 vasp.6.6.1 17Jul2026 (build Sep 20 2026 15:00:24) complex                       
 executed on              LinuxNV date 2026.11.07  12:42:57
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 each image running on    1 cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = Al100-climbing
   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 = 200
   NELM = 150
   ALGO = Normal
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   POTIM = 0
   ICHAIN = 0
   IMAGES = 1
   IOPT = 2
   SPRING = -5
   LCLIMB = .TRUE.

 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 Conjugate-Gradient optimizer
 OPT: CG, Init
 OPT: CG, FDSTEP      0.005000
 OPT: CG, MAXMOVE      0.200000
 
 CHAIN: Read ICHAIN             0
 CHAIN: Running the NEB
 NEB:          SPRING     -5.000000
 NEB:          LCLIMB      T
 NEB:     LTANGENTOLD      F
 NEB:           LDNEB      F
 NEB:        LDNEBORG      F
 NEB:        LNEBCELL      F
 NEB:          EFIRST      0.000000
 NEB:           ELAST      0.000000
 
 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-  11 2.70   9 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-  11 2.70   9 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 2.77   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 2.77   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  0.011  0.533-   5 2.70   6 2.70  11 2.74   7 2.77   8 2.77  10 2.87  10 2.87  11 2.99

  10  0.500  0.986  0.530-  13 2.58   8 2.65   7 2.65  12 2.70   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 2.74   7 2.77   8 2.77  12 2.87  12 2.87   9 2.99

  12  0.500  0.514  0.530-  13 2.58   8 2.65   7 2.65  10 2.70   6 2.73   5 2.73  11 2.87  11 2.87
                            10 3.02
  13  0.500  0.250  0.617-  12 2.58  10 2.58
 

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  0.010699345  0.532628337
     0.500000004  0.986096709  0.529869379
     0.000000006  0.489300655  0.532628336
     0.500000003  0.513903291  0.529869379
     0.499999977  0.250000001  0.616584357

  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-climbing                          
 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    =    200    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    200    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  0.01069935  0.53262834
   0.50000000  0.98609671  0.52986938
   0.00000001  0.48930066  0.53262834
   0.50000000  0.51390329  0.52986938
   0.49999998  0.25000000  0.61658436
 
 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  0.06128119 12.86297435
   2.86378248  5.64793292 12.79634549
   0.00000003  2.80250127 12.86297433
   2.86378248  2.94341447 12.79634551
   2.86378233  1.43189124 14.89051222
 


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


 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   279222. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       7990. kBytes
   fftplans                                :      73568. kBytes
   grid                                    :     114406. kBytes
   one-center                              :         39. kBytes
   wavefun                                 :      53219. kBytes
 
     INWAV:  cpu time      0.0001: 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         12863 (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      0.0070: real time      0.0070


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




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


    POTLOK:  cpu time      0.0675: real time      0.0677
    SETDIJ:  cpu time      0.3218: real time      0.3222
     EDDAV:  cpu time      0.5720: real time      0.5730
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.9617: real time      0.9633

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1001881E+03  (-0.9801254E+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  =      3687.01556527
  -Hartree energ DENC   =     -4239.23492867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -345.24569071
  PAW double counting   =       860.60204264     -445.19306984
  entropy T*S    EENTRO =        -0.03023116
  eigenvalues    EBANDS =      -113.00654253
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       100.18807838 eV

  energy without entropy =      100.21830954  energy(sigma->0) =      100.20319396


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




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


     EDDAV:  cpu time      0.3530: real time      0.3540
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3534: real time      0.3543

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1376632E+03  (-0.1295775E+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  =      3687.01556527
  -Hartree energ DENC   =     -4239.23492867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -345.24569071
  PAW double counting   =       860.60204264     -445.19306984
  entropy T*S    EENTRO =        -0.03452249
  eigenvalues    EBANDS =      -250.66543514
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -37.47510556 eV

  energy without entropy =      -37.44058307  energy(sigma->0) =      -37.45784432


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




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


     EDDAV:  cpu time      0.3209: real time      0.3215
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3213: real time      0.3218

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8320030E+01  (-0.7976228E+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  =      3687.01556527
  -Hartree energ DENC   =     -4239.23492867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -345.24569071
  PAW double counting   =       860.60204264     -445.19306984
  entropy T*S    EENTRO =        -0.02448848
  eigenvalues    EBANDS =      -258.99549958
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.79513600 eV

  energy without entropy =      -45.77064752  energy(sigma->0) =      -45.78289176


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




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


     EDDAV:  cpu time      0.3573: real time      0.3579
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3576: real time      0.3583

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3562807E+00  (-0.3560020E+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  =      3687.01556527
  -Hartree energ DENC   =     -4239.23492867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -345.24569071
  PAW double counting   =       860.60204264     -445.19306984
  entropy T*S    EENTRO =        -0.02443986
  eigenvalues    EBANDS =      -259.35182887
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.15141667 eV

  energy without entropy =      -46.12697681  energy(sigma->0) =      -46.13919674


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




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


     EDDAV:  cpu time      0.3679: real time      0.3686
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1150: real time      0.1152
    MIXING:  cpu time      0.0505: real time      0.0505
    --------------------------------------------
      LOOP:  cpu time      0.5337: real time      0.5347

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1638748E-01  (-0.1638679E-01)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5267904 magnetization 

 Broyden mixing:
  rms(total) = 0.61816E+00    rms(broyden)= 0.61815E+00
  rms(prec ) = 0.85519E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4239.23492867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -345.24569071
  PAW double counting   =       860.60204264     -445.19306984
  entropy T*S    EENTRO =        -0.02442806
  eigenvalues    EBANDS =      -259.36822816
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.16780415 eV

  energy without entropy =      -46.14337610  energy(sigma->0) =      -46.15559012


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




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


    POTLOK:  cpu time      0.0274: real time      0.0275
    SETDIJ:  cpu time      0.3209: real time      0.3214
     EDDAV:  cpu time      0.3173: real time      0.3178
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0824: real time      0.0825
    MIXING:  cpu time      0.0538: real time      0.0538
    --------------------------------------------
      LOOP:  cpu time      0.8021: real time      0.8034

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.3603943E+01  (-0.4412704E+00)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5292910 magnetization 

 Broyden mixing:
  rms(total) = 0.30017E+00    rms(broyden)= 0.30017E+00
  rms(prec ) = 0.33470E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4674
  1.4674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4279.20573617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -344.69544851
  PAW double counting   =      1218.21869060     -802.90892134
  entropy T*S    EENTRO =        -0.03177416
  eigenvalues    EBANDS =      -216.23717014
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.56386106 eV

  energy without entropy =      -42.53208691  energy(sigma->0) =      -42.54797399


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




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


    POTLOK:  cpu time      0.0268: real time      0.0269
    SETDIJ:  cpu time      0.3203: real time      0.3207
     EDDAV:  cpu time      0.3205: real time      0.3210
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0819: real time      0.0822
    MIXING:  cpu time      0.0514: real time      0.0515
    --------------------------------------------
      LOOP:  cpu time      0.8014: real time      0.8026

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.1854784E+00  (-0.1078980E+00)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5355683 magnetization 

 Broyden mixing:
  rms(total) = 0.14785E+00    rms(broyden)= 0.14785E+00
  rms(prec ) = 0.17059E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5486
  1.2184  1.8788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4291.73161438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -344.18997300
  PAW double counting   =      1539.57484619    -1124.31824880
  entropy T*S    EENTRO =        -0.04970401
  eigenvalues    EBANDS =      -203.96018735
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.37838270 eV

  energy without entropy =      -42.32867869  energy(sigma->0) =      -42.35353070


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




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


    POTLOK:  cpu time      0.0269: real time      0.0270
    SETDIJ:  cpu time      0.3211: real time      0.3215
     EDDAV:  cpu time      0.3127: real time      0.3132
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0831: real time      0.0834
    MIXING:  cpu time      0.0511: real time      0.0511
    --------------------------------------------
      LOOP:  cpu time      0.7955: real time      0.7966

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.3398579E-01  (-0.1624367E-01)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5370163 magnetization 

 Broyden mixing:
  rms(total) = 0.80677E-01    rms(broyden)= 0.80677E-01
  rms(prec ) = 0.15072E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2560
  2.0386  1.1662  0.5631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4296.70867164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.82685946
  PAW double counting   =      1722.10250997    -1306.88787895
  entropy T*S    EENTRO =        -0.03877957
  eigenvalues    EBANDS =      -199.28121593
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.34439691 eV

  energy without entropy =      -42.30561735  energy(sigma->0) =      -42.32500713


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




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


    POTLOK:  cpu time      0.0268: real time      0.0269
    SETDIJ:  cpu time      0.3213: real time      0.3216
     EDDAV:  cpu time      0.3206: real time      0.3211
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0816: real time      0.0817
    MIXING:  cpu time      0.0516: real time      0.0518
    --------------------------------------------
      LOOP:  cpu time      0.8022: real time      0.8034

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.5561012E-01  (-0.9509992E-02)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5384757 magnetization 

 Broyden mixing:
  rms(total) = 0.40824E-01    rms(broyden)= 0.40824E-01
  rms(prec ) = 0.57486E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1284
  2.0544  1.1124  0.9240  0.4229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4300.86787177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.66438909
  PAW double counting   =      1792.12285935    -1376.92567245
  entropy T*S    EENTRO =        -0.05436853
  eigenvalues    EBANDS =      -195.19584294
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28878679 eV

  energy without entropy =      -42.23441826  energy(sigma->0) =      -42.26160252


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




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


    POTLOK:  cpu time      0.0266: real time      0.0266
    SETDIJ:  cpu time      0.3209: real time      0.3213
     EDDAV:  cpu time      0.3361: real time      0.3366
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0835: real time      0.0837
    MIXING:  cpu time      0.0550: real time      0.0551
    --------------------------------------------
      LOOP:  cpu time      0.8224: real time      0.8236

 eigenvalue-minimisations  :   512
 total energy-change (2. order) : 0.6617032E-02  (-0.1743137E-02)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5389868 magnetization 

 Broyden mixing:
  rms(total) = 0.32098E-01    rms(broyden)= 0.32098E-01
  rms(prec ) = 0.38692E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3328
  2.1302  2.1302  1.0057  1.0057  0.3922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4304.00963248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.57939081
  PAW double counting   =      1803.94236411    -1388.75226007
  entropy T*S    EENTRO =        -0.05981976
  eigenvalues    EBANDS =      -192.11992940
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28216976 eV

  energy without entropy =      -42.22235000  energy(sigma->0) =      -42.25225988


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




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


    POTLOK:  cpu time      0.0273: real time      0.0275
    SETDIJ:  cpu time      0.3200: real time      0.3204
     EDDAV:  cpu time      0.3332: real time      0.3338
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0801: real time      0.0801
    MIXING:  cpu time      0.0554: real time      0.0555
    --------------------------------------------
      LOOP:  cpu time      0.8164: real time      0.8177

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.2692371E-03  (-0.4407108E-03)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5391586 magnetization 

 Broyden mixing:
  rms(total) = 0.17670E-01    rms(broyden)= 0.17670E-01
  rms(prec ) = 0.27526E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4765
  2.7863  2.7863  1.1099  0.8837  0.8837  0.4087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4306.36439809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.50867884
  PAW double counting   =      1772.59485723    -1357.40678542
  entropy T*S    EENTRO =        -0.05498522
  eigenvalues    EBANDS =      -189.83894731
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28243899 eV

  energy without entropy =      -42.22745378  energy(sigma->0) =      -42.25494639


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




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


    POTLOK:  cpu time      0.0265: real time      0.0267
    SETDIJ:  cpu time      0.3211: real time      0.3215
     EDDAV:  cpu time      0.3129: real time      0.3134
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0831: real time      0.0832
    MIXING:  cpu time      0.0560: real time      0.0560
    --------------------------------------------
      LOOP:  cpu time      0.8000: real time      0.8012

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.2172766E-02  (-0.3690764E-03)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5390381 magnetization 

 Broyden mixing:
  rms(total) = 0.90906E-02    rms(broyden)= 0.90906E-02
  rms(prec ) = 0.12525E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3840
  2.5898  2.5898  1.2294  1.2294  0.4102  0.8197  0.8197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4310.15845806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.42118146
  PAW double counting   =      1758.88628521    -1343.70186256
  entropy T*S    EENTRO =        -0.06233579
  eigenvalues    EBANDS =      -186.11921222
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28026623 eV

  energy without entropy =      -42.21793044  energy(sigma->0) =      -42.24909834


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




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


    POTLOK:  cpu time      0.0268: real time      0.0269
    SETDIJ:  cpu time      0.3207: real time      0.3210
     EDDAV:  cpu time      0.3037: real time      0.3042
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0823: real time      0.0825
    MIXING:  cpu time      0.0561: real time      0.0562
    --------------------------------------------
      LOOP:  cpu time      0.7899: real time      0.7912

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5752277E-03  (-0.7591062E-04)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5391570 magnetization 

 Broyden mixing:
  rms(total) = 0.57190E-02    rms(broyden)= 0.57190E-02
  rms(prec ) = 0.91309E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4914
  3.3345  2.6910  1.6883  1.0976  1.0976  0.4091  0.8068  0.8068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4310.51585516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.41054803
  PAW double counting   =      1765.54234743    -1350.35726946
  entropy T*S    EENTRO =        -0.06105577
  eigenvalues    EBANDS =      -185.77495910
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28084146 eV

  energy without entropy =      -42.21978568  energy(sigma->0) =      -42.25031357


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




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


    POTLOK:  cpu time      0.0265: real time      0.0267
    SETDIJ:  cpu time      0.3203: real time      0.3207
     EDDAV:  cpu time      0.2879: real time      0.2883
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0826: real time      0.0827
    MIXING:  cpu time      0.0571: real time      0.0572
    --------------------------------------------
      LOOP:  cpu time      0.7748: real time      0.7759

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1591464E-02  (-0.8650568E-04)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5389905 magnetization 

 Broyden mixing:
  rms(total) = 0.37546E-02    rms(broyden)= 0.37546E-02
  rms(prec ) = 0.52233E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6214
  4.5668  2.6974  1.9421  0.4093  1.1711  1.0853  1.0853  0.9316  0.7040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4312.43290055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.39186294
  PAW double counting   =      1753.39715021    -1338.20814201
  entropy T*S    EENTRO =        -0.06377254
  eigenvalues    EBANDS =      -183.87940375
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28243292 eV

  energy without entropy =      -42.21866038  energy(sigma->0) =      -42.25054665


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




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


    POTLOK:  cpu time      0.0265: real time      0.0266
    SETDIJ:  cpu time      0.3208: real time      0.3213
     EDDAV:  cpu time      0.3082: real time      0.3087
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0826: real time      0.0827
    MIXING:  cpu time      0.0545: real time      0.0546
    --------------------------------------------
      LOOP:  cpu time      0.7930: real time      0.7942

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.8410161E-03  (-0.1478840E-04)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5390345 magnetization 

 Broyden mixing:
  rms(total) = 0.15720E-02    rms(broyden)= 0.15720E-02
  rms(prec ) = 0.23829E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6471
  4.9590  2.8372  1.9897  1.5565  0.4093  1.1061  1.1061  0.9080  0.9080  0.6910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4312.90331362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.38690129
  PAW double counting   =      1752.87050388    -1337.68017898
  entropy T*S    EENTRO =        -0.06320678
  eigenvalues    EBANDS =      -183.41667580
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28327394 eV

  energy without entropy =      -42.22006716  energy(sigma->0) =      -42.25167055


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




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


    POTLOK:  cpu time      0.0268: real time      0.0269
    SETDIJ:  cpu time      0.3210: real time      0.3214
     EDDAV:  cpu time      0.2915: real time      0.2921
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0817: real time      0.0819
    MIXING:  cpu time      0.0552: real time      0.0552
    --------------------------------------------
      LOOP:  cpu time      0.7765: real time      0.7778

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.8254898E-03  (-0.7652143E-05)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5390690 magnetization 

 Broyden mixing:
  rms(total) = 0.97974E-03    rms(broyden)= 0.97974E-03
  rms(prec ) = 0.13970E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7763
  5.3164  3.4035  2.3278  1.7025  1.7025  0.4093  1.0773  1.0773  0.9130  0.9130
  0.6965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4313.12295569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.38736117
  PAW double counting   =      1753.23606337    -1338.04516976
  entropy T*S    EENTRO =        -0.06304566
  eigenvalues    EBANDS =      -183.19812918
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28409943 eV

  energy without entropy =      -42.22105377  energy(sigma->0) =      -42.25257660


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




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


    POTLOK:  cpu time      0.0266: real time      0.0267
    SETDIJ:  cpu time      0.3216: real time      0.3220
     EDDAV:  cpu time      0.2957: real time      0.2961
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0820: real time      0.0821
    MIXING:  cpu time      0.0590: real time      0.0590
    --------------------------------------------
      LOOP:  cpu time      0.7853: real time      0.7864

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5050392E-03  (-0.2727358E-05)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5391002 magnetization 

 Broyden mixing:
  rms(total) = 0.55418E-03    rms(broyden)= 0.55418E-03
  rms(prec ) = 0.75398E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8769
  6.3775  3.6135  2.5301  2.2447  1.5052  0.4093  1.2436  1.0334  1.0334  0.9150
  0.9150  0.7015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4313.26510183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.38794910
  PAW double counting   =      1753.48882486    -1338.29812700
  entropy T*S    EENTRO =        -0.06330919
  eigenvalues    EBANDS =      -183.05544085
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28460447 eV

  energy without entropy =      -42.22129528  energy(sigma->0) =      -42.25294987


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




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


    POTLOK:  cpu time      0.0266: real time      0.0267
    SETDIJ:  cpu time      0.3232: real time      0.3236
     EDDAV:  cpu time      0.2892: real time      0.2896
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0873: real time      0.0876
    MIXING:  cpu time      0.0586: real time      0.0586
    --------------------------------------------
      LOOP:  cpu time      0.7853: real time      0.7865

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1249364E-03  (-0.7613806E-06)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5391087 magnetization 

 Broyden mixing:
  rms(total) = 0.24676E-03    rms(broyden)= 0.24676E-03
  rms(prec ) = 0.37024E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9067
  5.7195  4.9487  2.7572  2.1798  1.5807  1.5807  0.4093  1.0660  1.0660  0.9528
  0.9528  0.8707  0.7030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4313.30736838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.38738127
  PAW double counting   =      1752.68460188    -1337.49412144
  entropy T*S    EENTRO =        -0.06312905
  eigenvalues    EBANDS =      -183.01382979
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28472940 eV

  energy without entropy =      -42.22160035  energy(sigma->0) =      -42.25316488


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




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


    POTLOK:  cpu time      0.0322: real time      0.0323
    SETDIJ:  cpu time      0.3205: real time      0.3210
     EDDAV:  cpu time      0.2711: real time      0.2714
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0811: real time      0.0811
    MIXING:  cpu time      0.0580: real time      0.0580
    --------------------------------------------
      LOOP:  cpu time      0.7632: real time      0.7642

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.5921810E-04  (-0.2010987E-06)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5391194 magnetization 

 Broyden mixing:
  rms(total) = 0.15986E-03    rms(broyden)= 0.15986E-03
  rms(prec ) = 0.22811E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9529
  6.9247  4.4078  2.9661  2.6154  1.8530  1.5743  0.4093  1.0773  1.0773  1.0021
  1.0021  0.9462  0.7054  0.7794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4313.32923310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.38720549
  PAW double counting   =      1752.77631282    -1337.58598426
  entropy T*S    EENTRO =        -0.06321773
  eigenvalues    EBANDS =      -182.99195950
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28478862 eV

  energy without entropy =      -42.22157089  energy(sigma->0) =      -42.25317975


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




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


    POTLOK:  cpu time      0.0265: real time      0.0267
    SETDIJ:  cpu time      0.3207: real time      0.3211
     EDDAV:  cpu time      0.2841: real time      0.2846
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0828: real time      0.0829
    MIXING:  cpu time      0.0620: real time      0.0621
    --------------------------------------------
      LOOP:  cpu time      0.7766: real time      0.7778

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3110257E-04  (-0.1966907E-06)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5391222 magnetization 

 Broyden mixing:
  rms(total) = 0.55175E-04    rms(broyden)= 0.55175E-04
  rms(prec ) = 0.98798E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9616
  6.9993  4.5179  3.1822  2.6061  1.8364  1.8364  0.4093  1.3636  1.2165  1.0368
  1.0368  0.9480  0.9480  0.7059  0.7806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4313.34251278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.38730700
  PAW double counting   =      1752.43151341    -1337.24116102
  entropy T*S    EENTRO =        -0.06317341
  eigenvalues    EBANDS =      -182.97867757
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28481972 eV

  energy without entropy =      -42.22164632  energy(sigma->0) =      -42.25323302


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




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


    POTLOK:  cpu time      0.0269: real time      0.0270
    SETDIJ:  cpu time      0.3212: real time      0.3216
     EDDAV:  cpu time      0.2528: real time      0.2533
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0905: real time      0.0906
    MIXING:  cpu time      0.0621: real time      0.0622
    --------------------------------------------
      LOOP:  cpu time      0.7540: real time      0.7552

 eigenvalue-minimisations  :   344
 total energy-change (2. order) :-0.1240190E-04  (-0.3179567E-07)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5391237 magnetization 

 Broyden mixing:
  rms(total) = 0.34766E-04    rms(broyden)= 0.34766E-04
  rms(prec ) = 0.63669E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9657
  7.2154  4.7604  3.3115  2.5885  2.0472  2.0472  1.4456  0.4093  1.2642  1.0492
  1.0492  0.9382  0.9382  0.9145  0.7061  0.7660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4313.34845183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.38727988
  PAW double counting   =      1752.43390683    -1337.24352703
  entropy T*S    EENTRO =        -0.06318272
  eigenvalues    EBANDS =      -182.97279615
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28483212 eV

  energy without entropy =      -42.22164941  energy(sigma->0) =      -42.25324077


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




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


    POTLOK:  cpu time      0.0276: real time      0.0277
    SETDIJ:  cpu time      0.3208: real time      0.3212
     EDDAV:  cpu time      0.2610: real time      0.2613
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0898: real time      0.0900
    MIXING:  cpu time      0.0610: real time      0.0610
    --------------------------------------------
      LOOP:  cpu time      0.7606: real time      0.7617

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.5886346E-05  (-0.1340182E-07)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5391258 magnetization 

 Broyden mixing:
  rms(total) = 0.29552E-04    rms(broyden)= 0.29552E-04
  rms(prec ) = 0.47267E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0587
  7.2301  5.1011  3.7959  2.7283  2.4436  2.4436  1.7518  0.4093  1.4022  1.1773
  1.0564  1.0564  0.9905  0.9905  0.9349  0.7058  0.7807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4313.35080632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.38730700
  PAW double counting   =      1752.41558062    -1337.22518112
  entropy T*S    EENTRO =        -0.06318404
  eigenvalues    EBANDS =      -182.97043880
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28483801 eV

  energy without entropy =      -42.22165397  energy(sigma->0) =      -42.25324599


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




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


    POTLOK:  cpu time      0.0281: real time      0.0284
    SETDIJ:  cpu time      0.3202: real time      0.3206
     EDDAV:  cpu time      0.2647: real time      0.2650
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0909: real time      0.0910
    MIXING:  cpu time      0.0647: real time      0.0647
    --------------------------------------------
      LOOP:  cpu time      0.7689: real time      0.7701

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.6881353E-05  (-0.2489471E-07)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5391273 magnetization 

 Broyden mixing:
  rms(total) = 0.15335E-04    rms(broyden)= 0.15335E-04
  rms(prec ) = 0.24262E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1015
  7.1215  6.1048  3.6218  3.6218  2.6112  2.3569  1.7659  1.5548  0.4093  1.1556
  1.1556  1.0381  1.0381  0.7059  0.9710  0.9710  0.7753  0.8482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4313.35302439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.38730128
  PAW double counting   =      1752.33960662    -1337.14919526
  entropy T*S    EENTRO =        -0.06318525
  eigenvalues    EBANDS =      -182.96824397
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28484489 eV

  energy without entropy =      -42.22165964  energy(sigma->0) =      -42.25325227


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




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


    POTLOK:  cpu time      0.0279: real time      0.0280
    SETDIJ:  cpu time      0.3205: real time      0.3211
     EDDAV:  cpu time      0.2729: real time      0.2734
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0911: real time      0.0913
    MIXING:  cpu time      0.0649: real time      0.0650
    --------------------------------------------
      LOOP:  cpu time      0.7777: real time      0.7790

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2695019E-05  (-0.7664170E-08)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5391289 magnetization 

 Broyden mixing:
  rms(total) = 0.86744E-05    rms(broyden)= 0.86744E-05
  rms(prec ) = 0.11194E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2310
  7.6138  7.6138  3.9766  3.9766  2.6971  2.5413  1.7631  1.7631  0.4093  1.2993
  1.2993  1.0463  1.0463  0.7059  0.9694  0.9694  1.0009  0.9188  0.7795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4313.35231557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.38732251
  PAW double counting   =      1752.32290841    -1337.13249967
  entropy T*S    EENTRO =        -0.06318147
  eigenvalues    EBANDS =      -182.96893543
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28484759 eV

  energy without entropy =      -42.22166612  energy(sigma->0) =      -42.25325685


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




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


    POTLOK:  cpu time      0.0279: real time      0.0281
    SETDIJ:  cpu time      0.3207: real time      0.3211
     EDDAV:  cpu time      0.2449: real time      0.2453
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0909: real time      0.0910
    MIXING:  cpu time      0.0646: real time      0.0647
    --------------------------------------------
      LOOP:  cpu time      0.7494: real time      0.7506

 eigenvalue-minimisations  :   328
 total energy-change (2. order) :-0.1244138E-05  (-0.3945797E-08)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5391302 magnetization 

 Broyden mixing:
  rms(total) = 0.79643E-05    rms(broyden)= 0.79643E-05
  rms(prec ) = 0.85761E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1973
  8.4127  7.4327  4.0123  4.0123  2.7615  2.6097  1.7019  1.7019  0.4093  1.3682
  1.3682  1.0627  1.0627  0.9947  0.9947  1.0125  0.9273  0.7058  0.7801  0.6150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4313.35261986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.38731674
  PAW double counting   =      1752.29280332    -1337.10240069
  entropy T*S    EENTRO =        -0.06318071
  eigenvalues    EBANDS =      -182.96863279
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28484883 eV

  energy without entropy =      -42.22166812  energy(sigma->0) =      -42.25325848


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0267: real time      0.0269
    SETDIJ:  cpu time      0.3220: real time      0.3223
     EDDAV:  cpu time      0.2741: real time      0.2745
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6233: real time      0.6242

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1330855E-06  (-0.8209665E-09)
 number of electron      39.0000000 magnetization 
 augmentation part       -0.5391302 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.71649795
  Ewald energy   TEWEN  =      3687.01556527
  -Hartree energ DENC   =     -4313.35298756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -343.38731238
  PAW double counting   =      1752.27569461    -1337.08529249
  entropy T*S    EENTRO =        -0.06318168
  eigenvalues    EBANDS =      -182.96826810
  atomic energy  EATOM  =       695.99743133
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.28484896 eV

  energy without entropy =      -42.22166728  energy(sigma->0) =      -42.25325812


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -81.5566       2 -81.4933       3 -81.5566       4 -81.4933       5 -81.0410
       6 -81.0410       7 -81.0718       8 -81.0718       9 -81.4529      10 -81.0282
      11 -81.4529      12 -81.0282      13 -81.6870
 
 
 
 E-fermi :  -0.8954     XC(G=0):  -3.6579     alpha+bet : -4.0278

 val. band max:       -0.9607505975   @ k =   0.0000   0.5000   0.0000
 cond. band min:      -0.8734172700   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0873333275
 Fermi energy:        -0.8953933195

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2550      2.00000
      2      -9.0276      2.00000
      3      -6.9888      2.00000
      4      -6.8960      2.00000
      5      -6.8277      2.00000
      6      -6.7258      2.00000
      7      -6.1968      2.00000
      8      -4.7722      2.00000
      9      -4.6678      2.00000
     10      -4.6008      2.00000
     11      -4.5142      2.00000
     12      -3.7902      2.00000
     13      -3.1502      2.00000
     14      -3.1298      2.00000
     15      -2.1270      2.00000
     16      -1.9089      2.00000
     17      -1.8995      2.00000
     18      -1.5426      2.00000
     19      -1.4291      2.00000
     20      -1.0605      1.98049
     21      -0.9700      1.70840
     22      -0.9665      1.68538
     23      -0.7174      0.01181
     24       0.0688      0.00000
     25       0.4265      0.00000
     26       0.8388      0.00000
     27       0.8925      0.00000
     28       1.2669      0.00000
     29       1.6547      0.00000
     30       1.9174      0.00000
     31       2.2775      0.00000
     32       2.3418      0.00000
     33       2.4060      0.00000
     34       2.9926      0.00000
     35       3.3347      0.00000
     36       3.6001      0.00000
     37       3.6517      0.00000
     38       3.7929      0.00000
     39       4.3762      0.00000
     40       4.8989      0.00000
     41       4.9583      0.00000
     42       5.0479      0.00000
     43       5.2592      0.00000
     44       5.2789      0.00000
     45       5.3485      0.00000
     46       5.4408      0.00000
     47       5.5741      0.00000
     48       5.6337      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1840      2.00000
      2     -10.0950      2.00000
      3      -8.0370      2.00000
      4      -7.8173      2.00000
      5      -6.0235      2.00000
      6      -5.8483      2.00000
      7      -5.7968      2.00000
      8      -5.6377      2.00000
      9      -5.4005      2.00000
     10      -4.4376      2.00000
     11      -3.6535      2.00000
     12      -3.6315      2.00000
     13      -3.5065      2.00000
     14      -3.4603      2.00000
     15      -2.9895      2.00000
     16      -1.7124      2.00000
     17      -1.5113      2.00000
     18      -1.5042      2.00000
     19      -1.3494      2.00000
     20      -0.8381      0.41759
     21      -0.5217      0.00000
     22       0.0210      0.00000
     23       0.2748      0.00000
     24       0.6261      0.00000
     25       0.7458      0.00000
     26       1.1850      0.00000
     27       1.3862      0.00000
     28       2.1521      0.00000
     29       2.4197      0.00000
     30       2.7578      0.00000
     31       2.7631      0.00000
     32       2.8927      0.00000
     33       2.9463      0.00000
     34       3.0358      0.00000
     35       3.0865      0.00000
     36       3.4034      0.00000
     37       3.8096      0.00000
     38       3.9979      0.00000
     39       4.0257      0.00000
     40       4.0375      0.00000
     41       4.2483      0.00000
     42       4.5743      0.00000
     43       4.8425      0.00000
     44       4.9031      0.00000
     45       5.0253      0.00000
     46       5.0548      0.00000
     47       5.0739      0.00000
     48       5.1653      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.1495      2.00000
      2     -10.1290      2.00000
      3      -8.0419      2.00000
      4      -7.8178      2.00000
      5      -6.0609      2.00000
      6      -5.8429      2.00000
      7      -5.6532      2.00000
      8      -5.6508      2.00000
      9      -5.4806      2.00000
     10      -4.4546      2.00000
     11      -3.7742      2.00000
     12      -3.5300      2.00000
     13      -3.5253      2.00000
     14      -3.4429      2.00000
     15      -2.9573      2.00000
     16      -1.9633      2.00000
     17      -1.5074      2.00000
     18      -1.4707      2.00000
     19      -0.9608      1.64467
     20      -0.7661      0.06758
     21      -0.5797      0.00001
     22      -0.3206      0.00000
     23       0.4321      0.00000
     24       0.6404      0.00000
     25       0.7029      0.00000
     26       1.2436      0.00000
     27       1.7899      0.00000
     28       1.8560      0.00000
     29       2.2268      0.00000
     30       2.6565      0.00000
     31       2.7365      0.00000
     32       2.7573      0.00000
     33       3.0127      0.00000
     34       3.0470      0.00000
     35       3.2575      0.00000
     36       3.3447      0.00000
     37       3.7884      0.00000
     38       3.8919      0.00000
     39       4.0122      0.00000
     40       4.3586      0.00000
     41       4.3628      0.00000
     42       4.4675      0.00000
     43       4.7737      0.00000
     44       4.8376      0.00000
     45       5.0181      0.00000
     46       5.0630      0.00000
     47       5.1103      0.00000
     48       5.2698      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -9.1050      2.00000
      2      -9.0551      2.00000
      3      -9.0378      2.00000
      4      -8.9350      2.00000
      5      -7.1411      2.00000
      6      -6.7865      2.00000
      7      -6.7797      2.00000
      8      -6.6448      2.00000
      9      -5.0013      2.00000
     10      -3.5492      2.00000
     11      -3.4958      2.00000
     12      -3.1947      2.00000
     13      -2.2608      2.00000
     14      -1.3382      2.00000
     15      -1.1603      1.99982
     16      -1.0634      1.98248
     17      -1.0106      1.89681
     18      -0.9969      1.84900
     19      -0.8734      0.75596
     20      -0.3701      0.00000
     21      -0.1899      0.00000
     22       0.3441      0.00000
     23       0.3462      0.00000
     24       0.3541      0.00000
     25       0.4482      0.00000
     26       0.9778      0.00000
     27       1.0047      0.00000
     28       1.0692      0.00000
     29       1.1623      0.00000
     30       1.7038      0.00000
     31       2.0093      0.00000
     32       2.7501      0.00000
     33       2.7781      0.00000
     34       2.8019      0.00000
     35       2.8080      0.00000
     36       3.4275      0.00000
     37       3.4652      0.00000
     38       4.1293      0.00000
     39       4.1921      0.00000
     40       4.2245      0.00000
     41       4.3468      0.00000
     42       4.3769      0.00000
     43       4.4631      0.00000
     44       4.7990      0.00000
     45       4.9748      0.00000
     46       5.0859      0.00000
     47       5.1207      0.00000
     48       5.4129      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
  8.746  14.920  -0.000  -0.003  -0.000  -0.000  -0.009   0.000
 14.920  25.454  -0.000  -0.006   0.000  -0.001  -0.016   0.000
 -0.000  -0.000   1.974   0.000   0.000   5.753   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   5.753   0.000  -0.000  16.648   0.000  -0.000
 -0.009  -0.016   0.000   5.755   0.000   0.000  16.652   0.000
  0.000   0.000  -0.000   0.000   5.754  -0.000   0.000  16.648
 total augmentation occupancy for first ion, spin component:            1
  2.895  -0.579   0.003   0.239  -0.000  -0.001  -0.036  -0.000
 -0.579   0.182   0.006  -0.150   0.000  -0.000   0.013  -0.000
  0.003   0.006   1.011  -0.014  -0.000  -0.058   0.000   0.000
  0.239  -0.150  -0.014   0.748   0.000   0.000  -0.039  -0.000
 -0.000   0.000  -0.000   0.000   1.011   0.000  -0.000  -0.057
 -0.001  -0.000  -0.058   0.000   0.000   0.004   0.000  -0.000
 -0.036   0.013   0.000  -0.039  -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      0.1358: real time      0.1361
    FORLOC:  cpu time      0.0084: real time      0.0084
    FORNL :  cpu time      0.2073: real time      0.2076
    STRESS:  cpu time      0.5459: real time      0.5468
    FORCOR:  cpu time      0.0288: real time      0.0288
    FORHAR:  cpu time      0.0052: real time      0.0052
    MIXING:  cpu time      0.0672: real time      0.0673
    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    4283.08047  4293.12669 -4889.19240    -0.00000    -0.00000    -0.00000
  Hartree  4304.03348  4304.93842 -4295.61982    -0.00000    -0.00000     0.00000
  E(xc)    -108.23567  -108.56140  -108.67896    -0.00000    -0.00000     0.00000
  Local   -8903.07869 -8915.81005  8876.51456    -0.00000     0.00000     0.00000
  n-local   251.42915   255.31923   247.57935     0.00000     0.00000    -0.00000
  augment   -14.47654   -14.66477   -13.97460    -0.00000    -0.00000     0.00000
  Kinetic   190.02761   188.50336   181.21102    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.06331     2.13498    -2.87735     0.00000    -0.00000    -0.00000
  in kB       4.17270     4.31765    -5.81897     0.00000    -0.00000    -0.00000
  external pressure =        0.89 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
 -----------------------------------------------------------------------------------------------
   -.145E-06 0.308E+00 0.161E+03   -.319E-07 -.891E-01 -.159E+03   0.207E-06 -.230E+00 -.124E+01   0.141E-07 0.579E-05 0.257E-06
   0.113E-08 0.641E-01 0.160E+03   0.266E-07 0.111E-01 -.160E+03   -.842E-07 -.935E-01 -.510E+00   -.142E-07 0.551E-05 0.332E-06
   0.178E-07 -.308E+00 0.161E+03   -.332E-07 0.891E-01 -.159E+03   0.703E-07 0.230E+00 -.124E+01   -.264E-09 -.580E-05 0.230E-06
   -.719E-07 -.641E-01 0.160E+03   0.279E-07 -.111E-01 -.160E+03   0.496E-07 0.935E-01 -.510E+00   0.174E-08 -.551E-05 0.248E-06
   0.374E+00 0.782E-06 0.179E+02   -.476E+00 -.393E-07 -.170E+02   0.236E+00 -.849E-06 -.123E+01   -.113E-04 0.211E-07 0.493E-05
   -.374E+00 0.155E-06 0.179E+02   0.476E+00 -.127E-07 -.170E+02   -.236E+00 -.149E-06 -.123E+01   0.113E-04 -.201E-07 0.501E-05
   0.313E+01 0.199E-07 0.173E+02   -.259E+01 0.271E-07 -.161E+02   -.650E+00 -.400E-06 -.156E+01   -.316E-05 -.213E-07 0.360E-05
   -.313E+01 -.242E-06 0.173E+02   0.259E+01 0.505E-09 -.161E+02   0.650E+00 0.167E-06 -.156E+01   0.315E-05 0.184E-07 0.360E-05
   0.131E-05 0.569E+01 -.135E+03   -.134E-05 -.472E+01 0.132E+03   0.148E-06 -.984E+00 0.299E+01   -.266E-07 0.621E-05 -.346E-04
   -.102E-05 0.449E+01 -.121E+03   0.112E-05 -.431E+01 0.121E+03   -.378E-06 -.170E+00 0.457E+00   0.286E-07 0.523E-05 -.230E-04
   0.142E-05 -.569E+01 -.135E+03   -.140E-05 0.472E+01 0.132E+03   0.119E-06 0.984E+00 0.299E+01   -.701E-07 -.620E-05 -.346E-04
   -.132E-05 -.449E+01 -.121E+03   0.117E-05 0.431E+01 0.121E+03   -.199E-06 0.170E+00 0.457E+00   0.730E-07 -.523E-05 -.230E-04
   0.414E-06 0.270E-06 -.200E+03   -.164E-06 -.173E-06 0.198E+03   -.594E-06 -.151E-06 0.212E+01   0.877E-07 0.117E-07 -.555E-04
 -----------------------------------------------------------------------------------------------
   -.125E-05 0.319E-06 0.826E-01   0.314E-14 0.128E-14 -.142E-12   0.103E-05 -.367E-06 -.825E-01   0.797E-07 0.168E-07 -.153E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      9.00000         0.000000     -0.010542      0.237177
      2.86378      0.00000      9.00000        -0.000000     -0.018330      0.460374
      0.00000      2.86378      9.00000         0.000000      0.010542      0.237177
      2.86378      2.86378      9.00000         0.000000      0.018330      0.460374
      1.43189      1.43189     11.02500         0.134740     -0.000000     -0.281853
      4.29567      1.43189     11.02500        -0.134740     -0.000000     -0.281853
      1.43189      4.29567     11.02500        -0.114380     -0.000000     -0.403517
      4.29567      4.29567     11.02500         0.114380     -0.000000     -0.403517
      0.00000      0.06128     12.86297         0.000000     -0.017848     -0.008188
      2.86378      5.64793     12.79635        -0.000000      0.010053     -0.006427
      0.00000      2.80250     12.86297         0.000000      0.017848     -0.008188
      2.86378      2.94341     12.79635        -0.000000     -0.010053     -0.006427
      2.86378      1.43189     14.89051        -0.000000     -0.000000      0.004867
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -42.28484896 eV

  energy  without entropy=      -42.22166728  energy(sigma->0) =      -42.25325812
 


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


    POTLOK:  cpu time      0.3719: real time      0.3724


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


 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):    42.284849   42.284849

 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     0.000000    0.032857    0.000000
 NEB: distance to prev, next image, angle between     1.495465    1.495465  146.545928
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000000

 stress matrix after NEB project (eV)
      2.06331      0.00000     -0.00000
      0.00000      2.13498      0.00000
     -0.00000     -0.00000     -2.87735
  FORCES: max atom, RMS     0.019636    0.009113
  FORCE total and by dimension    0.032857    0.017848
  Stress total and by dimension    4.134552    2.877350
 OPT: skip step - force has converged


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     20.5998: real time     20.6329
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   279222. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       7990. kBytes
   fftplans                                :      73568. kBytes
   grid                                    :     114406. kBytes
   one-center                              :         39. kBytes
   wavefun                                 :      53219. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       23.400
                            User time (sec):       21.638
                          System time (sec):        1.762
                         Elapsed time (sec):       23.467
  
                   Maximum memory used (kb):     1858648.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       538063
                          Major page faults:            0
                 Voluntary context switches:         1820
