   0.00000001  0.01681014  0.53262834
   0.50000000  0.98609671  0.52986938
   0.00000001  0.48930066  0.53262834
   0.50000000  0.51390329  0.52986938
   0.51571346  0.25698377  0.62155330
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  9.00000000
   2.86378246  0.00000000  9.00000000
   0.00000000  2.86378246  9.00000000
   2.86378246  2.86378246  9.00000000
   1.43189123  1.43189123 11.02500000
   4.29567370  1.43189123 11.02500000
   1.43189123  4.29567370 11.02500000
   4.29567370  4.29567370 11.02500000
   0.00000003  0.09628119 12.86297435
   2.86378248  5.64793292 12.79634549
   0.00000003  2.80250127 12.86297433
   2.86378248  2.94341447 12.79634551
   2.95378233  1.47189124 15.01051222
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   17091
 k-point     2 :   0.5000 0.0000 0.0000  plane waves:   17180
 k-point     3 :   0.0000 0.5000 0.0000  plane waves:   17180
 k-point     4 :   0.5000 0.5000 0.0000  plane waves:   17220

 maximum and minimum number of plane-waves per node :     17220    17091

 maximum number of plane-waves:     17220
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=   41
   IXMIN=  -10   IYMIN=  -10   IZMIN=  -41


 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   164558. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       7990. kBytes
   fftplans                                :      37328. kBytes
   grid                                    :      62592. kBytes
   one-center                              :         39. kBytes
   wavefun                                 :      26609. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 83
  (NGX  = 80   NGY  = 80   NGZ  =336)
  gives a total of  29963 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      39.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         6425 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.192
 Maximum number of real-space cells   4x   4x   1
 Maximum number of reciprocal cells   2x   2x   6

    FEWALD:  cpu time      0.0035: real time      0.0035


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




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


    POTLOK:  cpu time      0.7929: real time      0.7930
    SETDIJ:  cpu time      0.2914: real time      0.2914
     EDDAV:  cpu time      3.8963: real time      3.8964
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.9816: real time      4.9818

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.9946469E+02  (-0.9793701E+03)
 number of electron      39.0000000 magnetization 
 augmentation part       39.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4216.91638835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -345.35944084
  PAW double counting   =       860.60204264     -445.19306984
  entropy T*S    EENTRO =        -0.03046166
  eigenvalues    EBANDS =      -112.47418143
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        99.46468647 eV

  energy without entropy =       99.49514813  energy(sigma->0) =       99.47991730


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




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


     EDDAV:  cpu time      4.8638: real time      4.8652
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      4.8643: real time      4.8656

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1369315E+03  (-0.1289395E+03)
 number of electron      39.0000000 magnetization 
 augmentation part       39.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4216.91638835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -345.35944084
  PAW double counting   =       860.60204264     -445.19306984
  entropy T*S    EENTRO =        -0.03488152
  eigenvalues    EBANDS =      -249.40124175
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -37.46679371 eV

  energy without entropy =      -37.43191219  energy(sigma->0) =      -37.44935295


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




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


     EDDAV:  cpu time      4.5561: real time      4.5568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      4.5566: real time      4.5573

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8313041E+01  (-0.7978078E+01)
 number of electron      39.0000000 magnetization 
 augmentation part       39.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4216.91638835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -345.35944084
  PAW double counting   =       860.60204264     -445.19306984
  entropy T*S    EENTRO =        -0.02773739
  eigenvalues    EBANDS =      -257.72142652
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.77983436 eV

  energy without entropy =      -45.75209697  energy(sigma->0) =      -45.76596566


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




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


     EDDAV:  cpu time      5.0672: real time      5.0674
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      5.0677: real time      5.0679

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3568940E+00  (-0.3565996E+00)
 number of electron      39.0000000 magnetization 
 augmentation part       39.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4216.91638835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -345.35944084
  PAW double counting   =       860.60204264     -445.19306984
  entropy T*S    EENTRO =        -0.02784507
  eigenvalues    EBANDS =      -258.07821281
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.13672832 eV

  energy without entropy =      -46.10888325  energy(sigma->0) =      -46.12280578


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




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


     EDDAV:  cpu time      5.2321: real time      5.2323
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1989: real time      0.1990
    MIXING:  cpu time      0.0365: real time      0.0365
    --------------------------------------------
      LOOP:  cpu time      5.4681: real time      5.4683

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1648542E-01  (-0.1648474E-01)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5291802 magnetization 

 Broyden mixing:
  rms(total) = 0.61394E+00    rms(broyden)= 0.61394E+00
  rms(prec ) = 0.85869E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4216.91638835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -345.35944084
  PAW double counting   =       860.60204264     -445.19306984
  entropy T*S    EENTRO =        -0.02783969
  eigenvalues    EBANDS =      -258.09470360
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.15321373 eV

  energy without entropy =      -46.12537405  energy(sigma->0) =      -46.13929389


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




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


    POTLOK:  cpu time      0.7761: real time      0.7762
    SETDIJ:  cpu time      0.2954: real time      0.2954
     EDDAV:  cpu time      4.6041: real time      4.6073
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1754: real time      0.1754
    MIXING:  cpu time      0.0255: real time      0.0255
    --------------------------------------------
      LOOP:  cpu time      5.8770: real time      5.8803

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.3647862E+01  (-0.4847601E+00)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5309208 magnetization 

 Broyden mixing:
  rms(total) = 0.29920E+00    rms(broyden)= 0.29920E+00
  rms(prec ) = 0.33025E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4114
  1.4114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4257.66572103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -344.82034875
  PAW double counting   =      1213.36168405     -798.04730483
  entropy T*S    EENTRO =        -0.05550813
  eigenvalues    EBANDS =      -214.11433932
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.50535206 eV

  energy without entropy =      -42.44984393  energy(sigma->0) =      -42.47759799


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




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


    POTLOK:  cpu time      0.7561: real time      0.7562
    SETDIJ:  cpu time      0.2934: real time      0.2934
     EDDAV:  cpu time      4.7971: real time      4.7997
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1743: real time      0.1743
    MIXING:  cpu time      0.0256: real time      0.0256
    --------------------------------------------
      LOOP:  cpu time      6.0470: real time      6.0497

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.1543947E+00  (-0.1116477E+00)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5371370 magnetization 

 Broyden mixing:
  rms(total) = 0.14735E+00    rms(broyden)= 0.14735E+00
  rms(prec ) = 0.16484E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4993
  1.1460  1.8525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4268.39024267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -344.33547390
  PAW double counting   =      1517.91822595    -1102.65133180
  entropy T*S    EENTRO =        -0.06690262
  eigenvalues    EBANDS =      -203.66141827
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.35095736 eV

  energy without entropy =      -42.28405474  energy(sigma->0) =      -42.31750605


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




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


    POTLOK:  cpu time      0.7572: real time      0.7572
    SETDIJ:  cpu time      0.2928: real time      0.2928
     EDDAV:  cpu time      4.6021: real time      4.6043
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1742: real time      0.1742
    MIXING:  cpu time      0.0259: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time      5.8526: real time      5.8549

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.6422027E-01  (-0.1609563E-01)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5397802 magnetization 

 Broyden mixing:
  rms(total) = 0.65299E-01    rms(broyden)= 0.65299E-01
  rms(prec ) = 0.96024E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2733
  2.0019  1.1243  0.6936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4274.33846307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.93710083
  PAW double counting   =      1720.54884693    -1305.32740844
  entropy T*S    EENTRO =        -0.07183245
  eigenvalues    EBANDS =      -197.99696517
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28673709 eV

  energy without entropy =      -42.21490464  energy(sigma->0) =      -42.25082086


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




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


    POTLOK:  cpu time      0.7570: real time      0.7571
    SETDIJ:  cpu time      0.2932: real time      0.2932
     EDDAV:  cpu time      4.5400: real time      4.5424
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1736: real time      0.1737
    MIXING:  cpu time      0.0260: real time      0.0260
    --------------------------------------------
      LOOP:  cpu time      5.7903: real time      5.7928

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.1680947E-01  (-0.4206532E-02)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5397715 magnetization 

 Broyden mixing:
  rms(total) = 0.41456E-01    rms(broyden)= 0.41456E-01
  rms(prec ) = 0.65507E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1702
  2.0281  1.0054  1.0054  0.6417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4277.62332414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.79616946
  PAW double counting   =      1769.89320719    -1354.68648827
  entropy T*S    EENTRO =        -0.06913537
  eigenvalues    EBANDS =      -194.82420353
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.26992763 eV

  energy without entropy =      -42.20079226  energy(sigma->0) =      -42.23535994


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




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


    POTLOK:  cpu time      0.7543: real time      0.7543
    SETDIJ:  cpu time      0.2932: real time      0.2932
     EDDAV:  cpu time      4.5560: real time      4.5598
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1733: real time      0.1733
    MIXING:  cpu time      0.0258: real time      0.0258
    --------------------------------------------
      LOOP:  cpu time      5.8030: real time      5.8070

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.7065489E-02  (-0.1696827E-02)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5405885 magnetization 

 Broyden mixing:
  rms(total) = 0.31989E-01    rms(broyden)= 0.31989E-01
  rms(prec ) = 0.41541E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3390
  2.1796  2.1796  0.9695  0.9695  0.3970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4280.22674001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.72465955
  PAW double counting   =      1781.21616709    -1366.01536192
  entropy T*S    EENTRO =        -0.08140473
  eigenvalues    EBANDS =      -192.26704897
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.26286214 eV

  energy without entropy =      -42.18145741  energy(sigma->0) =      -42.22215977


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




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


    POTLOK:  cpu time      0.7461: real time      0.7461
    SETDIJ:  cpu time      0.2928: real time      0.2933
     EDDAV:  cpu time      4.6319: real time      4.6343
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1802: real time      0.1808
    MIXING:  cpu time      0.0265: real time      0.0265
    --------------------------------------------
      LOOP:  cpu time      5.8779: real time      5.8816

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.6789311E-03  (-0.8236117E-03)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5403808 magnetization 

 Broyden mixing:
  rms(total) = 0.16845E-01    rms(broyden)= 0.16845E-01
  rms(prec ) = 0.30977E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3741
  2.5642  2.5642  1.0252  0.8588  0.8588  0.3732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4282.12772963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.63763077
  PAW double counting   =      1764.39130303    -1349.19415724
  entropy T*S    EENTRO =        -0.07089527
  eigenvalues    EBANDS =      -190.46061715
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.26354107 eV

  energy without entropy =      -42.19264580  energy(sigma->0) =      -42.22809343


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




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


    POTLOK:  cpu time      0.7515: real time      0.7515
    SETDIJ:  cpu time      0.2931: real time      0.2933
     EDDAV:  cpu time      4.7537: real time      4.7570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1882: real time      0.1885
    MIXING:  cpu time      0.0269: real time      0.0269
    --------------------------------------------
      LOOP:  cpu time      6.0138: real time      6.0177

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.2671877E-02  (-0.5513482E-03)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5404951 magnetization 

 Broyden mixing:
  rms(total) = 0.81507E-02    rms(broyden)= 0.81507E-02
  rms(prec ) = 0.11858E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3807
  2.6189  2.6189  1.2504  1.2504  0.7741  0.7741  0.3782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4285.37564425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.56719669
  PAW double counting   =      1760.57574291    -1345.38165665
  entropy T*S    EENTRO =        -0.07973378
  eigenvalues    EBANDS =      -187.26856670
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.26086919 eV

  energy without entropy =      -42.18113541  energy(sigma->0) =      -42.22100230


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




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


    POTLOK:  cpu time      0.7605: real time      0.7606
    SETDIJ:  cpu time      0.2928: real time      0.2941
     EDDAV:  cpu time      4.7224: real time      4.7251
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1859: real time      0.1870
    MIXING:  cpu time      0.0273: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time      5.9895: real time      5.9946

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1132581E-02  (-0.1085613E-03)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5406054 magnetization 

 Broyden mixing:
  rms(total) = 0.61011E-02    rms(broyden)= 0.61011E-02
  rms(prec ) = 0.92484E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4945
  3.7712  2.6839  1.5690  1.0893  0.8868  0.8868  0.6908  0.3783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4286.26063216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.55148191
  PAW double counting   =      1754.67678299    -1339.48035362
  entropy T*S    EENTRO =        -0.07834078
  eigenvalues    EBANDS =      -186.40416224
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.26200177 eV

  energy without entropy =      -42.18366099  energy(sigma->0) =      -42.22283138


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




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


    POTLOK:  cpu time      0.7559: real time      0.7560
    SETDIJ:  cpu time      0.2928: real time      0.2940
     EDDAV:  cpu time      4.5552: real time      4.5579
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1833: real time      0.1833
    MIXING:  cpu time      0.0278: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time      5.8155: real time      5.8194

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.9172842E-03  (-0.7467439E-04)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5405431 magnetization 

 Broyden mixing:
  rms(total) = 0.25296E-02    rms(broyden)= 0.25296E-02
  rms(prec ) = 0.38150E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5833
  4.3856  2.7156  1.9286  1.2082  1.2082  0.3781  0.8727  0.8727  0.6801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4287.84142503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.53243183
  PAW double counting   =      1741.12354268    -1325.92430294
  entropy T*S    EENTRO =        -0.08010521
  eigenvalues    EBANDS =      -184.84438269
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.26291906 eV

  energy without entropy =      -42.18281385  energy(sigma->0) =      -42.22286645


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




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


    POTLOK:  cpu time      0.7620: real time      0.7626
    SETDIJ:  cpu time      0.2932: real time      0.2938
     EDDAV:  cpu time      4.5637: real time      4.5660
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1822: real time      0.1822
    MIXING:  cpu time      0.0280: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time      5.8296: real time      5.8332

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8935905E-03  (-0.1121020E-04)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5406224 magnetization 

 Broyden mixing:
  rms(total) = 0.14956E-02    rms(broyden)= 0.14956E-02
  rms(prec ) = 0.24684E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6521
  5.2818  2.8377  2.0789  1.3807  0.3781  1.0957  1.0957  0.8420  0.8420  0.6882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4288.19973909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.53139531
  PAW double counting   =      1740.44171274    -1325.24135271
  entropy T*S    EENTRO =        -0.08020049
  eigenvalues    EBANDS =      -184.48902375
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.26381265 eV

  energy without entropy =      -42.18361216  energy(sigma->0) =      -42.22371240


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




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


    POTLOK:  cpu time      0.7531: real time      0.7532
    SETDIJ:  cpu time      0.2935: real time      0.2935
     EDDAV:  cpu time      4.3082: real time      4.3119
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1659: real time      0.1659
    MIXING:  cpu time      0.0320: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time      5.5533: real time      5.5570

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.7266977E-03  (-0.7137370E-05)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5406133 magnetization 

 Broyden mixing:
  rms(total) = 0.12641E-02    rms(broyden)= 0.12641E-02
  rms(prec ) = 0.18908E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7026
  4.9042  3.4853  2.5697  1.7099  0.3781  1.1812  1.1812  0.9207  0.9207  0.7567
  0.7216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4288.40608993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.53135246
  PAW double counting   =      1738.48027319    -1323.27910444
  entropy T*S    EENTRO =        -0.07964103
  eigenvalues    EBANDS =      -184.28481062
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.26453934 eV

  energy without entropy =      -42.18489831  energy(sigma->0) =      -42.22471883


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




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


    POTLOK:  cpu time      0.7555: real time      0.7566
    SETDIJ:  cpu time      0.2934: real time      0.2934
     EDDAV:  cpu time      4.2700: real time      4.2728
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1618: real time      0.1618
    MIXING:  cpu time      0.0286: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      5.5098: real time      5.5137

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4007552E-03  (-0.2494842E-05)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5406511 magnetization 

 Broyden mixing:
  rms(total) = 0.50258E-03    rms(broyden)= 0.50258E-03
  rms(prec ) = 0.74339E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8229
  6.1677  3.7324  2.5577  2.0983  1.4446  0.3781  1.1215  1.1215  0.8966  0.8966
  0.7300  0.7300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4288.49870480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.53137711
  PAW double counting   =      1739.96651642    -1324.76564278
  entropy T*S    EENTRO =        -0.07991644
  eigenvalues    EBANDS =      -184.19200134
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.26494010 eV

  energy without entropy =      -42.18502366  energy(sigma->0) =      -42.22498188


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




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


    POTLOK:  cpu time      0.7270: real time      0.7272
    SETDIJ:  cpu time      0.2944: real time      0.2944
     EDDAV:  cpu time      4.1723: real time      4.1757
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1675: real time      0.1675
    MIXING:  cpu time      0.0293: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time      5.3911: real time      5.3947

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1873704E-03  (-0.1448443E-05)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5406709 magnetization 

 Broyden mixing:
  rms(total) = 0.28266E-03    rms(broyden)= 0.28266E-03
  rms(prec ) = 0.40381E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8589
  6.2016  4.1608  2.7703  2.3491  1.4775  1.4775  0.3781  1.0021  1.0021  0.9317
  0.9317  0.7159  0.7676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4288.58393730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.53136555
  PAW double counting   =      1739.43104120    -1324.23035756
  entropy T*S    EENTRO =        -0.07999456
  eigenvalues    EBANDS =      -184.10669965
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.26512747 eV

  energy without entropy =      -42.18513291  energy(sigma->0) =      -42.22513019


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.7401: real time      0.7407
    SETDIJ:  cpu time      0.2939: real time      0.2939
     EDDAV:  cpu time      4.1324: real time      4.1347
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1672: real time      0.1672
    MIXING:  cpu time      0.0294: real time      0.0294
    --------------------------------------------
      LOOP:  cpu time      5.3634: real time      5.3663

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.5615678E-04  (-0.3181056E-06)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5406763 magnetization 

 Broyden mixing:
  rms(total) = 0.13321E-03    rms(broyden)= 0.13321E-03
  rms(prec ) = 0.21391E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9037
  6.6162  4.4894  2.8284  2.4522  1.8570  1.5317  0.3781  1.1328  1.1328  0.9364
  0.9364  0.8862  0.7189  0.7547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4288.59796011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.53099187
  PAW double counting   =      1739.33074516    -1324.13023567
  entropy T*S    EENTRO =        -0.07993668
  eigenvalues    EBANDS =      -184.09299040
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.26518363 eV

  energy without entropy =      -42.18524694  energy(sigma->0) =      -42.22521528


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.6913: real time      0.6914
    SETDIJ:  cpu time      0.2929: real time      0.2929
     EDDAV:  cpu time      3.8224: real time      3.8246
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1727: real time      0.1727
    MIXING:  cpu time      0.0304: real time      0.0304
    --------------------------------------------
      LOOP:  cpu time      5.0102: real time      5.0125

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.3149338E-04  (-0.1227134E-06)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5406779 magnetization 

 Broyden mixing:
  rms(total) = 0.96853E-04    rms(broyden)= 0.96853E-04
  rms(prec ) = 0.13979E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9461
  7.0466  4.2683  3.3027  2.5836  2.1193  1.5476  1.5476  0.3781  1.0369  1.0369
  0.9456  0.9456  0.9528  0.7176  0.7623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4288.60710694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.53108100
  PAW double counting   =      1739.27176637    -1324.07127000
  entropy T*S    EENTRO =        -0.07994777
  eigenvalues    EBANDS =      -184.08376173
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.26521512 eV

  energy without entropy =      -42.18526735  energy(sigma->0) =      -42.22524124


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.7170: real time      0.7171
    SETDIJ:  cpu time      0.2936: real time      0.2936
     EDDAV:  cpu time      3.9291: real time      3.9313
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1814: real time      0.1814
    MIXING:  cpu time      0.0307: real time      0.0307
    --------------------------------------------
      LOOP:  cpu time      5.1523: real time      5.1547

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1618064E-04  (-0.3881410E-07)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5406785 magnetization 

 Broyden mixing:
  rms(total) = 0.46161E-04    rms(broyden)= 0.46161E-04
  rms(prec ) = 0.81857E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9977
  7.2476  4.7185  3.5342  2.6161  2.4297  1.9134  0.3781  1.3598  1.3598  1.0386
  1.0386  0.9520  0.9520  0.9478  0.7183  0.7584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4288.61420448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.53107912
  PAW double counting   =      1739.19070619    -1323.99017053
  entropy T*S    EENTRO =        -0.07996207
  eigenvalues    EBANDS =      -184.07670725
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.26523130 eV

  energy without entropy =      -42.18526923  energy(sigma->0) =      -42.22525027


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.7169: real time      0.7170
    SETDIJ:  cpu time      0.2932: real time      0.2932
     EDDAV:  cpu time      3.7925: real time      3.7941
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1818: real time      0.1818
    MIXING:  cpu time      0.0311: real time      0.0311
    --------------------------------------------
      LOOP:  cpu time      5.0160: real time      5.0177

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.1033881E-04  (-0.3217775E-07)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5406792 magnetization 

 Broyden mixing:
  rms(total) = 0.32786E-04    rms(broyden)= 0.32786E-04
  rms(prec ) = 0.51954E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0386
  7.3912  4.9225  3.7556  2.9245  2.4492  1.9304  1.9304  0.3781  1.2845  1.2845
  1.0326  1.0326  0.9917  0.9355  0.9355  0.7184  0.7585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4288.61193793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.53114921
  PAW double counting   =      1739.16730881    -1323.96673625
  entropy T*S    EENTRO =        -0.07994428
  eigenvalues    EBANDS =      -184.07896872
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.26524164 eV

  energy without entropy =      -42.18529736  energy(sigma->0) =      -42.22526950


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.7402: real time      0.7404
    SETDIJ:  cpu time      0.2915: real time      0.2915
     EDDAV:  cpu time      3.8570: real time      3.8594
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1886: real time      0.1886
    MIXING:  cpu time      0.0324: real time      0.0324
    --------------------------------------------
      LOOP:  cpu time      5.1103: real time      5.1128

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.5939746E-05  (-0.2219228E-07)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5406802 magnetization 

 Broyden mixing:
  rms(total) = 0.15890E-04    rms(broyden)= 0.15890E-04
  rms(prec ) = 0.27149E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1186
  7.3929  6.1276  4.0135  3.2520  2.7079  2.1862  1.7378  0.3781  1.4770  1.3921
  1.0567  1.0567  1.0111  1.0111  0.9292  0.9292  0.7186  0.7576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4288.61365087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.53115408
  PAW double counting   =      1739.14330327    -1323.94272599
  entropy T*S    EENTRO =        -0.07995643
  eigenvalues    EBANDS =      -184.07724943
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.26524758 eV

  energy without entropy =      -42.18529115  energy(sigma->0) =      -42.22526936


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.7449: real time      0.7454
    SETDIJ:  cpu time      0.2928: real time      0.2928
     EDDAV:  cpu time      3.7273: real time      3.7289
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1784: real time      0.1784
    MIXING:  cpu time      0.0321: real time      0.0321
    --------------------------------------------
      LOOP:  cpu time      4.9759: real time      4.9781

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.3003994E-05  (-0.1006635E-07)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5406815 magnetization 

 Broyden mixing:
  rms(total) = 0.11887E-04    rms(broyden)= 0.11887E-04
  rms(prec ) = 0.14146E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1622
  7.5410  7.1117  3.8062  3.8062  2.7095  2.3062  1.7705  1.7705  0.3781  1.4564
  0.7185  0.7584  1.0468  1.0468  1.0010  1.0010  1.0104  0.9217  0.9217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4288.61217241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.53114663
  PAW double counting   =      1739.13561362    -1323.93504432
  entropy T*S    EENTRO =        -0.07995209
  eigenvalues    EBANDS =      -184.07873470
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.26525058 eV

  energy without entropy =      -42.18529849  energy(sigma->0) =      -42.22527454


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      0.7375: real time      0.7378
    SETDIJ:  cpu time      0.2946: real time      0.2946
     EDDAV:  cpu time      3.6038: real time      3.6059
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      4.6364: real time      4.6388

 eigenvalue-minimisations  :   344
 total energy-change (2. order) :-0.9764274E-06  (-0.2745587E-08)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5406815 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3663.55525258
  -Hartree energ DENC   =     -4288.61227769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.53114604
  PAW double counting   =      1739.11692846    -1323.91636287
  entropy T*S    EENTRO =        -0.07995220
  eigenvalues    EBANDS =      -184.07862718
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.26525156 eV

  energy without entropy =      -42.18529936  energy(sigma->0) =      -42.22527546


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -81.6068       2 -81.5166       3 -81.6153       4 -81.5272       5 -81.1028
       6 -81.0868       7 -81.1262       8 -81.1165       9 -81.4883      10 -81.1004
      11 -81.4773      12 -81.0789      13 -81.7458
 
 
 
 E-fermi :  -0.9399     XC(G=0):  -3.6773     alpha+bet : -4.0278

 val. band max:       -0.9601209591   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9360640531   @ k =   0.5000   0.0000   0.0000
 fundamental gap:      0.0240569060
 Fermi energy:        -0.9398522003

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2922      2.00000
      2      -9.0409      2.00000
      3      -7.0429      2.00000
      4      -6.9356      2.00000
      5      -6.8150      2.00000
      6      -6.7671      2.00000
      7      -6.1880      2.00000
      8      -4.7954      2.00000
      9      -4.6858      2.00000
     10      -4.6331      2.00000
     11      -4.5442      2.00000
     12      -3.8694      2.00000
     13      -3.1903      2.00000
     14      -3.1739      2.00000
     15      -2.0949      2.00000
     16      -1.9422      2.00000
     17      -1.9320      2.00000
     18      -1.5737      2.00000
     19      -1.5232      2.00000
     20      -1.0809      1.95390
     21      -1.0067      1.65561
     22      -0.9601      1.22561
     23      -0.7456      0.00601
     24       0.0808      0.00000
     25       0.4004      0.00000
     26       0.7888      0.00000
     27       0.8334      0.00000
     28       1.1990      0.00000
     29       1.5686      0.00000
     30       1.8981      0.00000
     31       2.2463      0.00000
     32       2.3292      0.00000
     33       2.3829      0.00000
     34       2.9940      0.00000
     35       3.3236      0.00000
     36       3.4453      0.00000
     37       3.5134      0.00000
     38       3.7800      0.00000
     39       4.3683      0.00000
     40       4.8712      0.00000
     41       4.9094      0.00000
     42       4.9882      0.00000
     43       5.2229      0.00000
     44       5.2389      0.00000
     45       5.2406      0.00000
     46       5.4184      0.00000
     47       5.5684      0.00000
     48       5.6054      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2114      2.00000
      2     -10.1416      2.00000
      3      -8.0221      2.00000
      4      -7.8615      2.00000
      5      -5.9933      2.00000
      6      -5.8831      2.00000
      7      -5.8416      2.00000
      8      -5.6812      2.00000
      9      -5.4248      2.00000
     10      -4.4710      2.00000
     11      -3.6592      2.00000
     12      -3.6493      2.00000
     13      -3.5467      2.00000
     14      -3.4993      2.00000
     15      -3.0811      2.00000
     16      -1.7490      2.00000
     17      -1.5491      2.00000
     18      -1.5399      2.00000
     19      -1.2909      2.00000
     20      -0.9361      0.95728
     21      -0.5533      0.00000
     22       0.0261      0.00000
     23       0.2675      0.00000
     24       0.5807      0.00000
     25       0.7093      0.00000
     26       1.1443      0.00000
     27       1.2688      0.00000
     28       2.1187      0.00000
     29       2.2970      0.00000
     30       2.7154      0.00000
     31       2.7229      0.00000
     32       2.8713      0.00000
     33       2.9304      0.00000
     34       2.9981      0.00000
     35       3.0507      0.00000
     36       3.3436      0.00000
     37       3.8117      0.00000
     38       3.8416      0.00000
     39       3.9956      0.00000
     40       4.0228      0.00000
     41       4.2501      0.00000
     42       4.5500      0.00000
     43       4.8308      0.00000
     44       4.8895      0.00000
     45       5.0119      0.00000
     46       5.0283      0.00000
     47       5.0448      0.00000
     48       5.1336      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.1910      2.00000
      2     -10.1617      2.00000
      3      -8.0403      2.00000
      4      -7.8431      2.00000
      5      -6.0588      2.00000
      6      -5.8699      2.00000
      7      -5.7028      2.00000
      8      -5.6868      2.00000
      9      -5.5008      2.00000
     10      -4.4576      2.00000
     11      -3.8233      2.00000
     12      -3.5561      2.00000
     13      -3.5479      2.00000
     14      -3.4733      2.00000
     15      -3.0508      2.00000
     16      -1.9414      2.00000
     17      -1.5495      2.00000
     18      -1.5101      2.00000
     19      -1.0266      1.78013
     20      -0.8422      0.16713
     21      -0.5809      0.00000
     22      -0.2971      0.00000
     23       0.4101      0.00000
     24       0.6290      0.00000
     25       0.6594      0.00000
     26       1.1567      0.00000
     27       1.6844      0.00000
     28       1.7988      0.00000
     29       2.2131      0.00000
     30       2.5583      0.00000
     31       2.7074      0.00000
     32       2.7104      0.00000
     33       2.9783      0.00000
     34       2.9975      0.00000
     35       3.2418      0.00000
     36       3.2869      0.00000
     37       3.8051      0.00000
     38       3.8444      0.00000
     39       4.0146      0.00000
     40       4.2303      0.00000
     41       4.3650      0.00000
     42       4.4462      0.00000
     43       4.7504      0.00000
     44       4.8260      0.00000
     45       4.9801      0.00000
     46       5.0675      0.00000
     47       5.1018      0.00000
     48       5.2310      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -9.1442      2.00000
      2      -9.1048      2.00000
      3      -9.0670      2.00000
      4      -8.9614      2.00000
      5      -7.0905      2.00000
      6      -6.8449      2.00000
      7      -6.8052      2.00000
      8      -6.6668      2.00000
      9      -5.0128      2.00000
     10      -3.5367      2.00000
     11      -3.5349      2.00000
     12      -3.2136      2.00000
     13      -2.3601      2.00000
     14      -1.3474      2.00000
     15      -1.2267      1.99995
     16      -1.0890      1.96511
     17      -1.0357      1.82452
     18      -1.0126      1.69629
     19      -0.9190      0.76845
     20      -0.3841      0.00000
     21      -0.2729      0.00000
     22       0.2918      0.00000
     23       0.3017      0.00000
     24       0.3257      0.00000
     25       0.4096      0.00000
     26       0.9203      0.00000
     27       0.9723      0.00000
     28       1.0541      0.00000
     29       1.1505      0.00000
     30       1.5775      0.00000
     31       1.8855      0.00000
     32       2.7040      0.00000
     33       2.7431      0.00000
     34       2.7596      0.00000
     35       2.7948      0.00000
     36       3.2691      0.00000
     37       3.4318      0.00000
     38       4.0819      0.00000
     39       4.2000      0.00000
     40       4.2101      0.00000
     41       4.2942      0.00000
     42       4.3347      0.00000
     43       4.4722      0.00000
     44       4.7680      0.00000
     45       4.9253      0.00000
     46       5.0791      0.00000
     47       5.1236      0.00000
     48       5.4189      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
  8.748  14.923  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 14.923  25.459  -0.000  -0.006   0.000  -0.001  -0.016   0.000
 -0.000  -0.000   1.974   0.000   0.000   5.754   0.000   0.000
 -0.003  -0.006   0.000   1.974  -0.000   0.000   5.755  -0.000
  0.000   0.000   0.000  -0.000   1.974   0.000  -0.000   5.754
 -0.000  -0.001   5.754   0.000   0.000  16.649   0.000   0.000
 -0.010  -0.016   0.000   5.755  -0.000   0.000  16.653  -0.000
  0.000   0.000   0.000  -0.000   5.754   0.000  -0.000  16.649
 total augmentation occupancy for first ion, spin component:           1
  2.892  -0.578   0.002   0.241   0.000  -0.001  -0.037   0.000
 -0.578   0.181   0.006  -0.150  -0.001  -0.000   0.013   0.000
  0.002   0.006   1.006  -0.011  -0.001  -0.058   0.000   0.000
  0.241  -0.150  -0.011   0.757  -0.000   0.000  -0.040   0.000
  0.000  -0.001  -0.001  -0.000   1.005   0.000   0.000  -0.057
 -0.001  -0.000  -0.058   0.000   0.000   0.004   0.000  -0.000
 -0.037   0.013   0.000  -0.040   0.000   0.000   0.002  -0.000
  0.000   0.000   0.000   0.000  -0.057  -0.000  -0.000   0.004


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


    CHARGE:  cpu time      0.1790: real time      0.1790
    FORLOC:  cpu time      0.0694: real time      0.0694
    FORNL :  cpu time      0.4408: real time      0.4413
    STRESS:  cpu time      2.1235: real time      2.1248
    FORCOR:  cpu time      0.8005: real time      0.8006
    FORHAR:  cpu time      0.1977: real time      0.1977
    MIXING:  cpu time      0.0320: real time      0.0320
    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    -0.71650    -0.71650    -0.71650
  Ewald    4260.09225  4267.97991 -4864.51771    -0.01575    -0.74364     0.30048
  Hartree  4279.32001  4279.95908 -4270.66952    -0.00224    -0.04325    -0.01851
  E(xc)    -108.09071  -108.36180  -108.50604     0.00055     0.02305    -0.01146
  Local   -8854.31210 -8864.91953  8825.69824     0.02276     0.85967    -0.22134
  n-local   251.29576   254.64733   247.61029    -0.00741    -0.28411     0.10515
  augment   -14.47146   -14.67731   -14.09567     0.00070     0.01990    -0.00359
  Kinetic   188.09131   187.94114   182.10484    -0.01213    -0.12024     0.08496
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.20855     1.85234    -3.09209    -0.01352    -0.28863     0.23569
  in kB       2.44410     3.74605    -6.25325    -0.02735    -0.58371     0.47664
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      792.24
      direct lattice vectors                 reciprocal lattice vectors
     5.727564928  0.000000000  0.000000000     0.174594267  0.000000000  0.000000000
     0.000000000  5.727564928  0.000000000     0.000000000  0.174594267  0.000000000
     0.000000000  0.000000000 24.150000000     0.000000000  0.000000000  0.041407867

  length of vectors
     5.727564928  5.727564928 24.150000000     0.174594267  0.174594267  0.041407867


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.289E-01 0.318E+00 0.160E+03   0.665E-02 -.116E+00 -.159E+03   0.112E-01 -.197E+00 -.131E+01   0.279E-06 -.223E-04 0.453E-04
   0.362E-01 0.488E-01 0.160E+03   -.669E-02 0.883E-03 -.159E+03   -.207E-01 -.506E-01 -.560E+00   -.296E-06 -.222E-04 0.444E-04
   -.280E-01 -.326E+00 0.160E+03   0.671E-02 0.114E+00 -.159E+03   0.125E-01 0.201E+00 -.131E+01   0.234E-06 0.223E-04 0.452E-04
   0.309E-01 -.266E-01 0.160E+03   -.674E-02 -.146E-02 -.159E+03   -.177E-01 0.228E-01 -.553E+00   -.250E-06 0.222E-04 0.441E-04
   0.126E+00 -.246E-01 0.179E+02   -.200E+00 0.255E-02 -.168E+02   0.247E+00 0.445E-01 -.142E+01   -.859E-05 -.230E-06 -.560E-05
   -.684E-01 -.274E-01 0.180E+02   0.206E+00 0.121E-02 -.169E+02   -.324E+00 0.463E-01 -.144E+01   0.866E-05 -.133E-06 -.401E-05
   0.319E+01 -.132E+00 0.168E+02   -.267E+01 0.931E-01 -.157E+02   -.666E+00 0.542E-01 -.149E+01   -.110E-04 0.249E-06 -.149E-04
   -.319E+01 -.131E+00 0.169E+02   0.267E+01 0.943E-01 -.158E+02   0.678E+00 0.547E-01 -.152E+01   0.110E-04 0.150E-06 -.136E-04
   -.394E+00 0.672E+01 -.134E+03   0.389E+00 -.548E+01 0.132E+03   -.321E-01 -.140E+01 0.294E+01   -.111E-05 -.146E-04 -.993E-04
   0.495E+00 0.334E+01 -.123E+03   -.442E+00 -.339E+01 0.122E+03   -.538E-01 0.296E+00 0.103E+01   0.967E-06 -.142E-04 -.101E-03
   -.400E+00 -.647E+01 -.134E+03   0.397E+00 0.534E+01 0.131E+03   -.335E-01 0.122E+01 0.287E+01   -.112E-05 0.145E-04 -.100E-03
   0.525E+00 -.351E+01 -.122E+03   -.468E+00 0.353E+01 0.121E+03   -.667E-01 -.178E+00 0.727E+00   0.101E-05 0.143E-04 -.102E-03
   -.276E+00 0.204E+00 -.197E+03   0.117E+00 -.184E+00 0.196E+03   0.254E+00 -.109E+00 0.490E+00   0.111E-05 -.194E-06 -.110E-03
 -----------------------------------------------------------------------------------------------
   0.117E-01 -.767E-02 0.153E+01   0.805E-15 0.222E-14 0.568E-13   -.116E-01 0.766E-02 -.153E+01   0.941E-06 -.477E-07 -.371E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      9.00000        -0.010968      0.004403      0.251989
      2.86378      0.00000      9.00000         0.008755     -0.000946      0.391680
      0.00000      2.86378      9.00000        -0.008753     -0.010840      0.278002
      2.86378      2.86378      9.00000         0.006478     -0.005201      0.412327
      1.43189      1.43189     11.02500         0.172399      0.022419     -0.339127
      4.29567      1.43189     11.02500        -0.187066      0.020114     -0.366053
      1.43189      4.29567     11.02500        -0.145625      0.014892     -0.384564
      4.29567      4.29567     11.02500         0.153171      0.018252     -0.397581
      0.00000      0.09628     12.86297        -0.037569     -0.158746     -0.001367
      2.86378      5.64793     12.79635        -0.001305      0.245445      0.268514
      0.00000      2.80250     12.86297        -0.035901      0.090382      0.004313
      2.86378      2.94341     12.79635        -0.008926     -0.150844      0.172868
      2.95378      1.47189     15.01051         0.095309     -0.089330     -0.291004
 -----------------------------------------------------------------------------------
    total drift:                                0.000009     -0.000010      0.000016


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -42.26525156 eV

  energy  without entropy=      -42.18529936  energy(sigma->0) =      -42.22527546
 


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


    POTLOK:  cpu time      1.0458: real time      1.0458


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.945561    0.945561

 NEB: Tangent
 ----------------------------------------------
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.01017      0.00000      0.00000
     -0.01017      0.00000      0.00000
      0.01017     -0.00000      0.00000
     -0.01017     -0.00000      0.00000
      0.99979      0.00000      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.839607    0.560304    0.000000
 NEB: distance to prev, next image, angle between     1.618849    1.450928  137.776913
 NEB: projections on to tangent (spring, REAL)    -0.839607    0.094646

 stress matrix after NEB project (eV)
      1.20855     -0.01352      0.23569
     -0.01352      1.85234     -0.28863
      0.23569     -0.28863     -3.09209
  FORCES: max atom, RMS     0.892281    0.279956
  FORCE total and by dimension    1.009396    0.838751
  Stress total and by dimension    3.838078    3.092090


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


     LOOP+:  cpu time    140.7479: real time    140.8161
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   164558. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       7990. kBytes
   fftplans                                :      37328. kBytes
   grid                                    :      62592. kBytes
   one-center                              :         39. kBytes
   wavefun                                 :      26609. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      142.076
                            User time (sec):      139.252
                          System time (sec):        2.824
                         Elapsed time (sec):      142.501
  
                   Maximum memory used (kb):      404680.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       657507
                          Major page faults:            0
                 Voluntary context switches:          751
