 vasp.6.6.1 17Jul2026 (build Sep 20 2026 15:00:24) complex                       
 executed on              LinuxNV date 2026.11.07  14:24:48
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 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 = Si2-VTST-IOPT1
   ENCUT = 450
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   ISPIN = 1
   ISMEAR = 0
   SIGMA = 0.05
   NBANDS = 16
   LREAL = .FALSE.
   LASPH = .TRUE.
   ISYM = 0
   ISIF = 2
   IBRION = 3
   POTIM = 0
   IOPT = 1
   NSW = 160
   NELM = 150
   ALGO = Normal
   MAXMOVE = 0.10
   TIMESTEP = 0.20
   SDALPHA = 0.10
   FDSTEP = 0.005
   LWAVE = .FALSE.
   LCHARG = .FALSE.

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
   SHA256 =  79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb Si/POTCAR             
   COPYR  = (c) Copyright 05Jan2001 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 =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      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 Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0009 (will be added to EATOM!!)
 
 
 POSCAR: Si
  positions in direct lattice
  No initial velocities read in


 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 LBFGS optimizer
 OPT: LBFGS, Init
 OPT: LBFGS, MEMORY             20
 OPT: LBFGS, IMAGES              1
 OPT: LBFGS, MAXMOVE      0.100000
 OPT: LBFGS, LGLOBAL      T
 OPT: LBFGS, INVCURV      0.010000
 OPT: LBFGS, LLINEOPT      F
 OPT: LBFGS, FDSTEP       0.005000
 OPT: LBFGS, LAUTOSCALE      T
 OPT: LBFGS, DAMPING      2.000000
 
 CHAIN: Read ICHAIN             0
 
 POSCAR: Si
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.20   2 2.37   2 2.41   2 2.44
   2  0.224  0.298  0.246-   1 2.20   1 2.37   1 2.41   1 2.44
 

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 :      40.0258

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.224217311  0.297882136  0.246316759

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

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

 
 
 KPOINTS: SmallSi optimizer comparison            

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    3    3    3

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.061387354  0.061387354  0.061387354     0.333333333 -0.000000000 -0.000000000
     0.061387354 -0.061387354  0.061387354    -0.000000000  0.333333333  0.000000000
     0.061387354  0.061387354 -0.061387354     0.000000000  0.000000000  0.333333333

  Length of vectors
     0.106326016  0.106326016  0.106326016

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     14 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.000000  0.000000  0.333333      2.000000
  0.333333  0.333333  0.333333      2.000000
  0.333333  0.333333  0.000000      2.000000
  0.000000  0.333333  0.333333      2.000000
  0.333333  0.000000  0.333333      2.000000
 -0.333333  0.333333  0.000000      2.000000
  0.000000 -0.333333  0.333333      2.000000
  0.333333  0.000000 -0.333333      2.000000
  0.333333  0.333333 -0.333333      2.000000
 -0.333333  0.333333 -0.333333      2.000000
  0.333333 -0.333333 -0.333333      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.061387  0.061387  0.061387      2.000000
  0.061387 -0.061387  0.061387      2.000000
  0.061387  0.061387 -0.061387      2.000000
  0.061387  0.061387  0.061387      2.000000
  0.000000  0.000000  0.122775      2.000000
  0.122775  0.000000  0.000000      2.000000
  0.000000  0.122775  0.000000      2.000000
  0.122775 -0.122775  0.000000      2.000000
  0.000000  0.122775 -0.122775      2.000000
 -0.122775  0.000000  0.122775      2.000000
 -0.061387 -0.061387  0.184162      2.000000
  0.061387 -0.184162  0.061387      2.000000
 -0.184162  0.061387  0.061387      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     14   k-points in BZ     NKDIM =     14   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18535
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.12, 12.12, 12.12 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.25, 24.25, 24.25 a.u.

 SYSTEM =  Si2-VTST-IOPT1                          
 POSCAR =  Si                                      

 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.   6.64  6.64  6.64*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  322.1 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    =    160    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    160    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=  -0.337E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   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 =  0.16E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.01       135.05
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.957176  1.808800 12.465458  0.916185
  Thomas-Fermi vector in A             =   2.086170
 
 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            12
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      450.00
  volume of cell :       40.03
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 
 k-points in units of 2pi/SCALE and weight: SmallSi optimizer comparison            
   0.00000000  0.00000000  0.00000000       0.037
  -0.06138735  0.06138735  0.06138735       0.074
   0.06138735 -0.06138735  0.06138735       0.074
   0.06138735  0.06138735 -0.06138735       0.074
   0.06138735  0.06138735  0.06138735       0.074
   0.00000000  0.00000000  0.12277471       0.074
   0.12277471  0.00000000  0.00000000       0.074
   0.00000000  0.12277471  0.00000000       0.074
   0.12277471 -0.12277471  0.00000000       0.074
   0.00000000  0.12277471 -0.12277471       0.074
  -0.12277471  0.00000000  0.12277471       0.074
  -0.06138735 -0.06138735  0.18416206       0.074
   0.06138735 -0.18416206  0.06138735       0.074
  -0.18416206  0.06138735  0.06138735       0.074
 
 k-points in reciprocal lattice and weights: SmallSi optimizer comparison            
   0.00000000  0.00000000  0.00000000       0.037
   0.33333333  0.00000000  0.00000000       0.074
   0.00000000  0.33333333  0.00000000       0.074
   0.00000000  0.00000000  0.33333333       0.074
   0.33333333  0.33333333  0.33333333       0.074
   0.33333333  0.33333333  0.00000000       0.074
   0.00000000  0.33333333  0.33333333       0.074
   0.33333333  0.00000000  0.33333333       0.074
  -0.33333333  0.33333333  0.00000000       0.074
   0.00000000 -0.33333333  0.33333333       0.074
   0.33333333  0.00000000 -0.33333333       0.074
   0.33333333  0.33333333 -0.33333333       0.074
  -0.33333333  0.33333333 -0.33333333       0.074
   0.33333333 -0.33333333 -0.33333333       0.074
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.22421731  0.29788214  0.24631676
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.47750000  1.27750000  1.41750000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:     893
 k-point     2 :   0.3333 0.0000 0.0000  plane waves:     866
 k-point     3 :   0.0000 0.3333 0.0000  plane waves:     866
 k-point     4 :   0.0000 0.0000 0.3333  plane waves:     866
 k-point     5 :   0.3333 0.3333 0.3333  plane waves:     866
 k-point     6 :   0.3333 0.3333 0.0000  plane waves:     866
 k-point     7 :   0.0000 0.3333 0.3333  plane waves:     866
 k-point     8 :   0.3333 0.0000 0.3333  plane waves:     866
 k-point     9 :  -0.3333 0.3333 0.0000  plane waves:     866
 k-point    10 :   0.0000-0.3333 0.3333  plane waves:     866
 k-point    11 :   0.3333 0.0000-0.3333  plane waves:     866
 k-point    12 :   0.3333 0.3333-0.3333  plane waves:     866
 k-point    13 :  -0.3333 0.3333-0.3333  plane waves:     866
 k-point    14 :   0.3333-0.3333-0.3333  plane waves:     866

 maximum and minimum number of plane-waves per node :       893      866

 maximum number of plane-waves:       893
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -6


 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    49803. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        828. kBytes
   fftplans                                :       6192. kBytes
   grid                                    :       9520. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       3257. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   2197 points

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


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


 Maximum index for augmentation-charges         17861 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0013: real time      0.0013


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




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


    POTLOK:  cpu time      0.0363: real time      0.0364
    SETDIJ:  cpu time      0.0539: real time      0.0540
     EDDAV:  cpu time      0.4981: real time      0.4991
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5886: real time      0.5898

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.5711389E+01  (-0.2769109E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.22129359
  -Hartree energ DENC   =       -11.06697416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.59864500
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000202
  eigenvalues    EBANDS =        18.91566559
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         5.71138920 eV

  energy without entropy =        5.71139123  energy(sigma->0) =        5.71139021


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




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


     EDDAV:  cpu time      0.2675: real time      0.2699
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2677: real time      0.2701

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.1556285E+02  (-0.1503519E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.22129359
  -Hartree energ DENC   =       -11.06697416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.59864500
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00031957
  eigenvalues    EBANDS =         3.35313576
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.85145818 eV

  energy without entropy =       -9.85113861  energy(sigma->0) =       -9.85129840


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




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


     EDDAV:  cpu time      0.2615: real time      0.2619
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2617: real time      0.2621

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.4145310E+00  (-0.4138976E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.22129359
  -Hartree energ DENC   =       -11.06697416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.59864500
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000507
  eigenvalues    EBANDS =         2.93829030
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.26598914 eV

  energy without entropy =      -10.26598407  energy(sigma->0) =      -10.26598660


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




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


     EDDAV:  cpu time      0.2524: real time      0.2529
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2527: real time      0.2532

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2280188E-02  (-0.2280071E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.22129359
  -Hartree energ DENC   =       -11.06697416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.59864500
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000497
  eigenvalues    EBANDS =         2.93601001
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.26826933 eV

  energy without entropy =      -10.26826436  energy(sigma->0) =      -10.26826684


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




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


     EDDAV:  cpu time      0.2510: real time      0.2515
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0307: real time      0.0307
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      0.2856: real time      0.2861

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2014261E-04  (-0.2014240E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4617858 magnetization 

 Broyden mixing:
  rms(total) = 0.51733E+00    rms(broyden)= 0.51733E+00
  rms(prec ) = 0.10686E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.22129359
  -Hartree energ DENC   =       -11.06697416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.59864500
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000496
  eigenvalues    EBANDS =         2.93598986
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.26828947 eV

  energy without entropy =      -10.26828450  energy(sigma->0) =      -10.26828699


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




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


    POTLOK:  cpu time      0.0059: real time      0.0060
    SETDIJ:  cpu time      0.0500: real time      0.0501
     EDDAV:  cpu time      0.2366: real time      0.2369
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0222: real time      0.0223
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      0.3187: real time      0.3193

 eigenvalue-minimisations  :   528
 total energy-change (2. order) : 0.1725046E+00  (-0.7725524E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4548851 magnetization 

 Broyden mixing:
  rms(total) = 0.31575E+00    rms(broyden)= 0.31575E+00
  rms(prec ) = 0.63255E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5521
  2.5521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.22129359
  -Hartree energ DENC   =       -12.82438249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.33165920
  PAW double counting   =       386.60818172     -351.54692952
  entropy T*S    EENTRO =        -0.00077859
  eigenvalues    EBANDS =         4.72500207
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.09578487 eV

  energy without entropy =      -10.09500627  energy(sigma->0) =      -10.09539557


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




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


    POTLOK:  cpu time      0.0050: real time      0.0051
    SETDIJ:  cpu time      0.0496: real time      0.0497
     EDDAV:  cpu time      0.2582: real time      0.2586
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0224: real time      0.0225
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      0.3394: real time      0.3400

 eigenvalue-minimisations  :   592
 total energy-change (2. order) : 0.7048832E-01  (-0.1528832E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4467910 magnetization 

 Broyden mixing:
  rms(total) = 0.30985E-01    rms(broyden)= 0.30985E-01
  rms(prec ) = 0.86256E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8625
  1.3280  2.3971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.22129359
  -Hartree energ DENC   =       -15.71461632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.88415141
  PAW double counting   =       890.73526161     -855.83646126
  entropy T*S    EENTRO =        -0.00369027
  eigenvalues    EBANDS =         7.40357996
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.02529654 eV

  energy without entropy =      -10.02160628  energy(sigma->0) =      -10.02345141


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




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


    POTLOK:  cpu time      0.0051: real time      0.0051
    SETDIJ:  cpu time      0.0496: real time      0.0496
     EDDAV:  cpu time      0.2382: real time      0.2385
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0214: real time      0.0214
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      0.3182: real time      0.3187

 eigenvalue-minimisations  :   528
 total energy-change (2. order) : 0.5383889E-03  (-0.6317552E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4470719 magnetization 

 Broyden mixing:
  rms(total) = 0.26578E-01    rms(broyden)= 0.26578E-01
  rms(prec ) = 0.55895E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5239
  2.5115  1.3036  0.7565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.22129359
  -Hartree energ DENC   =       -15.59029126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.89774613
  PAW double counting   =       884.51274417     -849.59972071
  entropy T*S    EENTRO =        -0.00387017
  eigenvalues    EBANDS =         7.27934480
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.02475816 eV

  energy without entropy =      -10.02088798  energy(sigma->0) =      -10.02282307


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




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


    POTLOK:  cpu time      0.0052: real time      0.0052
    SETDIJ:  cpu time      0.0496: real time      0.0497
     EDDAV:  cpu time      0.2313: real time      0.2317
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0251: real time      0.0251
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      0.3154: real time      0.3160

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1239475E-02  (-0.3260930E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4477879 magnetization 

 Broyden mixing:
  rms(total) = 0.10631E-01    rms(broyden)= 0.10631E-01
  rms(prec ) = 0.36962E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5234
  2.2169  2.2169  0.8300  0.8300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.22129359
  -Hartree energ DENC   =       -15.50165616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.89556504
  PAW double counting   =       918.88139515     -883.94067857
  entropy T*S    EENTRO =        -0.00323763
  eigenvalues    EBANDS =         7.15896347
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.02599763 eV

  energy without entropy =      -10.02276000  energy(sigma->0) =      -10.02437882


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




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


    POTLOK:  cpu time      0.0058: real time      0.0059
    SETDIJ:  cpu time      0.0498: real time      0.0499
     EDDAV:  cpu time      0.2544: real time      0.2548
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0224: real time      0.0224
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      0.3364: real time      0.3370

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.1882712E-03  (-0.3117267E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4479034 magnetization 

 Broyden mixing:
  rms(total) = 0.73396E-02    rms(broyden)= 0.73396E-02
  rms(prec ) = 0.19618E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3843
  2.2087  1.9086  1.0651  1.0651  0.6739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.22129359
  -Hartree energ DENC   =       -15.53894888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.89125477
  PAW double counting   =       914.53121360     -879.59249892
  entropy T*S    EENTRO =        -0.00348318
  eigenvalues    EBANDS =         7.19438165
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.02580936 eV

  energy without entropy =      -10.02232618  energy(sigma->0) =      -10.02406777


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




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


    POTLOK:  cpu time      0.0051: real time      0.0052
    SETDIJ:  cpu time      0.0496: real time      0.0497
     EDDAV:  cpu time      0.2419: real time      0.2423
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0216: real time      0.0216
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      0.3223: real time      0.3228

 eigenvalue-minimisations  :   544
 total energy-change (2. order) : 0.8450255E-06  (-0.2545563E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4478011 magnetization 

 Broyden mixing:
  rms(total) = 0.42314E-02    rms(broyden)= 0.42314E-02
  rms(prec ) = 0.85758E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6513
  2.9287  2.1557  2.1557  0.9264  0.9264  0.8146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.22129359
  -Hartree energ DENC   =       -15.59808760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.88461531
  PAW double counting   =       906.92475187     -871.98965985
  entropy T*S    EENTRO =        -0.00370719
  eigenvalues    EBANDS =         7.25072841
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.02580851 eV

  energy without entropy =      -10.02210133  energy(sigma->0) =      -10.02395492


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




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


    POTLOK:  cpu time      0.0050: real time      0.0052
    SETDIJ:  cpu time      0.0497: real time      0.0498
     EDDAV:  cpu time      0.2280: real time      0.2283
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0227: real time      0.0228
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      0.3097: real time      0.3103

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.3165229E-04  (-0.6752539E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4478020 magnetization 

 Broyden mixing:
  rms(total) = 0.18745E-02    rms(broyden)= 0.18745E-02
  rms(prec ) = 0.49424E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6071
  3.0908  2.2790  2.2790  0.9937  0.9937  0.8066  0.8066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.22129359
  -Hartree energ DENC   =       -15.61010473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.88205545
  PAW double counting   =       908.01667482     -873.07998653
  entropy T*S    EENTRO =        -0.00366433
  eigenvalues    EBANDS =         7.25851492
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.02584017 eV

  energy without entropy =      -10.02217583  energy(sigma->0) =      -10.02400800


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




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


    POTLOK:  cpu time      0.0051: real time      0.0052
    SETDIJ:  cpu time      0.0495: real time      0.0496
     EDDAV:  cpu time      0.2582: real time      0.2585
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0225: real time      0.0226
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      0.3395: real time      0.3400

 eigenvalue-minimisations  :   584
 total energy-change (2. order) : 0.3824740E-05  (-0.5926718E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4478071 magnetization 

 Broyden mixing:
  rms(total) = 0.51090E-03    rms(broyden)= 0.51090E-03
  rms(prec ) = 0.15238E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6561
  3.1524  2.5856  1.9918  1.6465  1.0394  1.0394  0.8970  0.8970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.22129359
  -Hartree energ DENC   =       -15.60844091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.88233109
  PAW double counting   =       907.30942868     -872.37221088
  entropy T*S    EENTRO =        -0.00362995
  eigenvalues    EBANDS =         7.25656666
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.02583634 eV

  energy without entropy =      -10.02220640  energy(sigma->0) =      -10.02402137


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




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


    POTLOK:  cpu time      0.0051: real time      0.0053
    SETDIJ:  cpu time      0.0498: real time      0.0499
     EDDAV:  cpu time      0.2515: real time      0.2519
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.3067: real time      0.3073

 eigenvalue-minimisations  :   560
 total energy-change (2. order) : 0.7822376E-06  (-0.1591402E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4478071 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.22129359
  -Hartree energ DENC   =       -15.60478613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.88279338
  PAW double counting   =       907.72409391     -872.78663196
  entropy T*S    EENTRO =        -0.00361424
  eigenvalues    EBANDS =         7.25311509
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.02583556 eV

  energy without entropy =      -10.02222132  energy(sigma->0) =      -10.02402844


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.1376       2 -83.1376
 
 
 
 E-fermi :   6.4809     XC(G=0):  -9.3610     alpha+bet :-11.9845

 val. band max:        6.2069990186   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4902646380   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.2832656195
 Fermi energy:         6.4808547212

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0899      2.00000
      2       5.1158      2.00000
      3       6.2070      2.00000
      4       6.4903      0.79012
      5       8.0554      0.00000
      6       8.2027      0.00000
      7       8.9556      0.00000
      8       9.2648      0.00000
      9      13.6002      0.00000
     10      13.6567      0.00000
     11      13.8064      0.00000
     12      16.6953      0.00000
     13      16.8950      0.00000
     14      17.6985      0.00000
     15      21.2806      0.00000
     16      28.4851      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7646      2.00000
      2       0.7702      2.00000
      3       4.4228      2.00000
      4       5.2531      2.00000
      5       7.5340      0.00000
      6       8.7580      0.00000
      7       9.7615      0.00000
      8      13.5652      0.00000
      9      13.9599      0.00000
     10      14.2394      0.00000
     11      15.1152      0.00000
     12      19.3620      0.00000
     13      20.4891      0.00000
     14      20.5892      0.00000
     15      22.6672      0.00000
     16      23.6839      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6262      2.00000
      2       0.1282      2.00000
      3       4.9465      2.00000
      4       5.1517      2.00000
      5       7.8633      0.00000
      6       9.4808      0.00000
      7       9.7554      0.00000
      8      13.4076      0.00000
      9      13.5219      0.00000
     10      13.8020      0.00000
     11      14.7594      0.00000
     12      19.8397      0.00000
     13      20.4124      0.00000
     14      20.5065      0.00000
     15      22.9082      0.00000
     16      23.0243      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7297      2.00000
      2       0.5925      2.00000
      3       4.4698      2.00000
      4       5.3666      2.00000
      5       7.5883      0.00000
      6       8.7758      0.00000
      7       9.9250      0.00000
      8      13.4894      0.00000
      9      13.9218      0.00000
     10      14.1043      0.00000
     11      15.0078      0.00000
     12      19.4669      0.00000
     13      20.4529      0.00000
     14      20.6093      0.00000
     15      22.7007      0.00000
     16      23.4410      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7535      2.00000
      2       0.7131      2.00000
      3       4.4247      2.00000
      4       5.3062      2.00000
      5       7.5493      0.00000
      6       8.7545      0.00000
      7       9.8238      0.00000
      8      13.5481      0.00000
      9      13.9248      0.00000
     10      14.2100      0.00000
     11      15.0801      0.00000
     12      19.3980      0.00000
     13      20.4725      0.00000
     14      20.5999      0.00000
     15      22.6730      0.00000
     16      23.6057      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1944      2.00000
      2       0.8266      2.00000
      3       3.4634      2.00000
      4       3.5857      2.00000
      5       6.5408      0.09024
      6       7.8501      0.00000
      7      13.0972      0.00000
      8      13.1833      0.00000
      9      15.7249      0.00000
     10      15.7647      0.00000
     11      18.8646      0.00000
     12      19.2736      0.00000
     13      19.6587      0.00000
     14      20.9582      0.00000
     15      21.6789      0.00000
     16      22.3650      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2003      2.00000
      2       0.8832      2.00000
      3       3.3086      2.00000
      4       3.6632      2.00000
      5       6.5121      0.37734
      6       7.9139      0.00000
      7      13.1333      0.00000
      8      13.1882      0.00000
      9      15.6873      0.00000
     10      15.7077      0.00000
     11      18.9874      0.00000
     12      19.1158      0.00000
     13      19.7304      0.00000
     14      20.9672      0.00000
     15      21.8295      0.00000
     16      22.3323      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1959      2.00000
      2       0.8409      2.00000
      3       3.4131      2.00000
      4       3.6163      2.00000
      5       6.5334      0.13736
      6       7.8664      0.00000
      7      13.1032      0.00000
      8      13.1886      0.00000
      9      15.7081      0.00000
     10      15.7565      0.00000
     11      18.8880      0.00000
     12      19.2387      0.00000
     13      19.6796      0.00000
     14      20.9609      0.00000
     15      21.7140      0.00000
     16      22.3603      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7495      2.00000
      2      -1.0715      2.00000
      3       1.4674      2.00000
      4       3.9102      2.00000
      5       7.6072      0.00000
      6      11.3236      0.00000
      7      12.1266      0.00000
      8      13.0601      0.00000
      9      13.4729      0.00000
     10      13.7072      0.00000
     11      20.3042      0.00000
     12      20.7901      0.00000
     13      21.5650      0.00000
     14      21.5840      0.00000
     15      22.5718      0.00000
     16      22.7603      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.6526      2.00000
      2      -1.2159      2.00000
      3       1.4199      2.00000
      4       4.0043      2.00000
      5       7.7364      0.00000
      6      11.2473      0.00000
      7      12.0077      0.00000
      8      13.2217      0.00000
      9      13.3224      0.00000
     10      13.7454      0.00000
     11      20.4054      0.00000
     12      20.7688      0.00000
     13      21.4478      0.00000
     14      21.7678      0.00000
     15      22.4434      0.00000
     16      22.6875      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9912      2.00000
      2      -0.6105      2.00000
      3       1.4975      2.00000
      4       3.6854      2.00000
      5       7.1649      0.00000
      6      11.8937      0.00000
      7      12.4641      0.00000
      8      12.6275      0.00000
      9      13.4487      0.00000
     10      13.7463      0.00000
     11      19.9582      0.00000
     12      20.7060      0.00000
     13      21.5622      0.00000
     14      21.8150      0.00000
     15      22.6443      0.00000
     16      23.7101      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9663      2.00000
      2      -0.6593      2.00000
      3       1.4777      2.00000
      4       3.7381      2.00000
      5       7.1902      0.00000
      6      11.8613      0.00000
      7      12.4606      0.00000
      8      12.5897      0.00000
      9      13.4197      0.00000
     10      13.8188      0.00000
     11      20.0124      0.00000
     12      20.6489      0.00000
     13      21.6045      0.00000
     14      21.7626      0.00000
     15      22.5911      0.00000
     16      23.8032      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7198      2.00000
      2      -1.1163      2.00000
      3       1.4492      2.00000
      4       3.9452      2.00000
      5       7.6435      0.00000
      6      11.3036      0.00000
      7      12.0935      0.00000
      8      13.1014      0.00000
      9      13.4027      0.00000
     10      13.7471      0.00000
     11      20.3400      0.00000
     12      20.7698      0.00000
     13      21.5336      0.00000
     14      21.6379      0.00000
     15      22.5060      0.00000
     16      22.7726      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -3.0433      2.00000
      2      -0.4994      2.00000
      3       1.5312      2.00000
      4       3.5752      2.00000
      5       7.1045      0.00000
      6      12.0009      0.00000
      7      12.5016      0.00000
      8      12.6926      0.00000
      9      13.4591      0.00000
     10      13.5951      0.00000
     11      19.8504      0.00000
     12      20.8211      0.00000
     13      21.4935      0.00000
     14      21.9188      0.00000
     15      22.7340      0.00000
     16      23.6885      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 18.407  25.680   0.003  -0.003  -0.003   0.005  -0.006  -0.006
 25.680  35.833   0.004  -0.004  -0.004   0.008  -0.008  -0.008
  0.003   0.004   4.179  -0.001  -0.001   7.787  -0.001  -0.001
 -0.003  -0.004  -0.001   4.179   0.001  -0.001   7.787   0.001
 -0.003  -0.004  -0.001   0.001   4.179  -0.001   0.001   7.787
  0.005   0.008   7.787  -0.001  -0.001  14.521  -0.002  -0.002
 -0.006  -0.008  -0.001   7.787   0.001  -0.002  14.521   0.002
 -0.006  -0.008  -0.001   0.001   7.787  -0.002   0.002  14.521
 total augmentation occupancy for first ion, spin component:            1
  5.878  -2.251   0.209  -0.186  -0.267  -0.068   0.060   0.088
 -2.251   0.939  -0.102   0.092   0.126   0.032  -0.029  -0.041
  0.209  -0.102   3.055  -0.295  -0.144  -0.682   0.087   0.046
 -0.186   0.092  -0.295   3.056   0.194   0.087  -0.684  -0.059
 -0.267   0.126  -0.144   0.194   3.056   0.046  -0.059  -0.678
 -0.068   0.032  -0.682   0.087   0.046   0.163  -0.025  -0.014
  0.060  -0.029   0.087  -0.684  -0.059  -0.025   0.164   0.017
  0.088  -0.041   0.046  -0.059  -0.678  -0.014   0.017   0.161


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


    CHARGE:  cpu time      0.0290: real time      0.0290
    FORLOC:  cpu time      0.0038: real time      0.0038
    FORNL :  cpu time      0.0594: real time      0.0595
    STRESS:  cpu time      0.1447: real time      0.1450
    FORCOR:  cpu time      0.0043: real time      0.0043
    FORHAR:  cpu time      0.0009: real time      0.0009
    MIXING:  cpu time      0.0041: real time      0.0041
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.36415     3.36415     3.36415
  Ewald     -76.54228   -75.94550   -75.73362    -5.00248    -9.54956     6.48769
  Hartree     5.16191     5.21330     5.23088    -0.52265    -1.13965     0.72960
  E(xc)     -25.49271   -25.48808   -25.48730     0.04545     0.09325    -0.06199
  Local     -29.48929   -29.81351   -29.94911     5.02933    10.47422    -6.85864
  n-local    77.41659    77.34546    77.33840    -1.08321    -2.16087     1.44903
  augment   -11.39460   -11.36134   -11.35101     0.03983     0.13527    -0.07439
  Kinetic    58.06682    57.91483    57.84341     0.65748     0.70185    -0.66256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.09057     1.22931     1.25579    -0.83626    -1.44549     1.00874
  in kB      43.65423    49.20754    50.26765   -33.47432   -57.86089    40.37867
  external pressure =       47.71 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :       40.03
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.379E+01 0.277E+01 -.235E+01   0.329E+01 -.255E+01 0.226E+01   0.222E+01 -.162E+01 0.139E+01   -.753E-03 0.293E-03 -.177E-04
   0.379E+01 -.277E+01 0.235E+01   -.329E+01 0.255E+01 -.226E+01   -.222E+01 0.162E+01 -.138E+01   0.750E-03 -.291E-03 0.232E-04
 -----------------------------------------------------------------------------------------------
   0.149E-04 -.795E-05 -.234E-04   0.000E+00 0.000E+00 -.888E-15   -.274E-05 0.111E-04 0.265E-04   -.356E-05 0.266E-05 0.557E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         1.717460     -1.395795      1.294237
      1.47750      1.27750      1.41750        -1.717460      1.395795     -1.294237
 -----------------------------------------------------------------------------------
    total drift:                                0.000009      0.000006      0.000009


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.02583556 eV

  energy  without entropy=      -10.02222132  energy(sigma->0) =      -10.02402844
 


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


    POTLOK:  cpu time      0.0565: real time      0.0566


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


 stress matrix after NEB project (eV)
      1.09057     -0.83626      1.00874
     -0.83626      1.22931     -1.44549
      1.00874     -1.44549      1.25579
  FORCES: max atom, RMS     2.563779    1.812865
  FORCE total and by dimension    2.563779    1.717460
  Stress total and by dimension    3.448218    1.445486
 
 OPT: Flag  T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS force assigned
 OPT: LBFGS, initial finite difference
 OPT: LBFGS: positions in Cartesian coordinates
      0.00000000      0.00000000      0.00000000
      1.47415053      1.28022214      1.41497592
 OPT: LBFGS END subroutine


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


      MLFF:  cpu time      0.0008: real time      0.0048
    WAVPRE:  cpu time      0.0132: real time      0.0133
    FEWALD:  cpu time      0.0011: real time      0.0011
    ORTHCH:  cpu time      0.0213: real time      0.0214
     LOOP+:  cpu time      4.9625: real time      4.9785


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




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


    POTLOK:  cpu time      0.0049: real time      0.0050
    SETDIJ:  cpu time      0.0495: real time      0.0496
     EDDAV:  cpu time      0.2164: real time      0.2167
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0226: real time      0.0226
    MIXING:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      0.2974: real time      0.2979

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1269297E-01  (-0.4982510E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4475688 magnetization 

 Broyden mixing:
  rms(total) = 0.55968E-02    rms(broyden)= 0.55967E-02
  rms(prec ) = 0.17393E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.24446401
  -Hartree energ DENC   =       -15.60123218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.88260176
  PAW double counting   =       907.54430601     -872.60687706
  entropy T*S    EENTRO =        -0.00302308
  eigenvalues    EBANDS =         7.25928804
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.03852931 eV

  energy without entropy =      -10.03550623  energy(sigma->0) =      -10.03701777


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




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


    POTLOK:  cpu time      0.0052: real time      0.0053
    SETDIJ:  cpu time      0.0496: real time      0.0497
     EDDAV:  cpu time      0.2797: real time      0.2800
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0278: real time      0.0279
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      0.3669: real time      0.3675

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.4031585E-04  (-0.3202656E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4475400 magnetization 

 Broyden mixing:
  rms(total) = 0.20113E-02    rms(broyden)= 0.20112E-02
  rms(prec ) = 0.54980E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2561
  1.2561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.24446401
  -Hartree energ DENC   =       -15.62039928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.88048692
  PAW double counting   =       907.45274251     -872.51590344
  entropy T*S    EENTRO =        -0.00321662
  eigenvalues    EBANDS =         7.27716402
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.03848899 eV

  energy without entropy =      -10.03527237  energy(sigma->0) =      -10.03688068


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




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


    POTLOK:  cpu time      0.0061: real time      0.0062
    SETDIJ:  cpu time      0.0501: real time      0.0502
     EDDAV:  cpu time      0.2466: real time      0.2471
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0225: real time      0.0225
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      0.3294: real time      0.3300

 eigenvalue-minimisations  :   544
 total energy-change (2. order) : 0.3822385E-05  (-0.1720812E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4475186 magnetization 

 Broyden mixing:
  rms(total) = 0.82587E-03    rms(broyden)= 0.82587E-03
  rms(prec ) = 0.16994E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4692
  1.1481  1.7903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.24446401
  -Hartree energ DENC   =       -15.62831155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87964289
  PAW double counting   =       907.73495805     -872.79812052
  entropy T*S    EENTRO =        -0.00327326
  eigenvalues    EBANDS =         7.28429427
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.03848517 eV

  energy without entropy =      -10.03521191  energy(sigma->0) =      -10.03684854


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




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


    POTLOK:  cpu time      0.0051: real time      0.0052
    SETDIJ:  cpu time      0.0497: real time      0.0498
     EDDAV:  cpu time      0.2678: real time      0.2682
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.3228: real time      0.3234

 eigenvalue-minimisations  :   608
 total energy-change (2. order) : 0.1231283E-06  (-0.1931978E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4475186 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.24446401
  -Hartree energ DENC   =       -15.62995886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87949438
  PAW double counting   =       908.00898177     -873.07193257
  entropy T*S    EENTRO =        -0.00326629
  eigenvalues    EBANDS =         7.28557456
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.03848505 eV

  energy without entropy =      -10.03521876  energy(sigma->0) =      -10.03685190


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.1289       2 -83.1290
 
 
 
 E-fermi :   6.4839     XC(G=0):  -9.3583     alpha+bet :-11.9845

 val. band max:        6.4829485837   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.5192252724   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.0362766887
 Fermi energy:         6.4838523563

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0850      2.00000
      2       5.1412      2.00000
      3       6.1973      2.00000
      4       6.4829      1.02039
      5       8.0694      0.00000
      6       8.2164      0.00000
      7       8.9419      0.00000
      8       9.2720      0.00000
      9      13.6010      0.00000
     10      13.6560      0.00000
     11      13.8144      0.00000
     12      16.7077      0.00000
     13      16.9077      0.00000
     14      17.6825      0.00000
     15      21.2883      0.00000
     16      28.5057      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7586      2.00000
      2       0.7722      2.00000
      3       4.4387      2.00000
      4       5.2446      2.00000
      5       7.5418      0.00000
      6       8.7788      0.00000
      7       9.7491      0.00000
      8      13.5762      0.00000
      9      13.9610      0.00000
     10      14.2337      0.00000
     11      15.1204      0.00000
     12      19.3724      0.00000
     13      20.4916      0.00000
     14      20.5916      0.00000
     15      22.6743      0.00000
     16      23.6838      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6233      2.00000
      2       0.1437      2.00000
      3       4.9456      2.00000
      4       5.1541      2.00000
      5       7.8609      0.00000
      6       9.4765      0.00000
      7       9.7514      0.00000
      8      13.4214      0.00000
      9      13.5367      0.00000
     10      13.8091      0.00000
     11      14.7712      0.00000
     12      19.8332      0.00000
     13      20.4162      0.00000
     14      20.5103      0.00000
     15      22.9039      0.00000
     16      23.0423      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7230      2.00000
      2       0.5916      2.00000
      3       4.4851      2.00000
      4       5.3599      2.00000
      5       7.5976      0.00000
      6       8.7983      0.00000
      7       9.9141      0.00000
      8      13.4997      0.00000
      9      13.9214      0.00000
     10      14.0983      0.00000
     11      15.0126      0.00000
     12      19.4759      0.00000
     13      20.4534      0.00000
     14      20.6102      0.00000
     15      22.7070      0.00000
     16      23.4432      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7472      2.00000
      2       0.7137      2.00000
      3       4.4400      2.00000
      4       5.2992      2.00000
      5       7.5579      0.00000
      6       8.7753      0.00000
      7       9.8127      0.00000
      8      13.5591      0.00000
      9      13.9244      0.00000
     10      14.2044      0.00000
     11      15.0850      0.00000
     12      19.4079      0.00000
     13      20.4741      0.00000
     14      20.6019      0.00000
     15      22.6799      0.00000
     16      23.6058      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1885      2.00000
      2       0.8334      2.00000
      3       3.4674      2.00000
      4       3.5850      2.00000
      5       6.5486      0.06691
      6       7.8526      0.00000
      7      13.1034      0.00000
      8      13.1857      0.00000
      9      15.7316      0.00000
     10      15.7677      0.00000
     11      18.8740      0.00000
     12      19.2801      0.00000
     13      19.6507      0.00000
     14      20.9655      0.00000
     15      21.6947      0.00000
     16      22.3640      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1944      2.00000
      2       0.8894      2.00000
      3       3.3122      2.00000
      4       3.6643      2.00000
      5       6.5192      0.31707
      6       7.9153      0.00000
      7      13.1399      0.00000
      8      13.1902      0.00000
      9      15.6959      0.00000
     10      15.7117      0.00000
     11      18.9931      0.00000
     12      19.1235      0.00000
     13      19.7224      0.00000
     14      20.9746      0.00000
     15      21.8445      0.00000
     16      22.3328      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1901      2.00000
      2       0.8476      2.00000
      3       3.4165      2.00000
      4       3.6166      2.00000
      5       6.5410      0.10582
      6       7.8686      0.00000
      7      13.1094      0.00000
      8      13.1909      0.00000
      9      15.7150      0.00000
     10      15.7601      0.00000
     11      18.8966      0.00000
     12      19.2451      0.00000
     13      19.6718      0.00000
     14      20.9682      0.00000
     15      21.7294      0.00000
     16      22.3597      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7465      2.00000
      2      -1.0596      2.00000
      3       1.4709      2.00000
      4       3.9088      2.00000
      5       7.6028      0.00000
      6      11.3446      0.00000
      7      12.1394      0.00000
      8      13.0608      0.00000
      9      13.4694      0.00000
     10      13.7040      0.00000
     11      20.3100      0.00000
     12      20.7919      0.00000
     13      21.5717      0.00000
     14      21.5894      0.00000
     15      22.5749      0.00000
     16      22.7895      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.6477      2.00000
      2      -1.2072      2.00000
      3       1.4227      2.00000
      4       4.0048      2.00000
      5       7.7341      0.00000
      6      11.2651      0.00000
      7      12.0208      0.00000
      8      13.2230      0.00000
      9      13.3179      0.00000
     10      13.7431      0.00000
     11      20.4185      0.00000
     12      20.7648      0.00000
     13      21.4567      0.00000
     14      21.7751      0.00000
     15      22.4412      0.00000
     16      22.7128      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9801      2.00000
      2      -0.6145      2.00000
      3       1.5008      2.00000
      4       3.6904      2.00000
      5       7.1785      0.00000
      6      11.8913      0.00000
      7      12.4840      0.00000
      8      12.6238      0.00000
      9      13.4494      0.00000
     10      13.7395      0.00000
     11      19.9730      0.00000
     12      20.7203      0.00000
     13      21.5621      0.00000
     14      21.8140      0.00000
     15      22.6451      0.00000
     16      23.7174      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9544      2.00000
      2      -0.6646      2.00000
      3       1.4805      2.00000
      4       3.7437      2.00000
      5       7.2055      0.00000
      6      11.8579      0.00000
      7      12.4807      0.00000
      8      12.5850      0.00000
      9      13.4204      0.00000
     10      13.8120      0.00000
     11      20.0275      0.00000
     12      20.6636      0.00000
     13      21.6059      0.00000
     14      21.7622      0.00000
     15      22.5924      0.00000
     16      23.8022      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7159      2.00000
      2      -1.1058      2.00000
      3       1.4522      2.00000
      4       3.9448      2.00000
      5       7.6402      0.00000
      6      11.3233      0.00000
      7      12.1062      0.00000
      8      13.1002      0.00000
      9      13.4006      0.00000
     10      13.7443      0.00000
     11      20.3483      0.00000
     12      20.7697      0.00000
     13      21.5406      0.00000
     14      21.6445      0.00000
     15      22.5095      0.00000
     16      22.7983      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -3.0331      2.00000
      2      -0.5020      2.00000
      3       1.5347      2.00000
      4       3.5803      2.00000
      5       7.1156      0.00000
      6      11.9991      0.00000
      7      12.5244      0.00000
      8      12.6864      0.00000
      9      13.4602      0.00000
     10      13.5898      0.00000
     11      19.8657      0.00000
     12      20.8339      0.00000
     13      21.4913      0.00000
     14      21.9162      0.00000
     15      22.7325      0.00000
     16      23.7089      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 18.406  25.679   0.003  -0.003  -0.003   0.005  -0.005  -0.006
 25.679  35.831   0.004  -0.004  -0.005   0.007  -0.007  -0.008
  0.003   0.004   4.179  -0.001  -0.001   7.787  -0.001  -0.001
 -0.003  -0.004  -0.001   4.179   0.001  -0.001   7.787   0.001
 -0.003  -0.005  -0.001   0.001   4.179  -0.001   0.001   7.787
  0.005   0.007   7.787  -0.001  -0.001  14.521  -0.002  -0.002
 -0.005  -0.007  -0.001   7.787   0.001  -0.002  14.521   0.002
 -0.006  -0.008  -0.001   0.001   7.787  -0.002   0.002  14.520
 total augmentation occupancy for first ion, spin component:            1
  5.875  -2.249   0.202  -0.178  -0.262  -0.066   0.057   0.086
 -2.249   0.936  -0.098   0.088   0.124   0.031  -0.028  -0.040
  0.202  -0.098   3.058  -0.284  -0.139  -0.683   0.085   0.044
 -0.178   0.088  -0.284   3.060   0.187   0.085  -0.684  -0.058
 -0.262   0.124  -0.139   0.187   3.056   0.044  -0.058  -0.678
 -0.066   0.031  -0.683   0.085   0.044   0.163  -0.024  -0.013
  0.057  -0.028   0.085  -0.684  -0.058  -0.024   0.164   0.017
  0.086  -0.040   0.044  -0.058  -0.678  -0.013   0.017   0.161


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


    CHARGE:  cpu time      0.0292: real time      0.0292
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0591: real time      0.0591
    STRESS:  cpu time      0.1456: real time      0.1459
    FORCOR:  cpu time      0.0044: real time      0.0043
    FORHAR:  cpu time      0.0009: real time      0.0009
    MIXING:  cpu time      0.0038: real time      0.0038
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.36415     3.36415     3.36415
  Ewald     -76.52854   -75.95891   -75.75712    -4.78801    -9.27812     6.26096
  Hartree     5.17422     5.22089     5.23679    -0.50322    -1.09406     0.70138
  E(xc)     -25.49547   -25.49258   -25.49238     0.04384     0.08942    -0.05957
  Local     -29.48192   -29.82315   -29.96350     4.83682    10.10095    -6.60671
  n-local    77.37064    77.33156    77.33490    -1.04199    -2.08023     1.39410
  augment   -11.38169   -11.35541   -11.34750     0.03972     0.12445    -0.07032
  Kinetic    58.05986    57.93816    57.87849     0.62128     0.76304    -0.66144
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.08124     1.22470     1.25384    -0.79157    -1.37454     0.95840
  in kB      43.28072    49.02317    50.18949   -31.68541   -55.02090    38.36360
  external pressure =       47.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :       40.03
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.360E+01 0.263E+01 -.224E+01   0.317E+01 -.244E+01 0.215E+01   0.212E+01 -.154E+01 0.132E+01   -.105E-03 -.825E-04 0.210E-03
   0.360E+01 -.263E+01 0.224E+01   -.317E+01 0.244E+01 -.215E+01   -.212E+01 0.154E+01 -.132E+01   0.384E-03 -.193E-03 0.712E-04
 -----------------------------------------------------------------------------------------------
   0.349E-03 -.243E-03 0.267E-03   0.000E+00 0.000E+00 -.444E-15   -.724E-03 0.618E-03 -.627E-03   0.280E-03 -.275E-03 0.282E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         1.701573     -1.351447      1.230188
      1.47415      1.28022      1.41498        -1.701573      1.351447     -1.230188
 -----------------------------------------------------------------------------------
    total drift:                               -0.000095      0.000101     -0.000079


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.03848505 eV

  energy  without entropy=      -10.03521876  energy(sigma->0) =      -10.03685190
 d Force = 0.1265109E-01[ 0.125E-01, 0.128E-01]  d Energy = 0.1264949E-01 0.161E-05
 d Force = 0.2317146E-01[ 0.227E-01, 0.236E-01]  d Ewald  = 0.2317042E-01 0.105E-05
 


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


    POTLOK:  cpu time      0.0565: real time      0.0566


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


 stress matrix after NEB project (eV)
      1.08124     -0.79157      0.95840
     -0.79157      1.22470     -1.37454
      0.95840     -1.37454      1.25384
  FORCES: max atom, RMS     2.497023    1.765662
  FORCE total and by dimension    2.497023    1.701573
  Stress total and by dimension    3.333172    1.374538
 
 OPT: Flag  T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS force assigned
 OPT: LBFGS, invcurv =    3.7246844759024761E-002
 OPT: LBFGS, bound:             0
 OPT: LBFGS: positions in Cartesian coordinates
      0.00000000      0.00000000      0.00000000
      1.41077231      1.33055929      1.36915529
 OPT: LBFGS END subroutine


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


      MLFF:  cpu time      0.0006: real time      0.0010
    WAVPRE:  cpu time      0.0120: real time      0.0121
    FEWALD:  cpu time      0.0011: real time      0.0011
    ORTHCH:  cpu time      0.0222: real time      0.0222
     LOOP+:  cpu time      1.7121: real time      1.7171


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




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


    POTLOK:  cpu time      0.0050: real time      0.0051
    SETDIJ:  cpu time      0.0499: real time      0.0500
     EDDAV:  cpu time      0.2138: real time      0.2141
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0224: real time      0.0225
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      0.2950: real time      0.2955

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1527013E+00  (-0.1689420E+00)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4456711 magnetization 

 Broyden mixing:
  rms(total) = 0.59675E-01    rms(broyden)= 0.59674E-01
  rms(prec ) = 0.12448E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.51756621
  -Hartree energ DENC   =       -15.57420991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87931185
  PAW double counting   =       908.11988883     -873.18276225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.34670020
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.19118644 eV

  energy without entropy =      -10.19118644  energy(sigma->0) =      -10.19118644


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




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


    POTLOK:  cpu time      0.0051: real time      0.0052
    SETDIJ:  cpu time      0.0496: real time      0.0497
     EDDAV:  cpu time      0.2824: real time      0.2828
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0215: real time      0.0216
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      0.3626: real time      0.3632

 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.7980780E-02  (-0.9782011E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4459973 magnetization 

 Broyden mixing:
  rms(total) = 0.32226E-01    rms(broyden)= 0.32225E-01
  rms(prec ) = 0.73906E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0213
  1.0213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.51756621
  -Hartree energ DENC   =       -15.63171577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87310897
  PAW double counting   =       916.68586705     -881.74811238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.38939432
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.19916722 eV

  energy without entropy =      -10.19916722  energy(sigma->0) =      -10.19916722


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




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


    POTLOK:  cpu time      0.0051: real time      0.0052
    SETDIJ:  cpu time      0.0497: real time      0.0498
     EDDAV:  cpu time      0.2442: real time      0.2445
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0227: real time      0.0228
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      0.3258: real time      0.3263

 eigenvalue-minimisations  :   544
 total energy-change (2. order) : 0.7557112E-03  (-0.1837293E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4457923 magnetization 

 Broyden mixing:
  rms(total) = 0.12025E-01    rms(broyden)= 0.12025E-01
  rms(prec ) = 0.24904E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7158
  1.0119  2.4197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.51756621
  -Hartree energ DENC   =       -15.69013425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86763419
  PAW double counting   =       909.54679079     -874.60859284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.44265046
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.19841151 eV

  energy without entropy =      -10.19841151  energy(sigma->0) =      -10.19841151


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




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


    POTLOK:  cpu time      0.0050: real time      0.0052
    SETDIJ:  cpu time      0.0497: real time      0.0497
     EDDAV:  cpu time      0.2886: real time      0.2890
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0224: real time      0.0225
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      0.3695: real time      0.3703

 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.2869321E-04  (-0.4316303E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4456632 magnetization 

 Broyden mixing:
  rms(total) = 0.29473E-02    rms(broyden)= 0.29473E-02
  rms(prec ) = 0.67067E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7017
  2.6016  1.0349  1.4685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.51756621
  -Hartree energ DENC   =       -15.72082322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86471613
  PAW double counting   =       906.33317317     -871.39430189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.46971934
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.19844020 eV

  energy without entropy =      -10.19844020  energy(sigma->0) =      -10.19844020


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




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


    POTLOK:  cpu time      0.0050: real time      0.0051
    SETDIJ:  cpu time      0.0496: real time      0.0497
     EDDAV:  cpu time      0.2206: real time      0.2210
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0225: real time      0.0226
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      0.3018: real time      0.3024

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.7531649E-06  (-0.4157898E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4456677 magnetization 

 Broyden mixing:
  rms(total) = 0.80860E-03    rms(broyden)= 0.80860E-03
  rms(prec ) = 0.10672E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6989
  2.7441  1.0159  1.1044  1.9312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.51756621
  -Hartree energ DENC   =       -15.72629327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86423338
  PAW double counting   =       905.79186353     -870.85224448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.47395963
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.19843945 eV

  energy without entropy =      -10.19843945  energy(sigma->0) =      -10.19843945


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




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


    POTLOK:  cpu time      0.0051: real time      0.0052
    SETDIJ:  cpu time      0.0495: real time      0.0496
     EDDAV:  cpu time      0.2931: real time      0.2935
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.3479: real time      0.3485

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.5468535E-06  (-0.2227030E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4456677 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.51756621
  -Hartree energ DENC   =       -15.72727913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86414060
  PAW double counting   =       905.77245675     -870.83276349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.47477795
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.19844000 eV

  energy without entropy =      -10.19844000  energy(sigma->0) =      -10.19844000


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0756       2 -83.0758
 
 
 
 E-fermi :   6.4059     XC(G=0):  -9.3439     alpha+bet :-11.9845

 val. band max:        6.2096711442   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6085985747   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.3989274306
 Fermi energy:         6.4058884344

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0470      2.00000
      2       5.6265      2.00000
      3       5.9888      2.00000
      4       6.2097      2.00000
      5       8.2963      0.00000
      6       8.4171      0.00000
      7       8.6448      0.00000
      8       9.3203      0.00000
      9      13.6012      0.00000
     10      13.6173      0.00000
     11      13.8893      0.00000
     12      16.9430      0.00000
     13      17.0938      0.00000
     14      17.3450      0.00000
     15      21.3519      0.00000
     16      28.8466      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6926      2.00000
      2       0.7029      2.00000
      3       4.7357      2.00000
      4       5.0331      2.00000
      5       7.6345      0.00000
      6       9.1657      0.00000
      7       9.5050      0.00000
      8      13.7326      0.00000
      9      13.9276      0.00000
     10      14.0488      0.00000
     11      15.1215      0.00000
     12      19.4878      0.00000
     13      20.5082      0.00000
     14      20.5653      0.00000
     15      22.7338      0.00000
     16      23.6450      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6343      2.00000
      2       0.4258      2.00000
      3       4.8985      2.00000
      4       5.0768      2.00000
      5       7.7555      0.00000
      6       9.3779      0.00000
      7       9.5897      0.00000
      8      13.6846      0.00000
      9      13.7721      0.00000
     10      13.8426      0.00000
     11      14.9604      0.00000
     12      19.6668      0.00000
     13      20.4754      0.00000
     14      20.5321      0.00000
     15      22.8054      0.00000
     16      23.3645      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6629      2.00000
      2       0.5583      2.00000
      3       4.7581      2.00000
      4       5.1273      2.00000
      5       7.6901      0.00000
      6       9.1909      0.00000
      7       9.6314      0.00000
      8      13.6933      0.00000
      9      13.8644      0.00000
     10      13.9452      0.00000
     11      15.0374      0.00000
     12      19.5735      0.00000
     13      20.4759      0.00000
     14      20.5660      0.00000
     15      22.7624      0.00000
     16      23.4775      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6819      2.00000
      2       0.6499      2.00000
      3       4.7256      2.00000
      4       5.0881      2.00000
      5       7.6533      0.00000
      6       9.1570      0.00000
      7       9.5688      0.00000
      8      13.7293      0.00000
      9      13.8761      0.00000
     10      14.0288      0.00000
     11      15.0906      0.00000
     12      19.5185      0.00000
     13      20.4915      0.00000
     14      20.5704      0.00000
     15      22.7419      0.00000
     16      23.5813      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1400      2.00000
      2       0.9086      2.00000
      3       3.4953      2.00000
      4       3.5231      2.00000
      5       6.6198      0.00000
      6       7.8769      0.00000
      7      13.1708      0.00000
      8      13.1893      0.00000
      9      15.7563      0.00000
     10      15.7925      0.00000
     11      19.0006      0.00000
     12      19.3696      0.00000
     13      19.4566      0.00000
     14      21.0350      0.00000
     15      21.9627      0.00000
     16      22.3325      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1418      2.00000
      2       0.9267      2.00000
      3       3.4000      2.00000
      4       3.5951      2.00000
      5       6.6086      0.00000
      6       7.8967      0.00000
      7      13.1835      0.00000
      8      13.1898      0.00000
      9      15.7425      0.00000
     10      15.7798      0.00000
     11      19.0444      0.00000
     12      19.2613      0.00000
     13      19.5291      0.00000
     14      21.0384      0.00000
     15      22.0476      0.00000
     16      22.3245      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1404      2.00000
      2       0.9125      2.00000
      3       3.4600      2.00000
      4       3.5533      2.00000
      5       6.6173      0.00000
      6       7.8812      0.00000
      7      13.1722      0.00000
      8      13.1908      0.00000
      9      15.7527      0.00000
     10      15.7902      0.00000
     11      19.0087      0.00000
     12      19.3390      0.00000
     13      19.4808      0.00000
     14      21.0357      0.00000
     15      21.9785      0.00000
     16      22.3324      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7570      2.00000
      2      -0.8848      2.00000
      3       1.4908      2.00000
      4       3.8344      2.00000
      5       7.4943      0.00000
      6      11.6466      0.00000
      7      12.3337      0.00000
      8      13.0141      0.00000
      9      13.3861      0.00000
     10      13.6017      0.00000
     11      20.3108      0.00000
     12      20.8339      0.00000
     13      21.6208      0.00000
     14      21.6610      0.00000
     15      22.5481      0.00000
     16      23.3271      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.6786      2.00000
      2      -1.0137      2.00000
      3       1.4574      2.00000
      4       3.9188      2.00000
      5       7.6017      0.00000
      6      11.5498      0.00000
      7      12.2333      0.00000
      8      13.1354      0.00000
      9      13.2957      0.00000
     10      13.6461      0.00000
     11      20.4524      0.00000
     12      20.7531      0.00000
     13      21.5740      0.00000
     14      21.7544      0.00000
     15      22.4449      0.00000
     16      23.1893      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.8271      2.00000
      2      -0.7560      2.00000
      3       1.5087      2.00000
      4       3.7592      2.00000
      5       7.3840      0.00000
      6      11.7844      0.00000
      7      12.4521      0.00000
      8      12.8774      0.00000
      9      13.4039      0.00000
     10      13.5875      0.00000
     11      20.1943      0.00000
     12      20.8722      0.00000
     13      21.5667      0.00000
     14      21.7355      0.00000
     15      22.5951      0.00000
     16      23.6201      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8008      2.00000
      2      -0.8031      2.00000
      3       1.4939      2.00000
      4       3.7979      2.00000
      5       7.4180      0.00000
      6      11.7479      0.00000
      7      12.4191      0.00000
      8      12.8836      0.00000
      9      13.3797      0.00000
     10      13.6358      0.00000
     11      20.2426      0.00000
     12      20.8308      0.00000
     13      21.6136      0.00000
     14      21.6998      0.00000
     15      22.5568      0.00000
     16      23.5787      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7292      2.00000
      2      -0.9311      2.00000
      3       1.4764      2.00000
      4       3.8686      2.00000
      5       7.5307      0.00000
      6      11.6143      0.00000
      7      12.3004      0.00000
      8      13.0387      0.00000
      9      13.3513      0.00000
     10      13.6357      0.00000
     11      20.3612      0.00000
     12      20.7983      0.00000
     13      21.6271      0.00000
     14      21.6731      0.00000
     15      22.5064      0.00000
     16      23.2927      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8720      2.00000
      2      -0.6704      2.00000
      3       1.5294      2.00000
      4       3.6932      2.00000
      5       7.3216      0.00000
      6      11.8658      0.00000
      7      12.5200      0.00000
      8      12.8586      0.00000
      9      13.4219      0.00000
     10      13.5098      0.00000
     11      20.1141      0.00000
     12      20.9388      0.00000
     13      21.5024      0.00000
     14      21.7958      0.00000
     15      22.6454      0.00000
     16      23.8040      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 18.399  25.669   0.001  -0.001  -0.002   0.002  -0.001  -0.004
 25.669  35.817   0.001  -0.001  -0.003   0.003  -0.001  -0.005
  0.001   0.001   4.178  -0.000  -0.000   7.784  -0.001  -0.000
 -0.001  -0.001  -0.000   4.178   0.000  -0.001   7.784   0.000
 -0.002  -0.003  -0.000   0.000   4.178  -0.000   0.000   7.784
  0.002   0.003   7.784  -0.001  -0.000  14.516  -0.001  -0.000
 -0.001  -0.001  -0.001   7.784   0.000  -0.001  14.516   0.001
 -0.004  -0.005  -0.000   0.000   7.784  -0.000   0.001  14.516
 total augmentation occupancy for first ion, spin component:            1
  5.842  -2.229   0.059  -0.033  -0.111  -0.019   0.011   0.035
 -2.229   0.920  -0.029   0.016   0.053   0.009  -0.005  -0.017
  0.059  -0.029   3.063  -0.121  -0.029  -0.683   0.038   0.009
 -0.033   0.016  -0.121   3.065   0.062   0.038  -0.683  -0.020
 -0.111   0.053  -0.029   0.062   3.057   0.009  -0.020  -0.681
 -0.019   0.009  -0.683   0.038   0.009   0.163  -0.011  -0.003
  0.011  -0.005   0.038  -0.683  -0.020  -0.011   0.163   0.006
  0.035  -0.017   0.009  -0.020  -0.681  -0.003   0.006   0.162


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


    CHARGE:  cpu time      0.0271: real time      0.0271
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0565: real time      0.0567
    STRESS:  cpu time      0.1464: real time      0.1465
    FORCOR:  cpu time      0.0044: real time      0.0045
    FORHAR:  cpu time      0.0009: real time      0.0009
    MIXING:  cpu time      0.0038: real time      0.0038
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.36415     3.36415     3.36415
  Ewald     -76.29255   -76.13469   -76.09043    -0.96328    -4.19480     2.13593
  Hartree     5.23578     5.24476     5.24728    -0.10514    -0.46366     0.23568
  E(xc)     -25.50349   -25.50570   -25.50632     0.00908     0.03751    -0.01927
  Local     -29.56967   -29.73137   -29.77665     1.00206     4.40387    -2.23904
  n-local    77.10227    77.14994    77.16331    -0.21304    -0.88928     0.45596
  augment   -11.31649   -11.31888   -11.31955     0.00980     0.03978    -0.02050
  Kinetic    57.98448    57.97127    57.96758     0.11441     0.54301    -0.27289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.00447     1.03949     1.04935    -0.14612    -0.52356     0.27585
  in kB      40.20766    41.60930    42.00415    -5.84879   -20.95733    11.04208
  external pressure =       41.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :       40.03
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.132E+01 0.714E+00 -.418E+00   0.131E+01 -.702E+00 0.399E+00   0.815E+00 -.437E+00 0.246E+00   0.146E-03 -.966E-04 0.620E-04
   0.132E+01 -.713E+00 0.417E+00   -.131E+01 0.702E+00 -.399E+00   -.814E+00 0.436E+00 -.245E+00   0.122E-03 -.709E-04 0.348E-04
 -----------------------------------------------------------------------------------------------
   -.175E-02 0.122E-02 -.920E-03   0.222E-15 -.222E-15 -.777E-15   0.158E-02 -.115E-02 0.907E-03   0.268E-03 -.167E-03 0.968E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.804081     -0.425391      0.227531
      1.41077      1.33056      1.36916        -0.804081      0.425391     -0.227531
 -----------------------------------------------------------------------------------
    total drift:                                0.000098     -0.000097      0.000083


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.19844000 eV

  energy  without entropy=      -10.19844000  energy(sigma->0) =      -10.19844000
 d Force = 0.1575192E+00[ 0.828E-01, 0.232E+00]  d Energy = 0.1599550E+00-0.244E-02
 d Force = 0.2795000E+00[ 0.137E+00, 0.422E+00]  d Ewald  = 0.2731022E+00 0.640E-02
 


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


    POTLOK:  cpu time      0.0567: real time      0.0568


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


 stress matrix after NEB project (eV)
      1.00447     -0.14612      0.27585
     -0.14612      1.03949     -0.52356
      0.27585     -0.52356      1.04935
  FORCES: max atom, RMS     0.937696    0.663051
  FORCE total and by dimension    0.937696    0.804081
  Stress total and by dimension    1.983369    1.049352
 
 OPT: Flag  T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS force assigned
 OPT: LBFGS, invcurv =    2.8942128170525553E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.00000000      0.00000000      0.00000000
     -0.89749207      0.92605619     -1.00265702
      1.00265702
 OPT: LBFGS, DeltaR:
      0.00000000      0.00000000      0.00000000
     -0.06337822      0.05033715     -0.04582063
 OPT: LBFGS, itr, rho:             1    6.691700485965706     
 OPT: LBFGS, bound:             1
 OPT: LBFGS: positions in Cartesian coordinates
      0.00000000      0.00000000      0.00000000
      1.36512261      1.35722483      1.35206495
 OPT: LBFGS END subroutine


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


      MLFF:  cpu time      0.0005: real time      0.0012
    WAVPRE:  cpu time      0.0113: real time      0.0114
    FEWALD:  cpu time      0.0010: real time      0.0010
    ORTHCH:  cpu time      0.0218: real time      0.0219
     LOOP+:  cpu time      2.3922: real time      2.3979


--------------------------------------- Ionic step        4  -------------------------------------------




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


    POTLOK:  cpu time      0.0048: real time      0.0049
    SETDIJ:  cpu time      0.0498: real time      0.0498
     EDDAV:  cpu time      0.2187: real time      0.2190
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0265: real time      0.0266
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      0.3038: real time      0.3043

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2445205E-01  (-0.5775116E-01)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4453426 magnetization 

 Broyden mixing:
  rms(total) = 0.31136E-01    rms(broyden)= 0.31135E-01
  rms(prec ) = 0.65133E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56246832
  -Hartree energ DENC   =       -15.71867489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86418558
  PAW double counting   =       905.76079166     -870.82108328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.48665418
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22289150 eV

  energy without entropy =      -10.22289150  energy(sigma->0) =      -10.22289150


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




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


    POTLOK:  cpu time      0.0061: real time      0.0061
    SETDIJ:  cpu time      0.0500: real time      0.0501
     EDDAV:  cpu time      0.2822: real time      0.2826
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0226: real time      0.0227
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      0.3648: real time      0.3654

 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.3139615E-02  (-0.3436031E-02)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4455430 magnetization 

 Broyden mixing:
  rms(total) = 0.17444E-01    rms(broyden)= 0.17444E-01
  rms(prec ) = 0.38895E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0322
  1.0322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56246832
  -Hartree energ DENC   =       -15.71919747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86405848
  PAW double counting   =       909.43306554     -874.49285265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.48340553
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22603111 eV

  energy without entropy =      -10.22603111  energy(sigma->0) =      -10.22603111


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




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


    POTLOK:  cpu time      0.0051: real time      0.0052
    SETDIJ:  cpu time      0.0496: real time      0.0497
     EDDAV:  cpu time      0.2472: real time      0.2476
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0223: real time      0.0223
    MIXING:  cpu time      0.0038: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      0.3282: real time      0.3288

 eigenvalue-minimisations  :   552
 total energy-change (2. order) : 0.9918914E-04  (-0.4769896E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4455313 magnetization 

 Broyden mixing:
  rms(total) = 0.68225E-02    rms(broyden)= 0.68224E-02
  rms(prec ) = 0.14164E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7342
  1.0042  2.4642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56246832
  -Hartree energ DENC   =       -15.72207023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86399706
  PAW double counting   =       906.60211603     -871.66166465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.48607757
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22593193 eV

  energy without entropy =      -10.22593193  energy(sigma->0) =      -10.22593193


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




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


    POTLOK:  cpu time      0.0051: real time      0.0052
    SETDIJ:  cpu time      0.0497: real time      0.0497
     EDDAV:  cpu time      0.2852: real time      0.2857
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0223: real time      0.0223
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      0.3663: real time      0.3669

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.1823246E-04  (-0.9456319E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4455312 magnetization 

 Broyden mixing:
  rms(total) = 0.13344E-02    rms(broyden)= 0.13344E-02
  rms(prec ) = 0.35669E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7538
  2.5798  1.0107  1.6709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56246832
  -Hartree energ DENC   =       -15.72392834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86390996
  PAW double counting   =       905.00907044     -870.06844185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.48765314
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22595016 eV

  energy without entropy =      -10.22595016  energy(sigma->0) =      -10.22595016


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0050: real time      0.0051
    SETDIJ:  cpu time      0.0495: real time      0.0495
     EDDAV:  cpu time      0.2291: real time      0.2293
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0228: real time      0.0229
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      0.3104: real time      0.3110

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.5383769E-07  (-0.1286683E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4455323 magnetization 

 Broyden mixing:
  rms(total) = 0.30516E-03    rms(broyden)= 0.30516E-03
  rms(prec ) = 0.47181E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6368
  2.7002  1.9172  0.9281  1.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56246832
  -Hartree energ DENC   =       -15.72403867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86394005
  PAW double counting   =       904.49685089     -869.55616436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.48773569
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22595010 eV

  energy without entropy =      -10.22595010  energy(sigma->0) =      -10.22595010


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0052: real time      0.0053
    SETDIJ:  cpu time      0.0498: real time      0.0499
     EDDAV:  cpu time      0.2501: real time      0.2504
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.3052: real time      0.3058

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1461893E-06  (-0.5937441E-07)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4455323 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56246832
  -Hartree energ DENC   =       -15.72404670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86394306
  PAW double counting   =       904.45925024     -869.51856106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.48774392
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22595025 eV

  energy without entropy =      -10.22595025  energy(sigma->0) =      -10.22595025


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0712       2 -83.0713
 
 
 
 E-fermi :   6.2365     XC(G=0):  -9.3431     alpha+bet :-11.9845

 val. band max:        5.9844895229   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6269897216   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.6425001987
 Fermi energy:         6.2365381944

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0427      2.00000
      2       5.8936      2.00000
      3       5.9372      2.00000
      4       5.9845      2.00000
      5       8.4319      0.00000
      6       8.4594      0.00000
      7       8.4853      0.00000
      8       9.3252      0.00000
      9      13.6036      0.00000
     10      13.6040      0.00000
     11      13.9017      0.00000
     12      17.0998      0.00000
     13      17.1317      0.00000
     14      17.1616      0.00000
     15      21.3607      0.00000
     16      29.0282      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6673      2.00000
      2       0.6102      2.00000
      3       4.9033      2.00000
      4       4.9371      2.00000
      5       7.6787      0.00000
      6       9.3677      0.00000
      7       9.4064      0.00000
      8      13.7860      0.00000
      9      13.8905      0.00000
     10      13.9052      0.00000
     11      15.0745      0.00000
     12      19.5507      0.00000
     13      20.5199      0.00000
     14      20.5279      0.00000
     15      22.7558      0.00000
     16      23.5851      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6615      2.00000
      2       0.5827      2.00000
      3       4.9017      2.00000
      4       4.9599      2.00000
      5       7.6901      0.00000
      6       9.3682      0.00000
      7       9.4351      0.00000
      8      13.7912      0.00000
      9      13.8625      0.00000
     10      13.8880      0.00000
     11      15.0582      0.00000
     12      19.5681      0.00000
     13      20.5135      0.00000
     14      20.5280      0.00000
     15      22.7618      0.00000
     16      23.5497      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6578      2.00000
      2       0.5648      2.00000
      3       4.9195      2.00000
      4       4.9556      2.00000
      5       7.6978      0.00000
      6       9.3904      0.00000
      7       9.4319      0.00000
      8      13.7972      0.00000
      9      13.8506      0.00000
     10      13.8677      0.00000
     11      15.0479      0.00000
     12      19.5795      0.00000
     13      20.5139      0.00000
     14      20.5233      0.00000
     15      22.7665      0.00000
     16      23.5351      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6631      2.00000
      2       0.5903      2.00000
      3       4.8986      2.00000
      4       4.9572      2.00000
      5       7.6869      0.00000
      6       9.3640      0.00000
      7       9.4311      0.00000
      8      13.7898      0.00000
      9      13.8681      0.00000
     10      13.8951      0.00000
     11      15.0629      0.00000
     12      19.5632      0.00000
     13      20.5144      0.00000
     14      20.5289      0.00000
     15      22.7602      0.00000
     16      23.5599      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1343      2.00000
      2       0.9245      2.00000
      3       3.4903      2.00000
      4       3.5107      2.00000
      5       6.6271      0.00000
      6       7.8852      0.00000
      7      13.1849      0.00000
      8      13.1854      0.00000
      9      15.7515      0.00000
     10      15.7952      0.00000
     11      19.0467      0.00000
     12      19.3756      0.00000
     13      19.4026      0.00000
     14      21.0458      0.00000
     15      22.0707      0.00000
     16      22.3221      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1344      2.00000
      2       0.9247      2.00000
      3       3.4861      2.00000
      4       3.5147      2.00000
      5       6.6270      0.00000
      6       7.8854      0.00000
      7      13.1851      0.00000
      8      13.1854      0.00000
      9      15.7514      0.00000
     10      15.7950      0.00000
     11      19.0473      0.00000
     12      19.3700      0.00000
     13      19.4077      0.00000
     14      21.0458      0.00000
     15      22.0720      0.00000
     16      22.3235      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1343      2.00000
      2       0.9243      2.00000
      3       3.4998      2.00000
      4       3.5014      2.00000
      5       6.6272      0.00000
      6       7.8850      0.00000
      7      13.1849      0.00000
      8      13.1853      0.00000
      9      15.7517      0.00000
     10      15.7953      0.00000
     11      19.0462      0.00000
     12      19.3892      0.00000
     13      19.3895      0.00000
     14      21.0457      0.00000
     15      22.0693      0.00000
     16      22.3238      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7786      2.00000
      2      -0.8239      2.00000
      3       1.4969      2.00000
      4       3.7973      2.00000
      5       7.4510      0.00000
      6      11.7329      0.00000
      7      12.3940      0.00000
      8      12.9914      0.00000
      9      13.3676      0.00000
     10      13.5561      0.00000
     11      20.2749      0.00000
     12      20.8674      0.00000
     13      21.6070      0.00000
     14      21.6903      0.00000
     15      22.5532      0.00000
     16      23.5391      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7548      2.00000
      2      -0.8660      2.00000
      3       1.4876      2.00000
      4       3.8253      2.00000
      5       7.4850      0.00000
      6      11.6951      0.00000
      7      12.3594      0.00000
      8      13.0238      0.00000
      9      13.3508      0.00000
     10      13.5744      0.00000
     11      20.3172      0.00000
     12      20.8424      0.00000
     13      21.6403      0.00000
     14      21.6629      0.00000
     15      22.5272      0.00000
     16      23.4655      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7692      2.00000
      2      -0.8407      2.00000
      3       1.4934      2.00000
      4       3.8083      2.00000
      5       7.4646      0.00000
      6      11.7172      0.00000
      7      12.3799      0.00000
      8      13.0047      0.00000
      9      13.3619      0.00000
     10      13.5628      0.00000
     11      20.2915      0.00000
     12      20.8582      0.00000
     13      21.6193      0.00000
     14      21.6796      0.00000
     15      22.5435      0.00000
     16      23.5070      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7588      2.00000
      2      -0.8589      2.00000
      3       1.4891      2.00000
      4       3.8207      2.00000
      5       7.4793      0.00000
      6      11.7013      0.00000
      7      12.3652      0.00000
      8      13.0179      0.00000
      9      13.3538      0.00000
     10      13.5717      0.00000
     11      20.3101      0.00000
     12      20.8466      0.00000
     13      21.6346      0.00000
     14      21.6675      0.00000
     15      22.5316      0.00000
     16      23.4775      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7683      2.00000
      2      -0.8422      2.00000
      3       1.4926      2.00000
      4       3.8099      2.00000
      5       7.4655      0.00000
      6      11.7167      0.00000
      7      12.3792      0.00000
      8      13.0034      0.00000
      9      13.3601      0.00000
     10      13.5660      0.00000
     11      20.2934      0.00000
     12      20.8556      0.00000
     13      21.6221      0.00000
     14      21.6781      0.00000
     15      22.5414      0.00000
     16      23.5084      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7825      2.00000
      2      -0.8169      2.00000
      3       1.4984      2.00000
      4       3.7925      2.00000
      5       7.4454      0.00000
      6      11.7393      0.00000
      7      12.3998      0.00000
      8      12.9867      0.00000
      9      13.3701      0.00000
     10      13.5524      0.00000
     11      20.2680      0.00000
     12      20.8720      0.00000
     13      21.6016      0.00000
     14      21.6950      0.00000
     15      22.5574      0.00000
     16      23.5523      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 18.398  25.668   0.000   0.000  -0.000   0.000   0.000  -0.001
 25.668  35.816   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000   0.000   4.177  -0.000   0.000   7.784  -0.000   0.000
  0.000   0.000  -0.000   4.177   0.000  -0.000   7.784   0.000
 -0.000  -0.000   0.000   0.000   4.177   0.000   0.000   7.784
  0.000   0.000   7.784  -0.000   0.000  14.516  -0.000   0.000
  0.000   0.001  -0.000   7.784   0.000  -0.000  14.516   0.000
 -0.001  -0.001   0.000   0.000   7.784   0.000   0.000  14.516
 total augmentation occupancy for first ion, spin component:            1
  5.834  -2.224   0.000   0.011  -0.016  -0.000  -0.004   0.005
 -2.224   0.918  -0.000  -0.005   0.008   0.000   0.002  -0.002
  0.000  -0.000   3.060  -0.017   0.012  -0.682   0.005  -0.004
  0.011  -0.005  -0.017   3.060   0.001   0.005  -0.682  -0.000
 -0.016   0.008   0.012   0.001   3.060  -0.004  -0.000  -0.682
 -0.000   0.000  -0.682   0.005  -0.004   0.162  -0.002   0.001
 -0.004   0.002   0.005  -0.682  -0.000  -0.002   0.162   0.000
  0.005  -0.002  -0.004  -0.000  -0.682   0.001   0.000   0.162


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


    CHARGE:  cpu time      0.0290: real time      0.0290
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0591: real time      0.0592
    STRESS:  cpu time      0.1463: real time      0.1465
    FORCOR:  cpu time      0.0043: real time      0.0043
    FORHAR:  cpu time      0.0009: real time      0.0009
    MIXING:  cpu time      0.0039: real time      0.0039
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.36415     3.36415     3.36415
  Ewald     -76.18968   -76.18534   -76.18755     0.42707    -0.59901     0.02022
  Hartree     5.24122     5.24146     5.24134     0.04723    -0.06629     0.00229
  E(xc)     -25.50356   -25.50362   -25.50359    -0.00378     0.00536    -0.00019
  Local     -29.66800   -29.67245   -29.67020    -0.44858     0.62948    -0.02163
  n-local    77.10807    77.10939    77.10873     0.09022    -0.12665     0.00405
  augment   -11.31544   -11.31551   -11.31548    -0.00404     0.00566    -0.00018
  Kinetic    57.96006    57.95970    57.95988    -0.05548     0.07796    -0.00299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.99681     0.99777     0.99729     0.05262    -0.07348     0.00158
  in kB      39.90109    39.93954    39.92016     2.10647    -2.94124     0.06325
  external pressure =       39.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :       40.03
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.185E+00 0.340E-02 0.131E+00   0.184E+00 -.326E-02 -.131E+00   0.115E+00 -.260E-02 -.811E-01   0.192E-03 -.113E-03 0.700E-04
   0.184E+00 -.278E-02 -.131E+00   -.184E+00 0.326E-02 0.131E+00   -.114E+00 0.208E-02 0.815E-01   0.481E-04 -.296E-04 0.139E-04
 -----------------------------------------------------------------------------------------------
   -.107E-02 0.621E-03 -.347E-03   0.222E-15 -.185E-15 -.722E-15   0.885E-03 -.523E-03 0.307E-03   0.240E-03 -.143E-03 0.839E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.113447     -0.002554     -0.080867
      1.36512      1.35722      1.35206        -0.113447      0.002554      0.080867
 -----------------------------------------------------------------------------------
    total drift:                                0.000053     -0.000045      0.000044


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22595025 eV

  energy  without entropy=      -10.22595025  energy(sigma->0) =      -10.22595025
 d Force = 0.2790139E-01[ 0.386E-02, 0.519E-01]  d Energy = 0.2751025E-01 0.391E-03
 d Force = 0.4575333E-01[ 0.623E-02, 0.853E-01]  d Ewald  = 0.4490212E-01 0.851E-03
 


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


    POTLOK:  cpu time      0.0563: real time      0.0564


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


 stress matrix after NEB project (eV)
      0.99681      0.05262      0.00158
      0.05262      0.99777     -0.07348
      0.00158     -0.07348      0.99729
  FORCES: max atom, RMS     0.139341    0.098529
  FORCE total and by dimension    0.139341    0.113447
  Stress total and by dimension    1.732084    0.997773
 
 OPT: Flag  T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS force assigned
 OPT: LBFGS, invcurv =    3.2107663879230627E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.00000000      0.00000000      0.00000000
     -0.69063415      0.42283711     -0.30839777
      0.69063415
 OPT: LBFGS, DeltaR:
      0.00000000      0.00000000      0.00000000
     -0.04564971      0.02666554     -0.01709034
 OPT: LBFGS, itr, rho:             2    20.80167542544698     
 OPT: LBFGS, bound:             2
 OPT: LBFGS: positions in Cartesian coordinates
      0.00000000      0.00000000      0.00000000
      1.35949297      1.35850686      1.35389779
 OPT: LBFGS END subroutine


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


      MLFF:  cpu time      0.0005: real time      0.0019
    WAVPRE:  cpu time      0.0118: real time      0.0118
    FEWALD:  cpu time      0.0011: real time      0.0011
    ORTHCH:  cpu time      0.0215: real time      0.0215
     LOOP+:  cpu time      2.3736: real time      2.3800


--------------------------------------- Ionic step        5  -------------------------------------------




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


    POTLOK:  cpu time      0.0049: real time      0.0050
    SETDIJ:  cpu time      0.0498: real time      0.0498
     EDDAV:  cpu time      0.2226: real time      0.2231
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0224: real time      0.0224
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      0.3035: real time      0.3041

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4826830E-03  (-0.6658975E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4455216 magnetization 

 Broyden mixing:
  rms(total) = 0.32690E-02    rms(broyden)= 0.32689E-02
  rms(prec ) = 0.70419E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56330780
  -Hartree energ DENC   =       -15.72388715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86394422
  PAW double counting   =       904.43873185     -869.49804190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.48794169
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22643279 eV

  energy without entropy =      -10.22643279  energy(sigma->0) =      -10.22643279


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




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


    POTLOK:  cpu time      0.0051: real time      0.0052
    SETDIJ:  cpu time      0.0497: real time      0.0497
     EDDAV:  cpu time      0.2834: real time      0.2838
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0223: real time      0.0223
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      0.3643: real time      0.3649

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.3700918E-04  (-0.4047357E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4455313 magnetization 

 Broyden mixing:
  rms(total) = 0.18421E-02    rms(broyden)= 0.18420E-02
  rms(prec ) = 0.41744E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0980
  1.0980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56330780
  -Hartree energ DENC   =       -15.72383126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86394137
  PAW double counting   =       904.55280339     -869.61209036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.48782287
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22646980 eV

  energy without entropy =      -10.22646980  energy(sigma->0) =      -10.22646980


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




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


    POTLOK:  cpu time      0.0050: real time      0.0051
    SETDIJ:  cpu time      0.0496: real time      0.0497
     EDDAV:  cpu time      0.2422: real time      0.2426
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0224: real time      0.0225
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      0.3231: real time      0.3237

 eigenvalue-minimisations  :   536
 total energy-change (2. order) : 0.1025226E-05  (-0.6024372E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4455308 magnetization 

 Broyden mixing:
  rms(total) = 0.67430E-03    rms(broyden)= 0.67430E-03
  rms(prec ) = 0.14195E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7321
  1.0020  2.4623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56330780
  -Hartree energ DENC   =       -15.72392083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86394339
  PAW double counting   =       904.45187449     -869.51116694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.48792096
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22646877 eV

  energy without entropy =      -10.22646877  energy(sigma->0) =      -10.22646877


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0051: real time      0.0051
    SETDIJ:  cpu time      0.0496: real time      0.0496
     EDDAV:  cpu time      0.2379: real time      0.2384
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2927: real time      0.2933

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.2467404E-06  (-0.9877692E-07)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4455308 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56330780
  -Hartree energ DENC   =       -15.72396657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86394432
  PAW double counting   =       904.40251729     -869.46181140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.48796904
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22646902 eV

  energy without entropy =      -10.22646902  energy(sigma->0) =      -10.22646902


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0712       2 -83.0712
 
 
 
 E-fermi :   6.2412     XC(G=0):  -9.3431     alpha+bet :-11.9845

 val. band max:        5.9566489860   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6273017989   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6706528129
 Fermi energy:         6.2411609296

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0426      2.00000
      2       5.9160      2.00000
      3       5.9425      2.00000
      4       5.9566      2.00000
      5       8.4483      0.00000
      6       8.4565      0.00000
      7       8.4721      0.00000
      8       9.3253      0.00000
      9      13.6037      0.00000
     10      13.6037      0.00000
     11      13.9019      0.00000
     12      17.1187      0.00000
     13      17.1284      0.00000
     14      17.1463      0.00000
     15      21.3608      0.00000
     16      29.0413      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6640      2.00000
      2       0.5951      2.00000
      3       4.9156      2.00000
      4       4.9364      2.00000
      5       7.6851      0.00000
      6       9.3831      0.00000
      7       9.4071      0.00000
      8      13.7905      0.00000
      9      13.8801      0.00000
     10      13.8893      0.00000
     11      15.0658      0.00000
     12      19.5604      0.00000
     13      20.5196      0.00000
     14      20.5247      0.00000
     15      22.7593      0.00000
     16      23.5712      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6633      2.00000
      2       0.5916      2.00000
      3       4.9148      2.00000
      4       4.9399      2.00000
      5       7.6866      0.00000
      6       9.3827      0.00000
      7       9.4113      0.00000
      8      13.7912      0.00000
      9      13.8762      0.00000
     10      13.8874      0.00000
     11      15.0637      0.00000
     12      19.5626      0.00000
     13      20.5186      0.00000
     14      20.5248      0.00000
     15      22.7599      0.00000
     16      23.5637      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6599      2.00000
      2       0.5756      2.00000
      3       4.9276      2.00000
      4       4.9393      2.00000
      5       7.6934      0.00000
      6       9.3988      0.00000
      7       9.4122      0.00000
      8      13.7956      0.00000
      9      13.8653      0.00000
     10      13.8705      0.00000
     11      15.0543      0.00000
     12      19.5728      0.00000
     13      20.5183      0.00000
     14      20.5213      0.00000
     15      22.7638      0.00000
     16      23.5506      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6621      2.00000
      2       0.5860      2.00000
      3       4.9162      2.00000
      4       4.9428      2.00000
      5       7.6889      0.00000
      6       9.3846      0.00000
      7       9.4152      0.00000
      8      13.7925      0.00000
      9      13.8713      0.00000
     10      13.8829      0.00000
     11      15.0605      0.00000
     12      19.5661      0.00000
     13      20.5177      0.00000
     14      20.5244      0.00000
     15      22.7613      0.00000
     16      23.5598      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1342      2.00000
      2       0.9247      2.00000
      3       3.4936      2.00000
      4       3.5071      2.00000
      5       6.6273      0.00000
      6       7.8852      0.00000
      7      13.1851      0.00000
      8      13.1853      0.00000
      9      15.7515      0.00000
     10      15.7953      0.00000
     11      19.0475      0.00000
     12      19.3797      0.00000
     13      19.3976      0.00000
     14      21.0460      0.00000
     15      22.0729      0.00000
     16      22.3219      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1342      2.00000
      2       0.9246      2.00000
      3       3.4967      2.00000
      4       3.5042      2.00000
      5       6.6273      0.00000
      6       7.8852      0.00000
      7      13.1851      0.00000
      8      13.1852      0.00000
      9      15.7516      0.00000
     10      15.7953      0.00000
     11      19.0474      0.00000
     12      19.3838      0.00000
     13      19.3937      0.00000
     14      21.0460      0.00000
     15      22.0724      0.00000
     16      22.3226      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1342      2.00000
      2       0.9246      2.00000
      3       3.4986      2.00000
      4       3.5023      2.00000
      5       6.6274      0.00000
      6       7.8851      0.00000
      7      13.1851      0.00000
      8      13.1853      0.00000
      9      15.7516      0.00000
     10      15.7953      0.00000
     11      19.0473      0.00000
     12      19.3862      0.00000
     13      19.3914      0.00000
     14      21.0459      0.00000
     15      22.0723      0.00000
     16      22.3227      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7751      2.00000
      2      -0.8298      2.00000
      3       1.4955      2.00000
      4       3.8012      2.00000
      5       7.4559      0.00000
      6      11.7279      0.00000
      7      12.3892      0.00000
      8      12.9967      0.00000
      9      13.3649      0.00000
     10      13.5578      0.00000
     11      20.2811      0.00000
     12      20.8644      0.00000
     13      21.6117      0.00000
     14      21.6864      0.00000
     15      22.5493      0.00000
     16      23.5301      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7649      2.00000
      2      -0.8479      2.00000
      3       1.4916      2.00000
      4       3.8133      2.00000
      5       7.4705      0.00000
      6      11.7115      0.00000
      7      12.3743      0.00000
      8      13.0103      0.00000
      9      13.3580      0.00000
     10      13.5659      0.00000
     11      20.2992      0.00000
     12      20.8536      0.00000
     13      21.6258      0.00000
     14      21.6746      0.00000
     15      22.5384      0.00000
     16      23.4975      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7667      2.00000
      2      -0.8446      2.00000
      3       1.4923      2.00000
      4       3.8111      2.00000
      5       7.4679      0.00000
      6      11.7143      0.00000
      7      12.3769      0.00000
      8      13.0081      0.00000
      9      13.3593      0.00000
     10      13.5643      0.00000
     11      20.2960      0.00000
     12      20.8556      0.00000
     13      21.6232      0.00000
     14      21.6768      0.00000
     15      22.5404      0.00000
     16      23.5030      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7620      2.00000
      2      -0.8530      2.00000
      3       1.4905      2.00000
      4       3.8167      2.00000
      5       7.4747      0.00000
      6      11.7069      0.00000
      7      12.3701      0.00000
      8      13.0145      0.00000
      9      13.3559      0.00000
     10      13.5680      0.00000
     11      20.3044      0.00000
     12      20.8506      0.00000
     13      21.6299      0.00000
     14      21.6713      0.00000
     15      22.5351      0.00000
     16      23.4887      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7704      2.00000
      2      -0.8381      2.00000
      3       1.4937      2.00000
      4       3.8068      2.00000
      5       7.4626      0.00000
      6      11.7204      0.00000
      7      12.3824      0.00000
      8      13.0026      0.00000
      9      13.3617      0.00000
     10      13.5619      0.00000
     11      20.2895      0.00000
     12      20.8592      0.00000
     13      21.6184      0.00000
     14      21.6809      0.00000
     15      22.5442      0.00000
     16      23.5152      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7722      2.00000
      2      -0.8349      2.00000
      3       1.4944      2.00000
      4       3.8046      2.00000
      5       7.4600      0.00000
      6      11.7232      0.00000
      7      12.3850      0.00000
      8      13.0005      0.00000
      9      13.3630      0.00000
     10      13.5603      0.00000
     11      20.2863      0.00000
     12      20.8612      0.00000
     13      21.6158      0.00000
     14      21.6830      0.00000
     15      22.5462      0.00000
     16      23.5208      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 18.398  25.668  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 25.668  35.816  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.177  -0.000   0.000   7.784  -0.000   0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.784  -0.000
 -0.000  -0.000   0.000  -0.000   4.177   0.000  -0.000   7.784
 -0.000  -0.000   7.784  -0.000   0.000  14.516  -0.000   0.000
  0.000   0.000  -0.000   7.784  -0.000  -0.000  14.516  -0.000
 -0.000  -0.000   0.000  -0.000   7.784   0.000  -0.000  14.516
 total augmentation occupancy for first ion, spin component:            1
  5.834  -2.224  -0.002   0.007  -0.004   0.001  -0.002   0.001
 -2.224   0.918   0.001  -0.004   0.002  -0.000   0.001  -0.001
 -0.002   0.001   3.060  -0.005   0.008  -0.682   0.002  -0.003
  0.007  -0.004  -0.005   3.060  -0.002   0.002  -0.682   0.001
 -0.004   0.002   0.008  -0.002   3.060  -0.003   0.001  -0.682
  0.001  -0.000  -0.682   0.002  -0.003   0.162  -0.000   0.001
 -0.002   0.001   0.002  -0.682   0.001  -0.000   0.162  -0.000
  0.001  -0.001  -0.003   0.001  -0.682   0.001  -0.000   0.162


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


    CHARGE:  cpu time      0.0266: real time      0.0266
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0574: real time      0.0575
    STRESS:  cpu time      0.1446: real time      0.1448
    FORCOR:  cpu time      0.0044: real time      0.0044
    FORHAR:  cpu time      0.0009: real time      0.0009
    MIXING:  cpu time      0.0039: real time      0.0039
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.36415     3.36415     3.36415
  Ewald     -76.18765   -76.18743   -76.18833     0.28317    -0.15675    -0.07937
  Hartree     5.24133     5.24134     5.24129     0.03138    -0.01751    -0.00873
  E(xc)     -25.50356   -25.50356   -25.50355    -0.00253     0.00142     0.00070
  Local     -29.66996   -29.67017   -29.66926    -0.29768     0.16529     0.08320
  n-local    77.10823    77.10828    77.10801     0.05985    -0.03312    -0.01683
  augment   -11.31543   -11.31543   -11.31542    -0.00269     0.00148     0.00075
  Kinetic    57.95960    57.95958    57.95965    -0.03689     0.02066     0.01019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.99669     0.99674     0.99655     0.03462    -0.01853    -0.01009
  in kB      39.89631    39.89825    39.89054     1.38567    -0.74187    -0.40388
  external pressure =       39.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :       40.03
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.475E-01 -.253E-01 0.871E-01   0.483E-01 0.249E-01 -.870E-01   0.291E-01 0.157E-01 -.538E-01   -.109E-03 0.331E-04 0.299E-04
   0.515E-01 0.244E-01 -.884E-01   -.483E-01 -.249E-01 0.870E-01   -.319E-01 -.150E-01 0.547E-01   -.940E-03 0.199E-03 0.298E-03
 -----------------------------------------------------------------------------------------------
   0.404E-02 -.922E-03 -.130E-02   0.236E-15 -.187E-15 -.708E-15   -.272E-02 0.637E-03 0.907E-03   -.105E-02 0.232E-03 0.327E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.029758      0.015271     -0.053701
      1.35949      1.35851      1.35390        -0.029758     -0.015271      0.053701
 -----------------------------------------------------------------------------------
    total drift:                                0.000274     -0.000053     -0.000061


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22646902 eV

  energy  without entropy=      -10.22646902  energy(sigma->0) =      -10.22646902
 d Force = 0.5182631E-03[ 0.246E-03, 0.790E-03]  d Energy = 0.5187675E-03-0.504E-06
 d Force = 0.8389329E-03[ 0.400E-03, 0.128E-02]  d Ewald  = 0.8394742E-03-0.541E-06
 


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


    POTLOK:  cpu time      0.0564: real time      0.0565


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


 stress matrix after NEB project (eV)
      0.99669      0.03462     -0.01009
      0.03462      0.99674     -0.01853
     -0.01009     -0.01853      0.99655
  FORCES: max atom, RMS     0.063266    0.044736
  FORCE total and by dimension    0.063266    0.053701
  Stress total and by dimension    1.727220    0.996742
 
 OPT: Flag  T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS force assigned
 OPT: LBFGS, invcurv =    3.3741358921678614E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.00000000      0.00000000      0.00000000
     -0.08368890      0.01782475      0.02716535
      0.08368890
 OPT: LBFGS, DeltaR:
      0.00000000      0.00000000      0.00000000
     -0.00562964      0.00128202      0.00183284
 OPT: LBFGS, itr, rho:             3    1838.978953480539     
 OPT: LBFGS, bound:             3
 OPT: LBFGS: positions in Cartesian coordinates
      0.00000000      0.00000000      0.00000000
      1.35730570      1.35806098      1.35652140
 OPT: LBFGS END subroutine


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


      MLFF:  cpu time      0.0005: real time      0.0011
    WAVPRE:  cpu time      0.0115: real time      0.0116
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0219: real time      0.0219
     LOOP+:  cpu time      1.6717: real time      1.6760


--------------------------------------- Ionic step        6  -------------------------------------------




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


    POTLOK:  cpu time      0.0049: real time      0.0050
    SETDIJ:  cpu time      0.0497: real time      0.0497
     EDDAV:  cpu time      0.2190: real time      0.2194
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0224: real time      0.0224
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      0.2997: real time      0.3003

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1128447E-03  (-0.2179277E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4455322 magnetization 

 Broyden mixing:
  rms(total) = 0.18613E-02    rms(broyden)= 0.18612E-02
  rms(prec ) = 0.40066E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56350914
  -Hartree energ DENC   =       -15.72392579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86394502
  PAW double counting   =       904.40259440     -869.46188635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.48801555
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22658162 eV

  energy without entropy =      -10.22658162  energy(sigma->0) =      -10.22658162


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




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


    POTLOK:  cpu time      0.0051: real time      0.0053
    SETDIJ:  cpu time      0.0495: real time      0.0496
     EDDAV:  cpu time      0.2871: real time      0.2875
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0254: real time      0.0254
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      0.3712: real time      0.3719

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.1194604E-04  (-0.1306868E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4455291 magnetization 

 Broyden mixing:
  rms(total) = 0.10653E-02    rms(broyden)= 0.10653E-02
  rms(prec ) = 0.23968E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0845
  1.0845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56350914
  -Hartree energ DENC   =       -15.72394578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86394799
  PAW double counting   =       904.38637022     -869.44566756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.48803196
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22659356 eV

  energy without entropy =      -10.22659356  energy(sigma->0) =      -10.22659356


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




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


    POTLOK:  cpu time      0.0061: real time      0.0061
    SETDIJ:  cpu time      0.0499: real time      0.0500
     EDDAV:  cpu time      0.2221: real time      0.2224
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2782: real time      0.2787

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.3596444E-06  (-0.1885035E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4455291 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56350914
  -Hartree energ DENC   =       -15.72393975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86394598
  PAW double counting   =       904.40246723     -869.46175728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.48801699
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22659320 eV

  energy without entropy =      -10.22659320  energy(sigma->0) =      -10.22659320


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0712       2 -83.0711
 
 
 
 E-fermi :   6.2422     XC(G=0):  -9.3431     alpha+bet :-11.9845

 val. band max:        5.9442505670   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6273809712   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6831304042
 Fermi energy:         6.2421718806

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0426      2.00000
      2       5.9333      2.00000
      3       5.9375      2.00000
      4       5.9443      2.00000
      5       8.4556      0.00000
      6       8.4595      0.00000
      7       8.4619      0.00000
      8       9.3253      0.00000
      9      13.6037      0.00000
     10      13.6037      0.00000
     11      13.9020      0.00000
     12      17.1272      0.00000
     13      17.1318      0.00000
     14      17.1345      0.00000
     15      21.3609      0.00000
     16      29.0441      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6624      2.00000
      2       0.5874      2.00000
      3       4.9254      2.00000
      4       4.9325      2.00000
      5       7.6884      0.00000
      6       9.3951      0.00000
      7       9.4032      0.00000
      8      13.7927      0.00000
      9      13.8764      0.00000
     10      13.8797      0.00000
     11      15.0613      0.00000
     12      19.5652      0.00000
     13      20.5203      0.00000
     14      20.5221      0.00000
     15      22.7611      0.00000
     16      23.5635      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6629      2.00000
      2       0.5901      2.00000
      3       4.9262      2.00000
      4       4.9296      2.00000
      5       7.6873      0.00000
      6       9.3959      0.00000
      7       9.3997      0.00000
      8      13.7920      0.00000
      9      13.8795      0.00000
     10      13.8811      0.00000
     11      15.0628      0.00000
     12      19.5635      0.00000
     13      20.5210      0.00000
     14      20.5220      0.00000
     15      22.7604      0.00000
     16      23.5652      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6618      2.00000
      2       0.5848      2.00000
      3       4.9273      2.00000
      4       4.9326      2.00000
      5       7.6895      0.00000
      6       9.3976      0.00000
      7       9.4037      0.00000
      8      13.7933      0.00000
      9      13.8746      0.00000
     10      13.8769      0.00000
     11      15.0597      0.00000
     12      19.5670      0.00000
     13      20.5202      0.00000
     14      20.5215      0.00000
     15      22.7615      0.00000
     16      23.5609      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6621      2.00000
      2       0.5860      2.00000
      3       4.9261      2.00000
      4       4.9329      2.00000
      5       7.6890      0.00000
      6       9.3961      0.00000
      7       9.4038      0.00000
      8      13.7930      0.00000
      9      13.8753      0.00000
     10      13.8784      0.00000
     11      15.0605      0.00000
     12      19.5661      0.00000
     13      20.5202      0.00000
     14      20.5219      0.00000
     15      22.7613      0.00000
     16      23.5617      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1342      2.00000
      2       0.9247      2.00000
      3       3.4986      2.00000
      4       3.5022      2.00000
      5       6.6274      0.00000
      6       7.8852      0.00000
      7      13.1852      0.00000
      8      13.1852      0.00000
      9      15.7515      0.00000
     10      15.7953      0.00000
     11      19.0476      0.00000
     12      19.3863      0.00000
     13      19.3910      0.00000
     14      21.0460      0.00000
     15      22.0730      0.00000
     16      22.3221      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1342      2.00000
      2       0.9247      2.00000
      3       3.5000      2.00000
      4       3.5008      2.00000
      5       6.6274      0.00000
      6       7.8852      0.00000
      7      13.1852      0.00000
      8      13.1852      0.00000
      9      15.7516      0.00000
     10      15.7954      0.00000
     11      19.0476      0.00000
     12      19.3881      0.00000
     13      19.3892      0.00000
     14      21.0460      0.00000
     15      22.0730      0.00000
     16      22.3221      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1342      2.00000
      2       0.9247      2.00000
      3       3.4993      2.00000
      4       3.5014      2.00000
      5       6.6274      0.00000
      6       7.8852      0.00000
      7      13.1852      0.00000
      8      13.1852      0.00000
      9      15.7515      0.00000
     10      15.7954      0.00000
     11      19.0476      0.00000
     12      19.3873      0.00000
     13      19.3900      0.00000
     14      21.0460      0.00000
     15      22.0730      0.00000
     16      22.3221      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7703      2.00000
      2      -0.8383      2.00000
      3       1.4937      2.00000
      4       3.8068      2.00000
      5       7.4628      0.00000
      6      11.7203      0.00000
      7      12.3822      0.00000
      8      13.0033      0.00000
      9      13.3617      0.00000
     10      13.5614      0.00000
     11      20.2896      0.00000
     12      20.8594      0.00000
     13      21.6183      0.00000
     14      21.6809      0.00000
     15      22.5442      0.00000
     16      23.5150      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7689      2.00000
      2      -0.8407      2.00000
      3       1.4931      2.00000
      4       3.8085      2.00000
      5       7.4647      0.00000
      6      11.7180      0.00000
      7      12.3802      0.00000
      8      13.0051      0.00000
      9      13.3606      0.00000
     10      13.5626      0.00000
     11      20.2921      0.00000
     12      20.8579      0.00000
     13      21.6203      0.00000
     14      21.6792      0.00000
     15      22.5426      0.00000
     16      23.5105      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7675      2.00000
      2      -0.8432      2.00000
      3       1.4926      2.00000
      4       3.8101      2.00000
      5       7.4667      0.00000
      6      11.7158      0.00000
      7      12.3782      0.00000
      8      13.0070      0.00000
      9      13.3597      0.00000
     10      13.5636      0.00000
     11      20.2946      0.00000
     12      20.8564      0.00000
     13      21.6222      0.00000
     14      21.6776      0.00000
     15      22.5411      0.00000
     16      23.5062      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7667      2.00000
      2      -0.8445      2.00000
      3       1.4923      2.00000
      4       3.8110      2.00000
      5       7.4678      0.00000
      6      11.7147      0.00000
      7      12.3771      0.00000
      8      13.0080      0.00000
      9      13.3591      0.00000
     10      13.5642      0.00000
     11      20.2959      0.00000
     12      20.8556      0.00000
     13      21.6233      0.00000
     14      21.6767      0.00000
     15      22.5403      0.00000
     16      23.5039      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7695      2.00000
      2      -0.8396      2.00000
      3       1.4934      2.00000
      4       3.8077      2.00000
      5       7.4638      0.00000
      6      11.7191      0.00000
      7      12.3811      0.00000
      8      13.0043      0.00000
      9      13.3611      0.00000
     10      13.5620      0.00000
     11      20.2910      0.00000
     12      20.8586      0.00000
     13      21.6194      0.00000
     14      21.6800      0.00000
     15      22.5433      0.00000
     16      23.5126      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7681      2.00000
      2      -0.8420      2.00000
      3       1.4929      2.00000
      4       3.8094      2.00000
      5       7.4658      0.00000
      6      11.7168      0.00000
      7      12.3791      0.00000
      8      13.0061      0.00000
      9      13.3602      0.00000
     10      13.5631      0.00000
     11      20.2934      0.00000
     12      20.8571      0.00000
     13      21.6213      0.00000
     14      21.6785      0.00000
     15      22.5418      0.00000
     16      23.5083      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 18.398  25.668  -0.000   0.000   0.000  -0.000   0.000   0.000
 25.668  35.816  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.177   0.000   0.000   7.784   0.000   0.000
  0.000   0.000   0.000   4.177  -0.000   0.000   7.784  -0.000
  0.000   0.000   0.000  -0.000   4.177   0.000  -0.000   7.784
 -0.000  -0.000   7.784   0.000   0.000  14.516   0.000   0.000
  0.000   0.000   0.000   7.784  -0.000   0.000  14.516  -0.000
  0.000   0.000   0.000  -0.000   7.784   0.000  -0.000  14.516
 total augmentation occupancy for first ion, spin component:            1
  5.834  -2.224  -0.001   0.002   0.000   0.000  -0.001  -0.000
 -2.224   0.918   0.001  -0.001  -0.000  -0.000   0.000   0.000
 -0.001   0.001   3.060   0.000   0.002  -0.682  -0.000  -0.001
  0.002  -0.001   0.000   3.060  -0.001  -0.000  -0.682   0.000
  0.000  -0.000   0.002  -0.001   3.060  -0.001   0.000  -0.682
  0.000  -0.000  -0.682  -0.000  -0.001   0.162   0.000   0.000
 -0.001   0.000  -0.000  -0.682   0.000   0.000   0.162  -0.000
 -0.000   0.000  -0.001   0.000  -0.682   0.000  -0.000   0.162


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


    CHARGE:  cpu time      0.0289: real time      0.0289
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0565: real time      0.0566
    STRESS:  cpu time      0.1465: real time      0.1468
    FORCOR:  cpu time      0.0043: real time      0.0043
    FORHAR:  cpu time      0.0009: real time      0.0009
    MIXING:  cpu time      0.0037: real time      0.0037
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.36415     3.36415     3.36415
  Ewald     -76.18784   -76.18786   -76.18791     0.07691     0.01525    -0.04408
  Hartree     5.24131     5.24131     5.24131     0.00850     0.00169    -0.00487
  E(xc)     -25.50355   -25.50355   -25.50355    -0.00067    -0.00015     0.00039
  Local     -29.66972   -29.66970   -29.66965    -0.08035    -0.01638     0.04623
  n-local    77.10803    77.10803    77.10801     0.01579     0.00362    -0.00922
  augment   -11.31541   -11.31541   -11.31541    -0.00077    -0.00012     0.00042
  Kinetic    57.95953    57.95953    57.95953    -0.01001    -0.00196     0.00573
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.99650     0.99650     0.99648     0.00939     0.00195    -0.00541
  in kB      39.88866    39.88845    39.88790     0.37602     0.07787    -0.21656
  external pressure =       39.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :       40.03
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.459E-02 -.136E-01 0.238E-01   -.464E-02 0.135E-01 -.236E-01   -.315E-02 0.834E-02 -.144E-01   0.269E-03 0.585E-04 -.315E-03
   -.540E-02 0.134E-01 -.228E-01   0.464E-02 -.135E-01 0.236E-01   0.307E-02 -.838E-02 0.144E-01   0.471E-03 0.985E-04 -.566E-03
 -----------------------------------------------------------------------------------------------
   -.805E-03 -.145E-03 0.977E-03   0.235E-15 -.184E-15 -.718E-15   -.735E-04 -.370E-04 0.713E-04   0.740E-03 0.157E-03 -.881E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.002855      0.008352     -0.014595
      1.35731      1.35806      1.35652         0.002855     -0.008352      0.014595
 -----------------------------------------------------------------------------------
    total drift:                               -0.000138     -0.000025      0.000167


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22659320 eV

  energy  without entropy=      -10.22659320  energy(sigma->0) =      -10.22659320
 d Force = 0.1242794E-03[ 0.358E-04, 0.213E-03]  d Energy = 0.1241843E-03 0.950E-07
 d Force = 0.2014479E-03[ 0.578E-04, 0.345E-03]  d Ewald  = 0.2013435E-03 0.104E-06
 


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


    POTLOK:  cpu time      0.0566: real time      0.0567


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


 stress matrix after NEB project (eV)
      0.99650      0.00939     -0.00541
      0.00939      0.99650      0.00195
     -0.00541      0.00195      0.99648
  FORCES: max atom, RMS     0.017057    0.012061
  FORCE total and by dimension    0.017057    0.014595
  Stress total and by dimension    1.726049    0.996502
 OPT: skip step - force has converged


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time      1.3073: real time      1.3126
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    49803. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        828. kBytes
   fftplans                                :       6192. kBytes
   grid                                    :       9520. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       3257. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       16.071
                            User time (sec):       14.648
                          System time (sec):        1.423
                         Elapsed time (sec):       16.521
  
                   Maximum memory used (kb):     1571472.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       350212
                          Major page faults:           51
                 Voluntary context switches:         4117
