 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.11.14  01:20:12
 running    4 mpi-ranks, on    1 nodes
 each image running on    4 cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


 INCAR:
   SYSTEM = Si2 isotropic strain-path SSNEB teaching case
   ENCUT = 400
   PREC = Accurate
   EDIFF = 1e-6
   EDIFFG = -1e-12
   ISPIN = 1
   ISYM = 0
   ISMEAR = 0
   SIGMA = 0.05
   NELM = 120
   ALGO = Normal
   LREAL = .FALSE.
   LASPH = .TRUE.
   NCORE = 1
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   IBRION = 3
   POTIM = 0
   NSW = 60
   ISIF = 3
   ICHAIN = 0
   IMAGES = 1
   IOPT = 7
   LNEBCELL = .TRUE.
   LCLIMB = .FALSE.
   SPRING = -5
   TIMESTEP = 0.1
   MAXMOVE = 0.05
   EFIRST = -9.9869071
   ELAST = -10.21809569

 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=    0.0012 (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 FIRE optimizer
 OPT: FIRE, Init
 OPT: FIRE, MAXMOVE       0.05000
 OPT: FIRE, TIMESTEP      0.10000
 OPT: FIRE, FTIMEMAX      1.00000
 OPT: FIRE, FTIMEINC      1.10000
 OPT: FIRE, FTIMEDEC      0.50000
 OPT: FIRE, FALPHADEC     0.99000
 OPT: FIRE, FALPHA        0.10000
 OPT: FIRE, FNMIN         5
 
 CHAIN: Read ICHAIN            0
 CHAIN: Running the NEB
 NEB:          SPRING     -5.000000
 NEB:          LCLIMB      F
 NEB:     LTANGENTOLD      F
 NEB:           LDNEB      F
 NEB:        LDNEBORG      F
 NEB:        LNEBCELL      T
 NEB:          EFIRST     -9.986907
 NEB:           ELAST    -10.218096
 
 POSCAR: Si
  positions in direct lattice
  No initial velocities read in
 
 POSCAR: Si
  positions in direct lattice
  No initial velocities read in
 
 POSCAR: Si
  positions in direct lattice
  No initial velocities read in
 
 POSCAR: Si
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.29   2 2.29   2 2.29   2 2.29
   2  0.250  0.250  0.250-   1 2.29   1 2.29   1 2.29   1 2.29
 

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 :      37.2193

  direct lattice vectors                    reciprocal lattice vectors
     3.747665940  0.000000000  0.000000000     0.266832748 -0.154055959 -0.108934013
     1.873832970  3.245573909  0.000000000    -0.000000000  0.308111917 -0.108934013
     1.873832970  1.081857970  3.059956427    -0.000000000  0.000000000  0.326802039

  length of vectors
     3.747665940  3.747665940  3.747665940     0.326802039  0.326802039  0.326802039

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.250000000  0.250000000  0.250000000

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

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

 
 
 KPOINTS: Gamma 3x3x3                             

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)
     0.088944249 -0.051351986 -0.036311338     0.333333333 -0.000000000 -0.000000000
    -0.000000000  0.102703972 -0.036311338    -0.000000000  0.333333333 -0.000000000
    -0.000000000  0.000000000  0.108934013     0.000000000  0.000000000  0.333333333

  Length of vectors
     0.108934013  0.108934013  0.108934013

  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
  0.088944 -0.051352 -0.036311      2.000000
 -0.000000  0.102704 -0.036311      2.000000
  0.000000 -0.000000  0.108934      2.000000
  0.088944  0.051352  0.036311      2.000000
  0.088944  0.051352 -0.072623      2.000000
  0.000000  0.102704  0.072623      2.000000
  0.088944 -0.051352  0.072623      2.000000
 -0.088944  0.154056  0.000000      2.000000
  0.000000 -0.102704  0.145245      2.000000
  0.088944 -0.051352 -0.145245      2.000000
  0.088944  0.051352 -0.181557      2.000000
 -0.088944  0.154056 -0.108934      2.000000
  0.088944 -0.154056 -0.108934      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     14   k-points in BZ     NKDIM =     14   number of bands    NBANDS=      8
   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 =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12616
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  10.65, 10.65, 10.65 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  21.29, 21.29, 21.29 a.u.

 SYSTEM =  Si2 isotropic strain-path SSNEB teaching
 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  =  400.0 eV  29.40 Ry    5.42 a.u.   6.11  6.11  6.11*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    120;   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 = -.1E-11   stopping-criterion for IOM
   NSW    =     60    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     60    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   =      3    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=  -0.321E-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 =  0.31E-14  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      18.61       125.58
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.980654  1.853167 13.084471  0.961681
  Thomas-Fermi vector in A             =   2.111600
 
 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)
 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            4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      400.00
  volume of cell :       37.22
      direct lattice vectors                 reciprocal lattice vectors
     3.747665940  0.000000000  0.000000000     0.266832748 -0.154055959 -0.108934013
     1.873832970  3.245573909  0.000000000    -0.000000000  0.308111917 -0.108934013
     1.873832970  1.081857970  3.059956427    -0.000000000  0.000000000  0.326802039

  length of vectors
     3.747665940  3.747665940  3.747665940     0.326802039  0.326802039  0.326802039


 
 k-points in units of 2pi/SCALE and weight: Gamma 3x3x3                             
   0.00000000  0.00000000  0.00000000       0.037
   0.08894425 -0.05135199 -0.03631134       0.074
  -0.00000000  0.10270397 -0.03631134       0.074
   0.00000000 -0.00000000  0.10893401       0.074
   0.08894425  0.05135199  0.03631134       0.074
   0.08894425  0.05135199 -0.07262268       0.074
   0.00000000  0.10270397  0.07262268       0.074
   0.08894425 -0.05135199  0.07262268       0.074
  -0.08894425  0.15405596  0.00000000       0.074
   0.00000000 -0.10270397  0.14524535       0.074
   0.08894425 -0.05135199 -0.14524535       0.074
   0.08894425  0.05135199 -0.18155669       0.074
  -0.08894425  0.15405596 -0.10893401       0.074
   0.08894425 -0.15405596 -0.10893401       0.074
 
 k-points in reciprocal lattice and weights: Gamma 3x3x3                             
   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
   0.25000000  0.25000000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.87383297  1.08185797  0.76498911
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:     645
 k-point     2 :   0.3333 0.0000-0.0000  plane waves:     664
 k-point     3 :  -0.0000 0.3333 0.0000  plane waves:     664
 k-point     4 :   0.0000-0.0000 0.3333  plane waves:     664
 k-point     5 :   0.3333 0.3333 0.3333  plane waves:     664
 k-point     6 :   0.3333 0.3333 0.0000  plane waves:     680
 k-point     7 :   0.0000 0.3333 0.3333  plane waves:     680
 k-point     8 :   0.3333 0.0000 0.3333  plane waves:     680
 k-point     9 :  -0.3333 0.3333 0.0000  plane waves:     680
 k-point    10 :   0.0000-0.3333 0.3333  plane waves:     680
 k-point    11 :   0.3333 0.0000-0.3333  plane waves:     680
 k-point    12 :   0.3333 0.3333-0.3333  plane waves:     680
 k-point    13 :  -0.3333 0.3333-0.3333  plane waves:     680
 k-point    14 :   0.3333-0.3333-0.3333  plane waves:     680

 maximum and minimum number of plane-waves per node :       680      645

 maximum number of plane-waves:       680
 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    33898. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        631. kBytes
   fftplans                                :       1024. kBytes
   grid                                    :       1926. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :        311. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  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         3009 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.531
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0010: real time      0.0010


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




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


    POTLOK:  cpu time      0.0179: real time      0.0180
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0394: real time      0.0394
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.0989: real time      0.0989

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.5229749E+01  (-0.3000985E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.61781936
  Ewald energy   TEWEN  =      -234.16980007
  -Hartree energ DENC   =        -9.93748042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.30963091
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00269993
  eigenvalues    EBANDS =        22.71348447
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         5.22974861 eV

  energy without entropy =        5.23244854  energy(sigma->0) =        5.23109858


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




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


     EDDAV:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0557: real time      0.0558

 eigenvalue-minimisations  :   344
 total energy-change (2. order) :-0.1542044E+02  (-0.1430518E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.61781936
  Ewald energy   TEWEN  =      -234.16980007
  -Hartree energ DENC   =        -9.93748042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.30963091
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.29034277
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.19069316 eV

  energy without entropy =      -10.19069316  energy(sigma->0) =      -10.19069316


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




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


     EDDAV:  cpu time      0.0461: real time      0.0462
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0463: real time      0.0463

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1893748E+00  (-0.1893748E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.61781936
  Ewald energy   TEWEN  =      -234.16980007
  -Hartree energ DENC   =        -9.93748042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.30963091
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.10096802
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.38006791 eV

  energy without entropy =      -10.38006791  energy(sigma->0) =      -10.38006791


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




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


     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0619: real time      0.0620

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.8145095E-03  (-0.8145095E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.61781936
  Ewald energy   TEWEN  =      -234.16980007
  -Hartree energ DENC   =        -9.93748042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.30963091
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.10015351
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.38088242 eV

  energy without entropy =      -10.38088242  energy(sigma->0) =      -10.38088242


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




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


     EDDAV:  cpu time      0.0453: real time      0.0454
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.0495: real time      0.0496

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1314766E-06  (-0.1314757E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4662630 magnetization 

 Broyden mixing:
  rms(total) = 0.56045E+00    rms(broyden)= 0.56045E+00
  rms(prec ) = 0.11537E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.61781936
  Ewald energy   TEWEN  =      -234.16980007
  -Hartree energ DENC   =        -9.93748042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.30963091
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.10015338
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.38088255 eV

  energy without entropy =      -10.38088255  energy(sigma->0) =      -10.38088255


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




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


    POTLOK:  cpu time      0.0150: real time      0.0150
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0408: real time      0.0408
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.1006: real time      0.1007

 eigenvalue-minimisations  :   248
 total energy-change (2. order) : 0.2102203E+00  (-0.1387708E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4577319 magnetization 

 Broyden mixing:
  rms(total) = 0.34857E+00    rms(broyden)= 0.34857E+00
  rms(prec ) = 0.68412E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6223
  2.6223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.61781936
  Ewald energy   TEWEN  =      -234.16980007
  -Hartree energ DENC   =       -11.81018231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.02079280
  PAW double counting   =       417.66414858     -382.63204278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.04869535
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.17066221 eV

  energy without entropy =      -10.17066221  energy(sigma->0) =      -10.17066221


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




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


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0393: real time      0.0393
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.0994: real time      0.0995

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.8974748E-01  (-0.2566947E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4471598 magnetization 

 Broyden mixing:
  rms(total) = 0.32601E-01    rms(broyden)= 0.32601E-01
  rms(prec ) = 0.58114E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1505
  1.9845  2.3166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.61781936
  Ewald energy   TEWEN  =      -234.16980007
  -Hartree energ DENC   =       -14.90029257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.53634590
  PAW double counting   =      1032.78968805     -997.96157189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.94809583
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.08091474 eV

  energy without entropy =      -10.08091474  energy(sigma->0) =      -10.08091474


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




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


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.0967: real time      0.0967

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2289567E-02  (-0.6880023E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4485337 magnetization 

 Broyden mixing:
  rms(total) = 0.72083E-02    rms(broyden)= 0.72082E-02
  rms(prec ) = 0.14847E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1813
  2.7485  1.8977  1.8977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.61781936
  Ewald energy   TEWEN  =      -234.16980007
  -Hartree energ DENC   =       -14.82358335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.53333441
  PAW double counting   =      1074.03299181    -1039.16968114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.83089103
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.08320430 eV

  energy without entropy =      -10.08320430  energy(sigma->0) =      -10.08320430


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




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


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0652: real time      0.0652
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0029: real time      0.0029
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1251

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3414460E-03  (-0.3072025E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4486548 magnetization 

 Broyden mixing:
  rms(total) = 0.66019E-02    rms(broyden)= 0.66019E-02
  rms(prec ) = 0.79460E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2492
  3.3329  0.9427  2.3606  2.3606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.61781936
  Ewald energy   TEWEN  =      -234.16980007
  -Hartree energ DENC   =       -14.87360757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.52394877
  PAW double counting   =      1079.78294037    -1044.91763306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.86919154
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.08354575 eV

  energy without entropy =      -10.08354575  energy(sigma->0) =      -10.08354575


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




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


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.0966: real time      0.0967

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.5596222E-04  (-0.8922665E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4486496 magnetization 

 Broyden mixing:
  rms(total) = 0.19007E-02    rms(broyden)= 0.19007E-02
  rms(prec ) = 0.19404E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8998
  3.0176  2.4249  2.1980  0.9293  0.9293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.61781936
  Ewald energy   TEWEN  =      -234.16980007
  -Hartree energ DENC   =       -14.88599830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.52296949
  PAW double counting   =      1063.99045622    -1029.12473715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.88013525
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.08360171 eV

  energy without entropy =      -10.08360171  energy(sigma->0) =      -10.08360171


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




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


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0648: real time      0.0648
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1207: real time      0.1207

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.5813453E-06  (-0.1070374E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4486496 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.61781936
  Ewald energy   TEWEN  =      -234.16980007
  -Hartree energ DENC   =       -14.88371898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.52313229
  PAW double counting   =      1066.48468702    -1031.61859968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.87765105
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.08360113 eV

  energy without entropy =      -10.08360113  energy(sigma->0) =      -10.08360113


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.2218       2 -82.2218
 
 
 
 E-fermi :   6.9659     XC(G=0):  -9.6325     alpha+bet :-12.8882

 val. band max:        6.7041189954   @ k =   0.0000   0.0000   0.0000
 cond. band min:       7.2741923835   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.5700733881
 Fermi energy:         6.9659411702

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7976      2.00000
      2       6.7041      2.00000
      3       6.7041      2.00000
      4       6.7041      2.00000
      5       9.2474      0.00000
      6       9.2474      0.00000
      7       9.2474      0.00000
      8      10.9492      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.3213      2.00000
      2       1.1187      2.00000
      3       5.6364      2.00000
      4       5.6364      2.00000
      5       8.7045      0.00000
      6      10.1657      0.00000
      7      10.1657      0.00000
      8      14.7480      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3213      2.00000
      2       1.1187      2.00000
      3       5.6364      2.00000
      4       5.6364      2.00000
      5       8.7045      0.00000
      6      10.1657      0.00000
      7      10.1657      0.00000
      8      14.7472      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.3213      2.00000
      2       1.1187      2.00000
      3       5.6364      2.00000
      4       5.6364      2.00000
      5       8.7045      0.00000
      6      10.1657      0.00000
      7      10.1657      0.00000
      8      14.7472      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.3213      2.00000
      2       1.1187      2.00000
      3       5.6364      2.00000
      4       5.6364      2.00000
      5       8.7045      0.00000
      6      10.1656      0.00000
      7      10.1657      0.00000
      8      14.7475      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7657      2.00000
      2       1.6206      2.00000
      3       4.0921      2.00000
      4       4.0921      2.00000
      5       7.2742      0.00000
      6       8.5193      0.00000
      7      14.2678      0.00000
      8      14.2678      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.7657      2.00000
      2       1.6206      2.00000
      3       4.0921      2.00000
      4       4.0921      2.00000
      5       7.2742      0.00000
      6       8.5193      0.00000
      7      14.2678      0.00000
      8      14.2678      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -3.7657      2.00000
      2       1.6206      2.00000
      3       4.0921      2.00000
      4       4.0921      2.00000
      5       7.2742      0.00000
      6       8.5193      0.00000
      7      14.2678      0.00000
      8      14.2678      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.2784      2.00000
      2      -0.2768      2.00000
      3       1.8965      2.00000
      4       4.4284      2.00000
      5       8.1415      0.00000
      6      12.5440      0.00000
      7      13.3873      0.00000
      8      14.1594      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.2784      2.00000
      2      -0.2768      2.00000
      3       1.8965      2.00000
      4       4.4284      2.00000
      5       8.1415      0.00000
      6      12.5441      0.00000
      7      13.3873      0.00000
      8      14.1594      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.2784      2.00000
      2      -0.2768      2.00000
      3       1.8965      2.00000
      4       4.4284      2.00000
      5       8.1415      0.00000
      6      12.5440      0.00000
      7      13.3873      0.00000
      8      14.1594      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.2784      2.00000
      2      -0.2768      2.00000
      3       1.8965      2.00000
      4       4.4284      2.00000
      5       8.1415      0.00000
      6      12.5441      0.00000
      7      13.3873      0.00000
      8      14.1594      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.2784      2.00000
      2      -0.2768      2.00000
      3       1.8965      2.00000
      4       4.4284      2.00000
      5       8.1415      0.00000
      6      12.5441      0.00000
      7      13.3873      0.00000
      8      14.1594      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.2784      2.00000
      2      -0.2768      2.00000
      3       1.8965      2.00000
      4       4.4284      2.00000
      5       8.1415      0.00000
      6      12.5440      0.00000
      7      13.3873      0.00000
      8      14.1594      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
 18.314  25.550   0.000   0.000  -0.000   0.000   0.000  -0.000
 25.550  35.649   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   4.170  -0.000  -0.000   7.769  -0.000  -0.000
  0.000   0.000  -0.000   4.170  -0.000  -0.000   7.769  -0.000
 -0.000  -0.000  -0.000  -0.000   4.170  -0.000  -0.000   7.769
  0.000   0.000   7.769  -0.000  -0.000  14.485  -0.000  -0.000
  0.000   0.000  -0.000   7.769  -0.000  -0.000  14.485  -0.000
 -0.000  -0.000  -0.000  -0.000   7.769  -0.000  -0.000  14.485
 total augmentation occupancy for first ion, spin component:           1
  6.521  -2.609  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -2.609   1.111   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   3.363  -0.000  -0.000  -0.773   0.000   0.000
  0.000  -0.000  -0.000   3.363  -0.000   0.000  -0.773   0.000
 -0.000   0.000  -0.000  -0.000   3.363   0.000   0.000  -0.773
 -0.000   0.000  -0.773   0.000   0.000   0.190  -0.000  -0.000
 -0.000   0.000   0.000  -0.773   0.000  -0.000   0.190  -0.000
  0.000  -0.000   0.000   0.000  -0.773  -0.000  -0.000   0.190


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


    CHARGE:  cpu time      0.0028: real time      0.0029
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0041: real time      0.0041
    STRESS:  cpu time      0.0385: real time      0.0385
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0009: real time      0.0009
    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     3.61782     3.61782     3.61782
  Ewald     -78.05664   -78.05664   -78.05664    -0.00000     0.00000    -0.00000
  Hartree     4.96135     4.96134     4.96132    -0.00002     0.00000    -0.00002
  E(xc)     -25.95128   -25.95128   -25.95128     0.00000     0.00000     0.00000
  Local     -28.75539   -28.75540   -28.75531     0.00012     0.00000     0.00008
  n-local    78.74189    78.74191    78.74189    -0.00003    -0.00000    -0.00002
  augment   -11.36620   -11.36619   -11.36619    -0.00001    -0.00000    -0.00001
  Kinetic    59.78208    59.78210    59.78214     0.00004    -0.00000     0.00003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.97364     2.97366     2.97375     0.00010    -0.00001     0.00007
  in kB     128.00619   128.00710   128.01113     0.00414    -0.00032     0.00298
  external pressure =      128.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       37.22
      direct lattice vectors                 reciprocal lattice vectors
     3.747665940  0.000000000  0.000000000     0.266832748 -0.154055959 -0.108934013
     1.873832970  3.245573909  0.000000000    -0.000000000  0.308111917 -0.108934013
     1.873832970  1.081857970  3.059956427    -0.000000000  0.000000000  0.326802039

  length of vectors
     3.747665940  3.747665940  3.747665940     0.326802039  0.326802039  0.326802039


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.188E-03 0.505E-04 0.165E-03   0.876E-14 0.778E-14 0.822E-14   0.115E-03 -.488E-04 -.118E-03   0.713E-04 -.492E-05 -.469E-04
   0.146E-03 -.135E-03 -.119E-03   -.876E-14 -.783E-14 -.842E-14   -.916E-04 0.977E-04 0.837E-04   -.558E-04 0.350E-04 0.376E-04
 -----------------------------------------------------------------------------------------------
   -.422E-04 -.842E-04 0.453E-04   -.683E-17 -.483E-16 -.203E-15   0.232E-04 0.489E-04 -.340E-04   0.155E-04 0.301E-04 -.933E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000001     -0.000001
      1.87383      1.08186      0.76499         0.000001      0.000001      0.000001
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000005      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.08360113 eV

  energy  without entropy=      -10.08360113  energy(sigma->0) =      -10.08360113
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -3.535533905932731E-002  2.000000000000000E-016  0.000000000000000E+000
 -1.767766952966365E-002 -3.061862178478991E-002  1.000000000000000E-016
 -1.767766952966365E-002 -1.020620726159671E-002 -2.886751345948113E-002
 NEBCELL: dcell_next:
  0.212132034355964       1.000000000000000E-016  0.000000000000000E+000
  0.106066017177982       0.183711730708739       1.000000000000000E-016
  0.106066017177982       6.123724356957938E-002  0.173205080756888     
 NEBCELL: havg_prev:
   3.72998827075904       6.999999999999999E-016  3.000000000000000E-016
   1.86499413537952        3.23026459829532       5.000000000000000E-017
   1.86499413537952        1.07675486609844        3.04552266997528     
 NEBCELL: havg_next:
   3.85373195746668       6.500000000000000E-016  3.000000000000000E-016
   1.92686597873334        3.33742977454208       5.000000000000000E-017
   1.92686597873334        1.11247659151403        3.14655896708346     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEBCELL: average strain previous image
     -0.00948      0.00000      0.00000
      0.00000     -0.00948      0.00000
     -0.00000     -0.00000     -0.00948
 NEBCELL: average strain next image
      0.05509      0.00000     -0.00000
     -0.00000      0.05509      0.00000
      0.00000     -0.00000      0.05509
 NEBCELL: distance previous image
     -0.03640      0.00000      0.00000
      0.00000     -0.03640      0.00000
     -0.00000     -0.00000     -0.03640
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.21154      0.00000     -0.00000
     -0.00000      0.21154      0.00000
      0.00000     -0.00000      0.21154
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
 NEB: only prev energy greater
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
     -0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
 NEBCELL: force perp
     -0.00002      0.00000      0.00000
      0.00003     -0.00000      0.00000
      0.00002      0.00001      0.00002
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
      0.87570     -0.00000     -0.00000
     -0.00000      0.87570     -0.00000
      0.00000      0.00000      0.87570
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
 NEBCELL: force vector
      0.87568     -0.00000     -0.00000
      0.00003      0.87570     -0.00000
      0.00002      0.00001      0.87572
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
      0.87568     -0.00000     -0.00000
      0.00003      0.87570     -0.00000
      0.00002      0.00001      0.87572

 NEB: Tangent
 ----------------------------------------------
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000002    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000   90.000000
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
     -0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     1.516751    0.000043    0.000000
 NEBCELL: distance to prev, next image, angle between     0.063045    0.366396  179.999999
 NEBCELL: projections on tangent (spring, REAL)     1.516751    1.341294

 stress matrix after NEB project (eV)
      0.87568     -0.00000     -0.00000
      0.00003      0.87570     -0.00000
      0.00002      0.00001      0.87572
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000002    0.000001
  Stress total and by dimension    1.516751    0.875717
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.10000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0022: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      1.1248: real time      1.1265


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




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


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0374: real time      0.0374
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0969: real time      0.0969

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1987768E-01  (-0.9376778E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4488632 magnetization 

 Broyden mixing:
  rms(total) = 0.98997E-02    rms(broyden)= 0.98996E-02
  rms(prec ) = 0.23992E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.59318120
  Ewald energy   TEWEN  =      -233.63700588
  -Hartree energ DENC   =       -14.85036936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.55737489
  PAW double counting   =      1066.95953938    -1032.09337932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.35043702
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.10347940 eV

  energy without entropy =      -10.10347940  energy(sigma->0) =      -10.10347940


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




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


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0470: real time      0.0470
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1067: real time      0.1068

 eigenvalue-minimisations  :   288
 total energy-change (2. order) : 0.1608897E-03  (-0.1228367E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4486802 magnetization 

 Broyden mixing:
  rms(total) = 0.60926E-02    rms(broyden)= 0.60926E-02
  rms(prec ) = 0.14000E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5598
  2.5598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.59318120
  Ewald energy   TEWEN  =      -233.63700588
  -Hartree energ DENC   =       -14.89842790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.55600849
  PAW double counting   =      1058.79259891    -1023.92426087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.39511208
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.10331851 eV

  energy without entropy =      -10.10331851  energy(sigma->0) =      -10.10331851


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




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


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0965: real time      0.0965

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.8972809E-04  (-0.1639573E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4482984 magnetization 

 Broyden mixing:
  rms(total) = 0.20268E-02    rms(broyden)= 0.20268E-02
  rms(prec ) = 0.22285E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3768
  2.2744  0.4791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.59318120
  Ewald energy   TEWEN  =      -233.63700588
  -Hartree energ DENC   =       -14.96323919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.55489994
  PAW double counting   =      1046.39281639    -1011.52051603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.45494222
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.10322878 eV

  energy without entropy =      -10.10322878  energy(sigma->0) =      -10.10322878


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




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


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0582: real time      0.0583
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1142: real time      0.1143

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.8217398E-07  (-0.2039403E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4482984 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.59318120
  Ewald energy   TEWEN  =      -233.63700588
  -Hartree energ DENC   =       -14.96184964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.55507595
  PAW double counting   =      1047.34551424    -1012.47299005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.45350493
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.10322870 eV

  energy without entropy =      -10.10322870  energy(sigma->0) =      -10.10322870


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.3032       2 -82.3032
 
 
 
 E-fermi :   6.9045     XC(G=0):  -9.6053     alpha+bet :-12.8005

 val. band max:        6.6301037311   @ k =   0.0000   0.0000   0.0000
 cond. band min:       7.2117688112   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.5816650801
 Fermi energy:         6.9044879518

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8214      2.00000
      2       6.6301      2.00000
      3       6.6301      2.00000
      4       6.6301      2.00000
      5       9.1717      0.00000
      6       9.1717      0.00000
      7       9.1717      0.00000
      8      10.7928      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.3542      2.00000
      2       1.0677      2.00000
      3       5.5679      2.00000
      4       5.5679      2.00000
      5       8.6070      0.00000
      6      10.0924      0.00000
      7      10.0924      0.00000
      8      14.6636      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3542      2.00000
      2       1.0677      2.00000
      3       5.5679      2.00000
      4       5.5679      2.00000
      5       8.6070      0.00000
      6      10.0924      0.00000
      7      10.0924      0.00000
      8      14.6632      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.3542      2.00000
      2       1.0677      2.00000
      3       5.5679      2.00000
      4       5.5679      2.00000
      5       8.6070      0.00000
      6      10.0924      0.00000
      7      10.0924      0.00000
      8      14.6632      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.3542      2.00000
      2       1.0677      2.00000
      3       5.5679      2.00000
      4       5.5679      2.00000
      5       8.6070      0.00000
      6      10.0924      0.00000
      7      10.0924      0.00000
      8      14.6634      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8012      2.00000
      2       1.5536      2.00000
      3       4.0348      2.00000
      4       4.0348      2.00000
      5       7.2118      0.00000
      6       8.4589      0.00000
      7      14.1641      0.00000
      8      14.1641      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.8012      2.00000
      2       1.5536      2.00000
      3       4.0348      2.00000
      4       4.0348      2.00000
      5       7.2118      0.00000
      6       8.4589      0.00000
      7      14.1641      0.00000
      8      14.1641      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -3.8012      2.00000
      2       1.5536      2.00000
      3       4.0348      2.00000
      4       4.0348      2.00000
      5       7.2118      0.00000
      6       8.4589      0.00000
      7      14.1641      0.00000
      8      14.1641      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.3258      2.00000
      2      -0.3311      2.00000
      3       1.8574      2.00000
      4       4.3684      2.00000
      5       8.0767      0.00000
      6      12.4648      0.00000
      7      13.2909      0.00000
      8      14.0481      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.3258      2.00000
      2      -0.3311      2.00000
      3       1.8574      2.00000
      4       4.3684      2.00000
      5       8.0767      0.00000
      6      12.4648      0.00000
      7      13.2909      0.00000
      8      14.0481      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.3258      2.00000
      2      -0.3311      2.00000
      3       1.8574      2.00000
      4       4.3684      2.00000
      5       8.0767      0.00000
      6      12.4648      0.00000
      7      13.2909      0.00000
      8      14.0481      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.3258      2.00000
      2      -0.3311      2.00000
      3       1.8574      2.00000
      4       4.3684      2.00000
      5       8.0767      0.00000
      6      12.4648      0.00000
      7      13.2909      0.00000
      8      14.0481      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.3258      2.00000
      2      -0.3311      2.00000
      3       1.8574      2.00000
      4       4.3684      2.00000
      5       8.0767      0.00000
      6      12.4648      0.00000
      7      13.2909      0.00000
      8      14.0481      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.3258      2.00000
      2      -0.3311      2.00000
      3       1.8574      2.00000
      4       4.3684      2.00000
      5       8.0767      0.00000
      6      12.4648      0.00000
      7      13.2909      0.00000
      8      14.0481      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
 18.322  25.561   0.000   0.000   0.000   0.000   0.000   0.000
 25.561  35.666   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.171  -0.000  -0.000   7.771  -0.000  -0.000
  0.000   0.000  -0.000   4.171  -0.000  -0.000   7.771  -0.000
  0.000   0.000  -0.000  -0.000   4.171  -0.000  -0.000   7.771
  0.000   0.000   7.771  -0.000  -0.000  14.489  -0.000  -0.000
  0.000   0.000  -0.000   7.771  -0.000  -0.000  14.489  -0.000
  0.000   0.000  -0.000  -0.000   7.771  -0.000  -0.000  14.489
 total augmentation occupancy for first ion, spin component:           1
  6.445  -2.566   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -2.566   1.089  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   3.333   0.000   0.000  -0.764  -0.000  -0.000
 -0.000  -0.000   0.000   3.333  -0.000  -0.000  -0.764  -0.000
 -0.000   0.000   0.000  -0.000   3.333   0.000   0.000  -0.764
 -0.000   0.000  -0.764  -0.000   0.000   0.187   0.000   0.000
 -0.000   0.000  -0.000  -0.764   0.000   0.000   0.187  -0.000
  0.000  -0.000  -0.000  -0.000  -0.764   0.000  -0.000   0.187


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0041: real time      0.0041
    STRESS:  cpu time      0.0385: real time      0.0385
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0009: real time      0.0009
    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     3.59318     3.59318     3.59318
  Ewald     -77.87903   -77.87903   -77.87904    -0.00001     0.00000    -0.00000
  Hartree     4.98715     4.98714     4.98714     0.00000     0.00000    -0.00000
  E(xc)     -25.90766   -25.90766   -25.90766    -0.00000    -0.00000    -0.00000
  Local     -28.83855   -28.83851   -28.83851     0.00001    -0.00002     0.00001
  n-local    78.57550    78.57548    78.57549     0.00000     0.00000     0.00000
  augment   -11.35999   -11.35998   -11.35998    -0.00001    -0.00000    -0.00001
  Kinetic    59.60382    59.60383    59.60383    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.77441     2.77445     2.77444    -0.00001    -0.00001    -0.00001
  in kB     118.61689   118.61835   118.61815    -0.00040    -0.00052    -0.00027
  external pressure =      118.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       37.47
      direct lattice vectors                 reciprocal lattice vectors
     3.756212056  0.000000000  0.000000000     0.266225651 -0.153705461 -0.108686165
     1.878106240  3.252975231  0.000000000    -0.000000000  0.307410887 -0.108686162
     1.878106242  1.084325143  3.066934622    -0.000000000  0.000000000  0.326058467

  length of vectors
     3.756212056  3.756212308  3.756212460     0.326058504  0.326058484  0.326058467


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.306E-05 0.353E-04 0.230E-04   0.694E-05 -.214E-05 -.691E-05   -.370E-06 -.158E-04 -.124E-04   -.392E-05 -.903E-05 -.372E-05
   0.750E-05 -.209E-04 -.297E-04   -.694E-05 0.214E-05 0.691E-05   -.653E-05 0.622E-05 0.153E-04   0.767E-06 0.493E-05 0.730E-05
 -----------------------------------------------------------------------------------------------
   0.106E-04 0.144E-04 -.663E-05   0.549E-15 -.112E-15 -.175E-15   -.690E-05 -.954E-05 0.289E-05   -.315E-05 -.411E-05 0.357E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000     -0.00000     -0.00000         0.000005      0.000008      0.000000
      1.87811      1.08433      0.76673        -0.000005     -0.000008     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.10322870 eV

  energy  without entropy=      -10.10322870  energy(sigma->0) =      -10.10322870
 d Force =-0.6793272E-13[-0.175E-12, 0.394E-13]  d Energy = 0.1962757E-01-0.196E-01
 d Force = 0.3923969E-13[ 0.785E-13,-0.393E-21]  d Ewald  =-0.5327942E+00 0.533E+00
 


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


    POTLOK:  cpu time      0.0561: real time      0.0561


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


 NEBCELL: dcell_prev:
 -4.390145464700534E-002  2.000000000000000E-016  0.000000000000000E+000
 -2.195093912219370E-002 -3.801994368962847E-002  1.000000000000000E-016
 -2.195094166686440E-002 -1.267338049206024E-002 -3.584570826162947E-002
 NEBCELL: dcell_next:
  0.203585918768286       1.000000000000000E-016  0.000000000000000E+000
  0.101792747585452       0.176310408803900       1.000000000000000E-016
  0.101792745040781       5.877007033911585E-002  0.166226885954739     
 NEBCELL: havg_prev:
   3.73426132855288       6.999999999999999E-016  3.000000000000000E-016
   1.86713077017578        3.23396525924774       5.000000000000000E-017
   1.86713077144812        1.07798845271367        3.04901176737635     
 NEBCELL: havg_next:
   3.85800501526052       6.500000000000000E-016  3.000000000000000E-016
   1.92900261352961        3.34113043549450       5.000000000000000E-017
   1.92900261480194        1.11371017812926        3.15004806448454     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEBCELL: average strain previous image
     -0.01176      0.00000      0.00000
     -0.00000     -0.01176      0.00000
     -0.00000     -0.00000     -0.01176
 NEBCELL: average strain next image
      0.05281      0.00000     -0.00000
     -0.00000      0.05281      0.00000
     -0.00000     -0.00000      0.05281
 NEBCELL: distance previous image
     -0.04515      0.00000      0.00000
     -0.00000     -0.04515      0.00000
     -0.00000     -0.00000     -0.04515
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: distance next image
      0.20278      0.00000     -0.00000
     -0.00000      0.20278      0.00000
     -0.00000     -0.00000      0.20278
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEB: only prev energy greater
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00001      0.00000      0.00000
     -0.00000     -0.00001     -0.00000
      0.00001      0.00001      0.00000
     -0.00001     -0.00001     -0.00000
 NEBCELL: springs
      0.78816     -0.00000     -0.00000
      0.00000      0.78816     -0.00000
      0.00000      0.00000      0.78816
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: force vector
      0.78816     -0.00000     -0.00000
     -0.00000      0.78816     -0.00000
     -0.00000     -0.00000      0.78816
      0.00001      0.00001      0.00000
     -0.00001     -0.00001     -0.00000
 NEBCELL: stress
      0.78816     -0.00000     -0.00000
     -0.00000      0.78816     -0.00000
     -0.00000     -0.00000      0.78816

 NEB: Tangent
 ----------------------------------------------
     -0.34314     -0.31158     -0.53401
      0.34314      0.31158      0.53401

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000011    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000009


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     1.365135    0.000017    0.000000
 NEBCELL: distance to prev, next image, angle between     0.078197    0.351223  179.999617
 NEBCELL: projections on tangent (spring, REAL)     1.365135    1.251407

 stress matrix after NEB project (eV)
      0.78816     -0.00000     -0.00000
     -0.00000      0.78816     -0.00000
     -0.00000     -0.00000      0.78816
  FORCES: max atom, RMS     0.000010    0.000010
  FORCE total and by dimension    0.000014    0.000008
  Stress total and by dimension    1.365135    0.788164
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.10000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0014
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.5882: real time      0.5898


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




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


    POTLOK:  cpu time      0.0146: real time      0.0146
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0965: real time      0.0965

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.3440422E-01  (-0.3393588E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4487294 magnetization 

 Broyden mixing:
  rms(total) = 0.19247E-01    rms(broyden)= 0.19247E-01
  rms(prec ) = 0.45627E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.54693116
  Ewald energy   TEWEN  =      -232.63024543
  -Hartree energ DENC   =       -14.89740321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.62032834
  PAW double counting   =      1051.85772290    -1016.98394885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.45814632
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.13763300 eV

  energy without entropy =      -10.13763300  energy(sigma->0) =      -10.13763300


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




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


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0965: real time      0.0966

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.5738884E-03  (-0.4412223E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4483794 magnetization 

 Broyden mixing:
  rms(total) = 0.11818E-01    rms(broyden)= 0.11818E-01
  rms(prec ) = 0.26630E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5556
  2.5556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.54693116
  Ewald energy   TEWEN  =      -232.63024543
  -Hartree energ DENC   =       -14.98880283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.61766561
  PAW double counting   =      1036.06544759    -1001.18775636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.54353992
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.13705911 eV

  energy without entropy =      -10.13705911  energy(sigma->0) =      -10.13705911


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




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


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0966: real time      0.0967

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.3128994E-03  (-0.5939672E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4476510 magnetization 

 Broyden mixing:
  rms(total) = 0.37482E-02    rms(broyden)= 0.37482E-02
  rms(prec ) = 0.41318E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3795
  2.2728  0.4863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.54693116
  Ewald energy   TEWEN  =      -232.63024543
  -Hartree energ DENC   =       -15.11260876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.61540519
  PAW double counting   =      1012.29882229     -977.41390368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.65817094
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.13674622 eV

  energy without entropy =      -10.13674622  energy(sigma->0) =      -10.13674622


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




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


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0481: real time      0.0481
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1042: real time      0.1042

 eigenvalue-minimisations  :   296
 total energy-change (2. order) :-0.1887029E-06  (-0.7147218E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4476510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.54693116
  Ewald energy   TEWEN  =      -232.63024543
  -Hartree energ DENC   =       -15.10992225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.61574033
  PAW double counting   =      1014.07377964     -979.18843526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.65539361
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.13674640 eV

  energy without entropy =      -10.13674640  energy(sigma->0) =      -10.13674640


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.4569       2 -82.4569
 
 
 
 E-fermi :   6.7150     XC(G=0):  -9.5539     alpha+bet :-12.6357

 val. band max:        6.4908899138   @ k =   0.0000   0.0000   0.0000
 cond. band min:       7.0942830156   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6033931018
 Fermi energy:         6.7149795555

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8660      2.00000
      2       6.4909      2.00000
      3       6.4909      2.00000
      4       6.4909      2.00000
      5       9.0290      0.00000
      6       9.0290      0.00000
      7       9.0290      0.00000
      8      10.4982      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.4163      2.00000
      2       0.9716      2.00000
      3       5.4391      2.00000
      4       5.4391      2.00000
      5       8.4233      0.00000
      6       9.9542      0.00000
      7       9.9542      0.00000
      8      14.5060      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4163      2.00000
      2       0.9716      2.00000
      3       5.4391      2.00000
      4       5.4391      2.00000
      5       8.4233      0.00000
      6       9.9542      0.00000
      7       9.9542      0.00000
      8      14.5059      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.4163      2.00000
      2       0.9716      2.00000
      3       5.4391      2.00000
      4       5.4391      2.00000
      5       8.4233      0.00000
      6       9.9542      0.00000
      7       9.9542      0.00000
      8      14.5059      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.4163      2.00000
      2       0.9716      2.00000
      3       5.4391      2.00000
      4       5.4391      2.00000
      5       8.4233      0.00000
      6       9.9542      0.00000
      7       9.9542      0.00000
      8      14.5060      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8682      2.00000
      2       1.4275      2.00000
      3       3.9270      2.00000
      4       3.9270      2.00000
      5       7.0943      0.00000
      6       8.3449      0.00000
      7      13.9686      0.00000
      8      13.9686      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.8682      2.00000
      2       1.4275      2.00000
      3       3.9270      2.00000
      4       3.9270      2.00000
      5       7.0943      0.00000
      6       8.3449      0.00000
      7      13.9686      0.00000
      8      13.9686      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -3.8682      2.00000
      2       1.4275      2.00000
      3       3.9270      2.00000
      4       3.9270      2.00000
      5       7.0943      0.00000
      6       8.3449      0.00000
      7      13.9686      0.00000
      8      13.9686      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.4149      2.00000
      2      -0.4334      2.00000
      3       1.7838      2.00000
      4       4.2556      2.00000
      5       7.9546      0.00000
      6      12.3155      0.00000
      7      13.1090      0.00000
      8      13.8386      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.4149      2.00000
      2      -0.4334      2.00000
      3       1.7838      2.00000
      4       4.2556      2.00000
      5       7.9546      0.00000
      6      12.3155      0.00000
      7      13.1090      0.00000
      8      13.8386      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.4149      2.00000
      2      -0.4334      2.00000
      3       1.7838      2.00000
      4       4.2556      2.00000
      5       7.9546      0.00000
      6      12.3155      0.00000
      7      13.1090      0.00000
      8      13.8387      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.4149      2.00000
      2      -0.4334      2.00000
      3       1.7838      2.00000
      4       4.2556      2.00000
      5       7.9546      0.00000
      6      12.3155      0.00000
      7      13.1090      0.00000
      8      13.8387      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.4149      2.00000
      2      -0.4334      2.00000
      3       1.7838      2.00000
      4       4.2556      2.00000
      5       7.9546      0.00000
      6      12.3155      0.00000
      7      13.1090      0.00000
      8      13.8386      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.4149      2.00000
      2      -0.4334      2.00000
      3       1.7838      2.00000
      4       4.2556      2.00000
      5       7.9546      0.00000
      6      12.3155      0.00000
      7      13.1090      0.00000
      8      13.8387      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
 18.337  25.583   0.000   0.000  -0.000   0.000   0.000  -0.000
 25.583  35.696   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   4.172   0.000  -0.000   7.773   0.000  -0.000
  0.000   0.000   0.000   4.172  -0.000   0.000   7.773  -0.000
 -0.000  -0.000  -0.000  -0.000   4.172  -0.000  -0.000   7.773
  0.000   0.000   7.773   0.000  -0.000  14.494   0.000  -0.000
  0.000   0.000   0.000   7.773  -0.000   0.000  14.494  -0.000
 -0.000  -0.000  -0.000  -0.000   7.773  -0.000  -0.000  14.494
 total augmentation occupancy for first ion, spin component:           1
  6.312  -2.491   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -2.491   1.052  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   3.279   0.000   0.000  -0.748  -0.000  -0.000
 -0.000   0.000   0.000   3.279  -0.000  -0.000  -0.748   0.000
  0.000  -0.000   0.000  -0.000   3.279  -0.000   0.000  -0.748
 -0.000   0.000  -0.748  -0.000  -0.000   0.182   0.000   0.000
  0.000  -0.000  -0.000  -0.748   0.000   0.000   0.182  -0.000
 -0.000   0.000  -0.000   0.000  -0.748   0.000  -0.000   0.182


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0041: real time      0.0041
    STRESS:  cpu time      0.0385: real time      0.0385
    FORCOR:  cpu time      0.0153: real time      0.0153
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0009: real time      0.0009
    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     3.54693     3.54693     3.54693
  Ewald     -77.54343   -77.54346   -77.54346    -0.00000     0.00001    -0.00000
  Hartree     5.03647     5.03646     5.03646    -0.00000     0.00000    -0.00000
  E(xc)     -25.82584   -25.82584   -25.82584    -0.00000    -0.00000     0.00000
  Local     -28.99867   -28.99865   -28.99864     0.00002    -0.00002     0.00002
  n-local    78.26868    78.26867    78.26867     0.00000     0.00001    -0.00000
  augment   -11.34920   -11.34919   -11.34919    -0.00001    -0.00000    -0.00001
  Kinetic    59.26999    59.26999    59.26999    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.40492     2.40491     2.40492     0.00000     0.00000     0.00000
  in kB     101.49600   101.49581   101.49596     0.00012     0.00004     0.00008
  external pressure =      101.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       37.96
      direct lattice vectors                 reciprocal lattice vectors
     3.772467694  0.000000000  0.000000000     0.265078479 -0.153043144 -0.108217831
     1.886234231  3.267053253  0.000000000    -0.000000000  0.306086226 -0.108217822
     1.886234236  1.089017840  3.080207638    -0.000000000  0.000000000  0.324653438

  length of vectors
     3.772467694  3.772468227  3.772468495     0.324653512  0.324653469  0.324653438


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.195E-04 0.169E-04 0.174E-04   0.962E-05 -.102E-04 -.136E-04   0.854E-05 -.716E-05 -.553E-05   0.167E-05 -.205E-05 -.485E-06
   0.296E-04 0.199E-04 -.389E-04   -.962E-05 0.102E-04 0.136E-04   -.160E-04 -.199E-04 0.212E-04   -.394E-05 -.647E-05 0.517E-05
 -----------------------------------------------------------------------------------------------
   0.101E-04 0.368E-04 -.216E-04   -.699E-16 0.345E-16 -.251E-16   -.748E-05 -.270E-04 0.157E-04   -.227E-05 -.852E-05 0.468E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000         0.000000     -0.000003     -0.000002
      1.88623      1.08902      0.77005        -0.000000      0.000003      0.000002
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.13674640 eV

  energy  without entropy=      -10.13674640  energy(sigma->0) =      -10.13674640
 d Force = 0.6597073E-12[-0.437E-12, 0.176E-11]  d Energy = 0.3351771E-01-0.335E-01
 d Force = 0.6367207E-13[-0.357E-12, 0.484E-12]  d Ewald  =-0.1006760E+01 0.101E+01
 


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


    POTLOK:  cpu time      0.0554: real time      0.0554


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


 NEBCELL: dcell_prev:
 -6.015709300633398E-002  2.000000000000000E-016  0.000000000000000E+000
 -3.007892994162198E-002 -5.209796514209497E-002  1.000000000000000E-016
 -3.007893526263672E-002 -1.736607771426835E-002 -4.911872479215740E-002
 NEBCELL: dcell_next:
  0.187330280408958       1.000000000000000E-016  0.000000000000000E+000
  9.366475676602382E-002  0.162232387351434       1.000000000000000E-016
  9.366475144500908E-002  5.407737311690775E-002  0.152953869424211     
 NEBCELL: havg_prev:
   3.74238914773254       6.999999999999999E-016  3.000000000000000E-016
   1.87119476558550        3.24100426997397       5.000000000000000E-017
   1.87119476824601        1.08033480132478        3.05564827564161     
 NEBCELL: havg_next:
   3.86613283444019       6.500000000000000E-016  3.000000000000000E-016
   1.93306660893932        3.34816944622073       5.000000000000000E-017
   1.93306661159983        1.11605652674036        3.15668457274980     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEBCELL: average strain previous image
     -0.01608      0.00000      0.00000
     -0.00000     -0.01608      0.00000
     -0.00000     -0.00000     -0.01608
 NEBCELL: average strain next image
      0.04848      0.00000     -0.00000
     -0.00000      0.04848      0.00000
     -0.00000     -0.00000      0.04848
 NEBCELL: distance previous image
     -0.06173      0.00000      0.00000
     -0.00000     -0.06173      0.00000
     -0.00000     -0.00000     -0.06173
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: distance next image
      0.18618      0.00000     -0.00000
     -0.00000      0.18617      0.00000
     -0.00000     -0.00000      0.18617
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEB: only prev energy greater
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
      0.62221     -0.00000     -0.00000
      0.00000      0.62222     -0.00000
      0.00000      0.00000      0.62222
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000
 NEBCELL: force vector
      0.62222     -0.00000     -0.00000
      0.00000      0.62222      0.00000
      0.00000      0.00000      0.62222
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: stress
      0.62222     -0.00000     -0.00000
      0.00000      0.62222      0.00000
      0.00000      0.00000      0.62222

 NEB: Tangent
 ----------------------------------------------
      0.35779      0.58706     -0.16535
     -0.35779     -0.58706      0.16535

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000004    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000003


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     1.077714    0.000010    0.000000
 NEBCELL: distance to prev, next image, angle between     0.106922    0.322464  179.999411
 NEBCELL: projections on tangent (spring, REAL)     1.077714    1.084737

 stress matrix after NEB project (eV)
      0.62222     -0.00000     -0.00000
      0.00000      0.62222      0.00000
      0.00000      0.00000      0.62222
  FORCES: max atom, RMS     0.000004    0.000004
  FORCE total and by dimension    0.000005    0.000003
  Stress total and by dimension    1.077714    0.622219
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.10000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0014
    WAVPRE:  cpu time      0.0023: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.5674: real time      0.5688


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




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


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0963: real time      0.0963

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.3989276E-01  (-0.6395165E-02)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4483373 magnetization 

 Broyden mixing:
  rms(total) = 0.26140E-01    rms(broyden)= 0.26140E-01
  rms(prec ) = 0.62132E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.48457829
  Ewald energy   TEWEN  =      -231.25901313
  -Hartree energ DENC   =       -15.02134911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.70511052
  PAW double counting   =      1022.08185821     -987.19420115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.30510598
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.17663897 eV

  energy without entropy =      -10.17663897  energy(sigma->0) =      -10.17663897


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




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


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0965: real time      0.0965

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.1070651E-02  (-0.8244286E-04)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4478578 magnetization 

 Broyden mixing:
  rms(total) = 0.16053E-01    rms(broyden)= 0.16053E-01
  rms(prec ) = 0.36292E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5564
  2.5564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.48457829
  Ewald energy   TEWEN  =      -231.25901313
  -Hartree energ DENC   =       -15.14672720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.70140258
  PAW double counting   =      1001.09735699     -966.20456390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.42271074
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.17556832 eV

  energy without entropy =      -10.17556832  energy(sigma->0) =      -10.17556832


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




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


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0965: real time      0.0965

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.5809721E-03  (-0.1113784E-03)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4468529 magnetization 

 Broyden mixing:
  rms(total) = 0.50692E-02    rms(broyden)= 0.50692E-02
  rms(prec ) = 0.55851E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3809
  2.2748  0.4870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.48457829
  Ewald energy   TEWEN  =      -231.25901313
  -Hartree energ DENC   =       -15.31735448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.69815242
  PAW double counting   =       969.55631489     -934.65394977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.58109681
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.17498735 eV

  energy without entropy =      -10.17498735  energy(sigma->0) =      -10.17498735


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




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


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0481: real time      0.0481
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.1078: real time      0.1079

 eigenvalue-minimisations  :   296
 total energy-change (2. order) :-0.6829752E-06  (-0.1318237E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4468671 magnetization 

 Broyden mixing:
  rms(total) = 0.44489E-02    rms(broyden)= 0.44489E-02
  rms(prec ) = 0.48571E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9629
  2.6878  1.6005  1.6005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.48457829
  Ewald energy   TEWEN  =      -231.25901313
  -Hartree energ DENC   =       -15.31374520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.69860400
  PAW double counting   =       971.91761189     -937.01465848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.57735014
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.17498803 eV

  energy without entropy =      -10.17498803  energy(sigma->0) =      -10.17498803


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




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


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0413: real time      0.0413
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.0966: real time      0.0967

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.3388574E-05  (-0.4158130E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4468569 magnetization 

 Broyden mixing:
  rms(total) = 0.11322E-02    rms(broyden)= 0.11322E-02
  rms(prec ) = 0.11690E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7476
  2.7105  2.2744  1.0028  1.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.48457829
  Ewald energy   TEWEN  =      -231.25901313
  -Hartree energ DENC   =       -15.31471023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.70002130
  PAW double counting   =       982.59727886     -947.69120923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.57661964
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.17498464 eV

  energy without entropy =      -10.17498464  energy(sigma->0) =      -10.17498464


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




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


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0622: real time      0.0622
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1182: real time      0.1182

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1610114E-06  (-0.5602325E-08)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4468569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.48457829
  Ewald energy   TEWEN  =      -231.25901313
  -Hartree energ DENC   =       -15.31411961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.69998216
  PAW double counting   =       981.62641263     -946.72050691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.57615362
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.17498480 eV

  energy without entropy =      -10.17498480  energy(sigma->0) =      -10.17498480


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.6646       2 -82.6646
 
 
 
 E-fermi :   6.5606     XC(G=0):  -9.4826     alpha+bet :-12.4136

 val. band max:        6.3027088657   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.9361072354   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6333983697
 Fermi energy:         6.5605692012

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9263      2.00000
      2       6.3027      2.00000
      3       6.3027      2.00000
      4       6.3027      2.00000
      5       8.8356      0.00000
      6       8.8356      0.00000
      7       8.8356      0.00000
      8      10.0997      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.5001      2.00000
      2       0.8412      2.00000
      3       5.2651      2.00000
      4       5.2651      2.00000
      5       8.1746      0.00000
      6       9.7666      0.00000
      7       9.7666      0.00000
      8      14.2814      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.5001      2.00000
      2       0.8412      2.00000
      3       5.2651      2.00000
      4       5.2651      2.00000
      5       8.1746      0.00000
      6       9.7666      0.00000
      7       9.7666      0.00000
      8      14.2933      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.5001      2.00000
      2       0.8412      2.00000
      3       5.2651      2.00000
      4       5.2651      2.00000
      5       8.1746      0.00000
      6       9.7666      0.00000
      7       9.7666      0.00000
      8      14.2933      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.5001      2.00000
      2       0.8412      2.00000
      3       5.2651      2.00000
      4       5.2651      2.00000
      5       8.1746      0.00000
      6       9.7666      0.00000
      7       9.7666      0.00000
      8      14.2912      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.9588      2.00000
      2       1.2565      2.00000
      3       3.7814      2.00000
      4       3.7814      2.00000
      5       6.9361      0.00000
      6       8.1906      0.00000
      7      13.7033      0.00000
      8      13.7033      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.9588      2.00000
      2       1.2565      2.00000
      3       3.7814      2.00000
      4       3.7814      2.00000
      5       6.9361      0.00000
      6       8.1906      0.00000
      7      13.7033      0.00000
      8      13.7033      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -3.9588      2.00000
      2       1.2565      2.00000
      3       3.7814      2.00000
      4       3.7814      2.00000
      5       6.9361      0.00000
      6       8.1906      0.00000
      7      13.7033      0.00000
      8      13.7033      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.5355      2.00000
      2      -0.5721      2.00000
      3       1.6847      2.00000
      4       4.1031      2.00000
      5       7.7895      0.00000
      6      12.1139      0.00000
      7      12.8620      0.00000
      8      13.5555      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.5355      2.00000
      2      -0.5721      2.00000
      3       1.6847      2.00000
      4       4.1031      2.00000
      5       7.7896      0.00000
      6      12.1139      0.00000
      7      12.8620      0.00000
      8      13.5555      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.5355      2.00000
      2      -0.5721      2.00000
      3       1.6847      2.00000
      4       4.1031      2.00000
      5       7.7896      0.00000
      6      12.1139      0.00000
      7      12.8620      0.00000
      8      13.5555      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.5355      2.00000
      2      -0.5721      2.00000
      3       1.6847      2.00000
      4       4.1031      2.00000
      5       7.7896      0.00000
      6      12.1139      0.00000
      7      12.8620      0.00000
      8      13.5555      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.5355      2.00000
      2      -0.5721      2.00000
      3       1.6847      2.00000
      4       4.1031      2.00000
      5       7.7896      0.00000
      6      12.1139      0.00000
      7      12.8620      0.00000
      8      13.5555      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.5355      2.00000
      2      -0.5721      2.00000
      3       1.6847      2.00000
      4       4.1031      2.00000
      5       7.7896      0.00000
      6      12.1139      0.00000
      7      12.8620      0.00000
      8      13.5555      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
 18.357  25.611   0.000   0.000   0.000   0.000   0.000   0.000
 25.611  35.736   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.174   0.000  -0.000   7.777   0.000  -0.000
  0.000   0.000   0.000   4.174  -0.000   0.000   7.777  -0.000
  0.000   0.000  -0.000  -0.000   4.174  -0.000  -0.000   7.777
  0.000   0.000   7.777   0.000  -0.000  14.501   0.000  -0.000
  0.000   0.000   0.000   7.777  -0.000   0.000  14.501  -0.000
  0.000   0.000  -0.000  -0.000   7.777  -0.000  -0.000  14.501
 total augmentation occupancy for first ion, spin component:           1
  6.150  -2.401   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -2.401   1.006  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   3.208   0.000  -0.000  -0.727  -0.000   0.000
 -0.000   0.000   0.000   3.208  -0.000  -0.000  -0.727   0.000
  0.000  -0.000  -0.000  -0.000   3.208   0.000   0.000  -0.727
 -0.000   0.000  -0.727  -0.000   0.000   0.176   0.000  -0.000
  0.000  -0.000  -0.000  -0.727   0.000   0.000   0.176  -0.000
 -0.000   0.000   0.000   0.000  -0.727  -0.000  -0.000   0.176


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0382: real time      0.0382
    FORCOR:  cpu time      0.0151: real time      0.0151
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0010: real time      0.0010
    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     3.48458     3.48458     3.48458
  Ewald     -77.08635   -77.08638   -77.08639    -0.00000     0.00002    -0.00000
  Hartree     5.10487     5.10485     5.10486    -0.00000     0.00001    -0.00000
  E(xc)     -25.71672   -25.71672   -25.71672    -0.00000    -0.00000    -0.00000
  Local     -29.22299   -29.22290   -29.22291     0.00001    -0.00004     0.00001
  n-local    77.86441    77.86439    77.86440     0.00000     0.00001     0.00000
  augment   -11.33553   -11.33552   -11.33552    -0.00001    -0.00000    -0.00001
  Kinetic    58.82154    58.82156    58.82154    -0.00001    -0.00001    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.91382     1.91386     1.91383    -0.00001    -0.00002    -0.00000
  in kB      79.35009    79.35182    79.35057    -0.00024    -0.00068    -0.00020
  external pressure =       79.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       38.64
      direct lattice vectors                 reciprocal lattice vectors
     3.794836047  0.000000000  0.000000000     0.263515996 -0.152141048 -0.107579947
     1.897418570  3.286425011  0.000000000    -0.000000000  0.304282008 -0.107579932
     1.897418578  1.095475120  3.098471634    -0.000000000  0.000000000  0.322739763

  length of vectors
     3.794836047  3.794836832  3.794837211     0.322739870  0.322739805  0.322739763


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.101E-04 0.853E-04 0.299E-04   0.121E-04 -.150E-04 -.185E-04   0.521E-06 -.519E-04 -.110E-04   -.270E-05 -.225E-04 -.182E-05
   0.630E-05 -.111E-03 -.290E-04   -.121E-04 0.150E-04 0.185E-04   0.235E-05 0.713E-04 0.105E-04   0.355E-05 0.284E-04 0.128E-05
 -----------------------------------------------------------------------------------------------
   -.375E-05 -.256E-04 0.912E-06   -.703E-15 -.387E-16 0.201E-15   0.287E-05 0.195E-04 -.427E-06   0.851E-06 0.584E-05 -.544E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000        -0.000000     -0.000004     -0.000001
      1.89742      1.09547      0.77462         0.000000      0.000004      0.000001
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.17498480 eV

  energy  without entropy=      -10.17498480  energy(sigma->0) =      -10.17498480
 d Force =-0.1198724E-12[-0.166E-12,-0.742E-13]  d Energy = 0.3823840E-01-0.382E-01
 d Force = 0.1201828E-11[ 0.132E-11, 0.109E-11]  d Ewald  =-0.1371232E+01 0.137E+01
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -8.252544623145663E-002  2.000000000000000E-016  0.000000000000000E+000
 -4.126326949402426E-002 -7.146972314814137E-002  1.000000000000000E-016
 -4.126327712728717E-002 -2.382335712843031E-002 -6.738272027772085E-002
 NEBCELL: dcell_next:
  0.164961927183835       1.000000000000000E-016  0.000000000000000E+000
  8.248041721362154E-002  0.142860629345387       1.000000000000000E-016
  8.248040958035863E-002  4.762009370274578E-002  0.134689873938648     
 NEBCELL: havg_prev:
   3.75357332434510       6.999999999999999E-016  3.000000000000000E-016
   1.87678693536170        3.25069014897699       5.000000000000000E-017
   1.87678693917833        1.08356344103186        3.06478027338440     
 NEBCELL: havg_next:
   3.87731701105275       6.500000000000000E-016  3.000000000000000E-016
   1.93865877871552        3.35785532522376       5.000000000000000E-017
   1.93865878253215        1.11928516644744        3.16581657049258     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEBCELL: average strain previous image
     -0.02199      0.00000      0.00000
     -0.00000     -0.02199      0.00000
     -0.00000     -0.00000     -0.02199
 NEBCELL: average strain next image
      0.04256      0.00000     -0.00000
     -0.00000      0.04256      0.00000
     -0.00000     -0.00000      0.04256
 NEBCELL: distance previous image
     -0.08444      0.00000      0.00000
     -0.00000     -0.08444      0.00000
     -0.00000     -0.00000     -0.08444
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: distance next image
      0.16345      0.00000     -0.00000
     -0.00000      0.16345      0.00000
     -0.00000     -0.00000      0.16345
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEB: only prev energy greater
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00001      0.00001      0.00000
     -0.00000     -0.00001     -0.00001
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
      0.39506     -0.00000     -0.00000
      0.00000      0.39506     -0.00000
      0.00000      0.00000      0.39506
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000
 NEBCELL: force vector
      0.39506      0.00000     -0.00000
     -0.00000      0.39507      0.00000
     -0.00000     -0.00001      0.39506
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
      0.39506      0.00000     -0.00000
     -0.00000      0.39507      0.00000
     -0.00000     -0.00001      0.39506

 NEB: Tangent
 ----------------------------------------------
      0.44414      0.49380     -0.24270
     -0.44414     -0.49380      0.24270

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000005    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000003


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.684264    0.000014    0.000000
 NEBCELL: distance to prev, next image, angle between     0.146250    0.283103  179.999293
 NEBCELL: projections on tangent (spring, REAL)     0.684264    0.863235

 stress matrix after NEB project (eV)
      0.39506      0.00000     -0.00000
     -0.00000      0.39507      0.00000
     -0.00000     -0.00001      0.39506
  FORCES: max atom, RMS     0.000004    0.000004
  FORCE total and by dimension    0.000006    0.000004
  Stress total and by dimension    0.684264    0.395066
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.10000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0023
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.7850: real time      0.7874


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




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


    POTLOK:  cpu time      0.0146: real time      0.0146
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0395: real time      0.0395
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0990: real time      0.0990

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.3610342E-01  (-0.8762942E-02)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.4478113 magnetization 

 Broyden mixing:
  rms(total) = 0.29536E-01    rms(broyden)= 0.29535E-01
  rms(prec ) = 0.71995E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.41319501
  Ewald energy   TEWEN  =      -229.66895419
  -Hartree energ DENC   =       -15.20927980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.80259895
  PAW double counting   =       980.16998089     -945.26415297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.01922949
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21108807 eV

  energy without entropy =      -10.21108807  energy(sigma->0) =      -10.21108807


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




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


    POTLOK:  cpu time      0.0148: real time      0.0149
    SETDIJ:  cpu time      0.0416: real time      0.0416
     EDDAV:  cpu time      0.0420: real time      0.0420
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1021: real time      0.1022

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1464425E-02  (-0.1106306E-03)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.4472373 magnetization 

 Broyden mixing:
  rms(total) = 0.17972E-01    rms(broyden)= 0.17972E-01
  rms(prec ) = 0.42024E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5206
  2.5206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.41319501
  Ewald energy   TEWEN  =      -229.66895419
  -Hartree energ DENC   =       -15.35634859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.79822742
  PAW double counting   =       957.31639926     -922.40480672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.15762655
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20962364 eV

  energy without entropy =      -10.20962364  energy(sigma->0) =      -10.20962364


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




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


    POTLOK:  cpu time      0.0148: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.0967: real time      0.0968

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.7948146E-03  (-0.1522952E-03)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.4460492 magnetization 

 Broyden mixing:
  rms(total) = 0.59670E-02    rms(broyden)= 0.59670E-02
  rms(prec ) = 0.65442E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3632
  2.2739  0.4525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.41319501
  Ewald energy   TEWEN  =      -229.66895419
  -Hartree energ DENC   =       -15.55722267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.79426449
  PAW double counting   =       923.39600198     -888.47357139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.34449448
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20882883 eV

  energy without entropy =      -10.20882883  energy(sigma->0) =      -10.20882883


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




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


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0483: real time      0.0483
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.1081: real time      0.1082

 eigenvalue-minimisations  :   296
 total energy-change (2. order) :-0.1205913E-05  (-0.1828482E-05)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.4460600 magnetization 

 Broyden mixing:
  rms(total) = 0.53813E-02    rms(broyden)= 0.53813E-02
  rms(prec ) = 0.58435E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9673
  2.6644  1.6188  1.6188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.41319501
  Ewald energy   TEWEN  =      -229.66895419
  -Hartree energ DENC   =       -15.55353367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.79474379
  PAW double counting   =       925.88779942     -890.96471043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.34062515
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20883003 eV

  energy without entropy =      -10.20883003  energy(sigma->0) =      -10.20883003


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




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


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.0966: real time      0.0967

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.3641923E-05  (-0.5997674E-06)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.4460478 magnetization 

 Broyden mixing:
  rms(total) = 0.15633E-02    rms(broyden)= 0.15633E-02
  rms(prec ) = 0.16076E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7507
  2.7099  2.2790  1.0070  1.0070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.41319501
  Ewald energy   TEWEN  =      -229.66895419
  -Hartree energ DENC   =       -15.55497748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.79631242
  PAW double counting   =       938.92112529     -903.99439420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.33999915
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20882639 eV

  energy without entropy =      -10.20882639  energy(sigma->0) =      -10.20882639


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0413: real time      0.0413
     EDDAV:  cpu time      0.0467: real time      0.0467
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1028: real time      0.1029

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.1534999E-06  (-0.9115891E-08)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.4460478 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.41319501
  Ewald energy   TEWEN  =      -229.66895419
  -Hartree energ DENC   =       -15.55410058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.79629651
  PAW double counting   =       937.66211130     -902.73554690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.33927287
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20882655 eV

  energy without entropy =      -10.20882655  energy(sigma->0) =      -10.20882655


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.9047       2 -82.9047
 
 
 
 E-fermi :   6.3543     XC(G=0):  -9.4005     alpha+bet :-12.1593

 val. band max:        6.0871251357   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.7537570398   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6666319041
 Fermi energy:         6.3543050964

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9952      2.00000
      2       6.0871      2.00000
      3       6.0871      2.00000
      4       6.0871      2.00000
      5       8.6134      0.00000
      6       8.6134      0.00000
      7       8.6134      0.00000
      8       9.6413      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.5962      2.00000
      2       0.6909      2.00000
      3       5.0660      2.00000
      4       5.0660      2.00000
      5       7.8875      0.00000
      6       9.5504      0.00000
      7       9.5504      0.00000
      8      13.9942      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.5962      2.00000
      2       0.6909      2.00000
      3       5.0660      2.00000
      4       5.0660      2.00000
      5       7.8875      0.00000
      6       9.5504      0.00000
      7       9.5504      0.00000
      8      13.9937      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.5962      2.00000
      2       0.6909      2.00000
      3       5.0660      2.00000
      4       5.0660      2.00000
      5       7.8875      0.00000
      6       9.5504      0.00000
      7       9.5504      0.00000
      8      13.9937      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.5962      2.00000
      2       0.6909      2.00000
      3       5.0660      2.00000
      4       5.0660      2.00000
      5       7.8875      0.00000
      6       9.5504      0.00000
      7       9.5504      0.00000
      8      14.0020      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0627      2.00000
      2       1.0602      2.00000
      3       3.6148      2.00000
      4       3.6148      2.00000
      5       6.7538      0.00000
      6       8.0110      0.00000
      7      13.3976      0.00000
      8      13.3976      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.0627      2.00000
      2       1.0602      2.00000
      3       3.6148      2.00000
      4       3.6148      2.00000
      5       6.7538      0.00000
      6       8.0110      0.00000
      7      13.3976      0.00000
      8      13.3976      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.0627      2.00000
      2       1.0602      2.00000
      3       3.6148      2.00000
      4       3.6148      2.00000
      5       6.7538      0.00000
      6       8.0110      0.00000
      7      13.3976      0.00000
      8      13.3976      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.6735      2.00000
      2      -0.7315      2.00000
      3       1.5711      2.00000
      4       3.9288      2.00000
      5       7.5985      0.00000
      6      11.8805      0.00000
      7      12.5775      0.00000
      8      13.2303      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.6735      2.00000
      2      -0.7315      2.00000
      3       1.5710      2.00000
      4       3.9288      2.00000
      5       7.5985      0.00000
      6      11.8805      0.00000
      7      12.5775      0.00000
      8      13.2303      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.6735      2.00000
      2      -0.7314      2.00000
      3       1.5711      2.00000
      4       3.9288      2.00000
      5       7.5985      0.00000
      6      11.8805      0.00000
      7      12.5775      0.00000
      8      13.2303      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.6735      2.00000
      2      -0.7315      2.00000
      3       1.5711      2.00000
      4       3.9288      2.00000
      5       7.5985      0.00000
      6      11.8805      0.00000
      7      12.5775      0.00000
      8      13.2303      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.6735      2.00000
      2      -0.7315      2.00000
      3       1.5711      2.00000
      4       3.9288      2.00000
      5       7.5985      0.00000
      6      11.8805      0.00000
      7      12.5775      0.00000
      8      13.2303      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.6735      2.00000
      2      -0.7315      2.00000
      3       1.5711      2.00000
      4       3.9288      2.00000
      5       7.5985      0.00000
      6      11.8805      0.00000
      7      12.5775      0.00000
      8      13.2303      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
 18.381  25.645  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 25.645  35.783  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.176  -0.000   0.000   7.781  -0.000   0.000
 -0.000  -0.000  -0.000   4.176  -0.000  -0.000   7.781  -0.000
  0.000   0.000   0.000  -0.000   4.176   0.000  -0.000   7.781
 -0.000  -0.000   7.781  -0.000   0.000  14.510  -0.000   0.000
 -0.000  -0.000  -0.000   7.781  -0.000  -0.000  14.510  -0.000
  0.000   0.000   0.000  -0.000   7.781   0.000  -0.000  14.510
 total augmentation occupancy for first ion, spin component:           1
  5.955  -2.292   0.000   0.000   0.000   0.000  -0.000  -0.000
 -2.292   0.951   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   3.126  -0.000  -0.000  -0.702   0.000   0.000
  0.000   0.000  -0.000   3.126   0.000   0.000  -0.702  -0.000
  0.000  -0.000  -0.000   0.000   3.126   0.000  -0.000  -0.702
  0.000  -0.000  -0.702   0.000   0.000   0.168  -0.000  -0.000
 -0.000   0.000   0.000  -0.702  -0.000  -0.000   0.168   0.000
 -0.000   0.000   0.000  -0.000  -0.702  -0.000   0.000   0.168


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0009: real time      0.0009
    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     3.41320     3.41320     3.41320
  Ewald     -76.55633   -76.55636   -76.55637    -0.00000     0.00002    -0.00000
  Hartree     5.18488     5.18489     5.18488     0.00000    -0.00000     0.00000
  E(xc)     -25.59067   -25.59067   -25.59068    -0.00000     0.00000    -0.00000
  Local     -29.48898   -29.48903   -29.48900    -0.00001     0.00000    -0.00001
  n-local    77.41590    77.41592    77.41591     0.00001    -0.00000     0.00001
  augment   -11.32294   -11.32292   -11.32292    -0.00001    -0.00001    -0.00001
  Kinetic    58.30841    58.30838    58.30838    -0.00001     0.00001    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.36347     1.36340     1.36341    -0.00002     0.00002    -0.00002
  in kB      55.37370    55.37074    55.37113    -0.00090     0.00101    -0.00068
  external pressure =       55.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.45
      direct lattice vectors                 reciprocal lattice vectors
     3.821108479  0.000000000  0.000000000     0.261704164 -0.151094981 -0.106840269
     1.910554902  3.309177904  0.000000000    -0.000000000  0.302189858 -0.106840242
     1.910554910  1.103059377  3.119923257    -0.000000000  0.000000000  0.320520704

  length of vectors
     3.821108479  3.821109582  3.821109941     0.320520835  0.320520744  0.320520704


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.393E-04 -.228E-04 0.580E-06   0.133E-04 -.202E-04 -.200E-04   -.342E-04 0.163E-04 0.133E-04   -.205E-04 0.228E-04 0.639E-05
   -.291E-04 0.350E-04 -.597E-04   -.133E-04 0.202E-04 0.200E-04   0.261E-04 -.274E-04 0.375E-04   0.185E-04 -.239E-04 0.249E-05
 -----------------------------------------------------------------------------------------------
   0.102E-04 0.122E-04 -.591E-04   0.442E-15 0.535E-16 -.293E-16   -.805E-05 -.112E-04 0.508E-04   -.202E-05 -.108E-05 0.888E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000        -0.000002     -0.000004      0.000000
      1.91055      1.10306      0.77998         0.000002      0.000004     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.20882655 eV

  energy  without entropy=      -10.20882655  energy(sigma->0) =      -10.20882655
 d Force = 0.1348948E-12[ 0.206E-14, 0.268E-12]  d Energy = 0.3384174E-01-0.338E-01
 d Force = 0.3293733E-11[ 0.351E-11, 0.307E-11]  d Ewald  =-0.1590059E+01 0.159E+01
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.108797877286076       2.000000000000000E-016  0.000000000000000E+000
 -5.439960166571001E-002 -9.422261661928610E-002  1.000000000000000E-016
 -5.439960926564646E-002 -3.140761482429433E-002 -8.883434350571751E-002
 NEBCELL: dcell_next:
  0.138689496129215       1.000000000000000E-016  0.000000000000000E+000
  6.934408504193579E-002  0.120107735874242       1.000000000000000E-016
  6.934407744199933E-002  4.003583600688176E-002  0.113238250710651     
 NEBCELL: havg_prev:
   3.76670953987241       6.999999999999999E-016  3.000000000000000E-016
   1.88335510144754        3.26206659571256       5.000000000000000E-017
   1.88335510524751        1.08735556987979        3.07550608499839     
 NEBCELL: havg_next:
   3.89045322658006       6.500000000000000E-016  3.000000000000000E-016
   1.94522694480137        3.36923177195933       5.000000000000000E-017
   1.94522694860133        1.12307729529538        3.17654238210658     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEBCELL: average strain previous image
     -0.02889      0.00000      0.00000
     -0.00000     -0.02889      0.00000
     -0.00000     -0.00000     -0.02889
 NEBCELL: average strain next image
      0.03566      0.00000     -0.00000
     -0.00000      0.03566      0.00000
     -0.00000     -0.00000      0.03566
 NEBCELL: distance previous image
     -0.11094      0.00000      0.00000
     -0.00000     -0.11094      0.00000
     -0.00000     -0.00000     -0.11094
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: distance next image
      0.13694      0.00000     -0.00000
     -0.00000      0.13693      0.00000
     -0.00000     -0.00000      0.13693
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEB: only prev energy greater
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000
 NEBCELL: force perp
      0.00002      0.00000      0.00000
     -0.00001     -0.00001      0.00000
     -0.00001      0.00000     -0.00001
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: springs
      0.12997     -0.00000     -0.00000
      0.00000      0.12998     -0.00000
      0.00000      0.00000      0.12998
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000
 NEBCELL: force vector
      0.12999      0.00000     -0.00000
     -0.00001      0.12997      0.00000
     -0.00001      0.00000      0.12997
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: stress
      0.12999      0.00000     -0.00000
     -0.00001      0.12997      0.00000
     -0.00001      0.00000      0.12997

 NEB: Tangent
 ----------------------------------------------
      0.51796      0.31626     -0.36290
     -0.51796     -0.31626      0.36290

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000004    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000005


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.225124    0.000023    0.000000
 NEBCELL: distance to prev, next image, angle between     0.192154    0.237178  179.999200
 NEBCELL: projections on tangent (spring, REAL)     0.225124    0.614972

 stress matrix after NEB project (eV)
      0.12999      0.00000     -0.00000
     -0.00001      0.12997      0.00000
     -0.00001      0.00000      0.12997
  FORCES: max atom, RMS     0.000005    0.000005
  FORCE total and by dimension    0.000007    0.000004
  Stress total and by dimension    0.225124    0.129990
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.10000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0014
    WAVPRE:  cpu time      0.0023: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.7790: real time      0.7806


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




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


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1024: real time      0.1025

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.2587412E-01  (-0.9610637E-02)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4472444 magnetization 

 Broyden mixing:
  rms(total) = 0.30892E-01    rms(broyden)= 0.30891E-01
  rms(prec ) = 0.74855E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34037838
  Ewald energy   TEWEN  =      -228.02395837
  -Hartree energ DENC   =       -15.44323298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.90276586
  PAW double counting   =       935.52681141     -900.60031481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.73688926
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23470051 eV

  energy without entropy =      -10.23470051  energy(sigma->0) =      -10.23470051


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




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


    POTLOK:  cpu time      0.0148: real time      0.0148
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0395: real time      0.0395
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0990: real time      0.0990

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.1597058E-02  (-0.1169525E-03)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4466033 magnetization 

 Broyden mixing:
  rms(total) = 0.18245E-01    rms(broyden)= 0.18245E-01
  rms(prec ) = 0.43519E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4210
  2.4210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34037838
  Ewald energy   TEWEN  =      -228.02395837
  -Hartree energ DENC   =       -15.59747363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.89815145
  PAW double counting   =       912.24097189     -877.30883299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.88247024
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23310346 eV

  energy without entropy =      -10.23310346  energy(sigma->0) =      -10.23310346


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




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


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0417: real time      0.0417
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.1013: real time      0.1013

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.8655389E-03  (-0.1654863E-03)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4453539 magnetization 

 Broyden mixing:
  rms(total) = 0.63491E-02    rms(broyden)= 0.63491E-02
  rms(prec ) = 0.69267E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3053
  2.2607  0.3500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34037838
  Ewald energy   TEWEN  =      -228.02395837
  -Hartree energ DENC   =       -15.80814688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.89376955
  PAW double counting   =       879.30147078     -844.35858080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.07887605
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23223792 eV

  energy without entropy =      -10.23223792  energy(sigma->0) =      -10.23223792


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




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


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0407: real time      0.0407
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.1004: real time      0.1004

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1345191E-05  (-0.1732580E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4453600 magnetization 

 Broyden mixing:
  rms(total) = 0.59150E-02    rms(broyden)= 0.59150E-02
  rms(prec ) = 0.64054E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0693
  2.8023  1.5634  1.8422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34037838
  Ewald energy   TEWEN  =      -228.02395837
  -Hartree energ DENC   =       -15.80539440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.89414217
  PAW double counting   =       881.27978152     -846.33635233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.07595565
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23223926 eV

  energy without entropy =      -10.23223926  energy(sigma->0) =      -10.23223926


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0409: real time      0.0409
     EDDAV:  cpu time      0.0444: real time      0.0444
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.1039: real time      0.1040

 eigenvalue-minimisations  :   272
 total energy-change (2. order) : 0.3576109E-05  (-0.7538502E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4453459 magnetization 

 Broyden mixing:
  rms(total) = 0.20748E-02    rms(broyden)= 0.20748E-02
  rms(prec ) = 0.21228E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7528
  2.7061  2.2702  1.0175  1.0175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34037838
  Ewald energy   TEWEN  =      -228.02395837
  -Hartree energ DENC   =       -15.80742692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.89572557
  PAW double counting   =       896.07765408     -861.13030240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.07565265
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23223569 eV

  energy without entropy =      -10.23223569  energy(sigma->0) =      -10.23223569


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




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


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0416: real time      0.0416
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0975: real time      0.0975

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1111139E-06  (-0.1089779E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4453459 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34037838
  Ewald energy   TEWEN  =      -228.02395837
  -Hartree energ DENC   =       -15.80628617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.89574967
  PAW double counting   =       894.46564657     -859.51843849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.07467949
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23223580 eV

  energy without entropy =      -10.23223580  energy(sigma->0) =      -10.23223580


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.1516       2 -83.1516
 
 
 
 E-fermi :   6.1372     XC(G=0):  -9.3154     alpha+bet :-11.8999

 val. band max:        5.8668552095   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.5668659649   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.7000107554
 Fermi energy:         6.1371816851

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0656      2.00000
      2       5.8668      2.00000
      3       5.8668      2.00000
      4       5.8669      2.00000
      5       8.3857      0.00000
      6       8.3857      0.00000
      7       8.3857      0.00000
      8       9.1716      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6945      2.00000
      2       0.5364      2.00000
      3       4.8628      2.00000
      4       4.8628      2.00000
      5       7.5925      0.00000
      6       9.3279      0.00000
      7       9.3279      0.00000
      8      13.6940      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6945      2.00000
      2       0.5364      2.00000
      3       4.8628      2.00000
      4       4.8628      2.00000
      5       7.5925      0.00000
      6       9.3279      0.00000
      7       9.3279      0.00000
      8      13.6940      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6945      2.00000
      2       0.5364      2.00000
      3       4.8628      2.00000
      4       4.8628      2.00000
      5       7.5925      0.00000
      6       9.3279      0.00000
      7       9.3279      0.00000
      8      13.6940      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6945      2.00000
      2       0.5364      2.00000
      3       4.8628      2.00000
      4       4.8628      2.00000
      5       7.5925      0.00000
      6       9.3279      0.00000
      7       9.3279      0.00000
      8      13.6940      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1690      2.00000
      2       0.8588      2.00000
      3       3.4449      2.00000
      4       3.4449      2.00000
      5       6.5669      0.00000
      6       7.8251      0.00000
      7      13.0833      0.00000
      8      13.0833      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1690      2.00000
      2       0.8588      2.00000
      3       3.4449      2.00000
      4       3.4449      2.00000
      5       6.5669      0.00000
      6       7.8251      0.00000
      7      13.0833      0.00000
      8      13.0833      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1690      2.00000
      2       0.8588      2.00000
      3       3.4449      2.00000
      4       3.4449      2.00000
      5       6.5669      0.00000
      6       7.8251      0.00000
      7      13.0833      0.00000
      8      13.0833      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.8147      2.00000
      2      -0.8949      2.00000
      3       1.4550      2.00000
      4       3.7508      2.00000
      5       7.4016      0.00000
      6      11.6397      0.00000
      7      12.2850      0.00000
      8      12.8979      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.8147      2.00000
      2      -0.8949      2.00000
      3       1.4550      2.00000
      4       3.7508      2.00000
      5       7.4016      0.00000
      6      11.6397      0.00000
      7      12.2850      0.00000
      8      12.8979      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.8147      2.00000
      2      -0.8949      2.00000
      3       1.4550      2.00000
      4       3.7508      2.00000
      5       7.4016      0.00000
      6      11.6397      0.00000
      7      12.2850      0.00000
      8      12.8979      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8147      2.00000
      2      -0.8949      2.00000
      3       1.4550      2.00000
      4       3.7508      2.00000
      5       7.4016      0.00000
      6      11.6397      0.00000
      7      12.2850      0.00000
      8      12.8979      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8147      2.00000
      2      -0.8949      2.00000
      3       1.4550      2.00000
      4       3.7508      2.00000
      5       7.4016      0.00000
      6      11.6397      0.00000
      7      12.2850      0.00000
      8      12.8979      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8147      2.00000
      2      -0.8949      2.00000
      3       1.4550      2.00000
      4       3.7508      2.00000
      5       7.4016      0.00000
      6      11.6397      0.00000
      7      12.2850      0.00000
      8      12.8979      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  25.680  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.680  35.832  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.178  -0.000  -0.000   7.786  -0.000  -0.000
 -0.000  -0.000  -0.000   4.178   0.000  -0.000   7.786   0.000
 -0.000  -0.000  -0.000   0.000   4.178  -0.000   0.000   7.786
 -0.000  -0.000   7.786  -0.000  -0.000  14.519  -0.000  -0.000
 -0.000  -0.000  -0.000   7.786   0.000  -0.000  14.519   0.000
 -0.000  -0.000  -0.000   0.000   7.786  -0.000   0.000  14.519
 total augmentation occupancy for first ion, spin component:           1
  5.758  -2.182   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -2.182   0.897  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   3.043  -0.000  -0.000  -0.677   0.000   0.000
 -0.000   0.000  -0.000   3.043   0.000   0.000  -0.677  -0.000
  0.000  -0.000  -0.000   0.000   3.043   0.000  -0.000  -0.677
 -0.000  -0.000  -0.677   0.000   0.000   0.161  -0.000  -0.000
  0.000  -0.000   0.000  -0.677  -0.000  -0.000   0.161   0.000
 -0.000   0.000   0.000  -0.000  -0.677  -0.000   0.000   0.161


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0039: real time      0.0039
    STRESS:  cpu time      0.0380: real time      0.0380
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0009: real time      0.0009
    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     3.34038     3.34038     3.34038
  Ewald     -76.00800   -76.00803   -76.00803    -0.00000     0.00002    -0.00000
  Hartree     5.26893     5.26896     5.26896    -0.00001    -0.00001    -0.00001
  E(xc)     -25.46194   -25.46194   -25.46195    -0.00000     0.00000    -0.00000
  Local     -29.77232   -29.77243   -29.77246     0.00003     0.00002     0.00002
  n-local    76.97496    76.97497    76.97498     0.00001    -0.00000     0.00001
  augment   -11.31300   -11.31299   -11.31299    -0.00001    -0.00001    -0.00001
  Kinetic    57.78627    57.78621    57.78619     0.00001     0.00002     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.81526     0.81513     0.81509     0.00002     0.00005     0.00001
  in kB      32.40322    32.39797    32.39644     0.00068     0.00180     0.00039
  external pressure =       32.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       40.31
      direct lattice vectors                 reciprocal lattice vectors
     3.848674400  0.000000000  0.000000000     0.259829722 -0.150012772 -0.106075031
     1.924337917  3.333050783  0.000000000    -0.000000000  0.300025432 -0.106075000
     1.924337922  1.111016995  3.142430849    -0.000000000  0.000000000  0.318224982

  length of vectors
     3.848674400  3.848675609  3.848675985     0.318225122  0.318225023  0.318224982


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.147E-03 -.116E-03 -.978E-04   0.138E-04 -.186E-04 -.196E-04   0.105E-03 0.898E-04 0.784E-04   0.327E-04 0.464E-04 0.411E-04
   0.152E-03 0.160E-03 0.551E-04   -.138E-04 0.186E-04 0.196E-04   -.108E-03 -.123E-03 -.476E-04   -.339E-04 -.574E-04 -.302E-04
 -----------------------------------------------------------------------------------------------
   0.465E-05 0.441E-04 -.428E-04   -.316E-15 0.112E-16 0.294E-15   -.348E-05 -.329E-04 0.309E-04   -.121E-05 -.110E-04 0.109E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000         0.000004      0.000001      0.000003
      1.92434      1.11102      0.78561        -0.000004     -0.000001     -0.000003
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.23223580 eV

  energy  without entropy=      -10.23223580  energy(sigma->0) =      -10.23223580
 d Force = 0.1040542E-12[-0.214E-12, 0.422E-12]  d Energy = 0.2340925E-01-0.234E-01
 d Force = 0.4340473E-11[ 0.424E-11, 0.444E-11]  d Ewald  =-0.1644996E+01 0.164E+01
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.136363799269335       2.000000000000000E-016  0.000000000000000E+000
 -6.818261632468126E-002 -0.118095495668275       1.000000000000000E-016
 -6.818262123116292E-002 -3.936523293907834E-002 -0.111341935393705     
 NEBCELL: dcell_next:
  0.111123574145957       1.000000000000000E-016  0.000000000000000E+000
  5.556107038296454E-002  9.623485682525335E-002  1.000000000000000E-016
  5.556106547648287E-002  3.207821789209775E-002  9.073065882266373E-002
 NEBCELL: havg_prev:
   3.78049250086404       6.999999999999999E-016  3.000000000000000E-016
   1.89024660877703        3.27400303523706       5.000000000000000E-017
   1.89024661123027        1.09133437893718        3.08675988094239     
 NEBCELL: havg_next:
   3.90423618757169       6.500000000000000E-016  3.000000000000000E-016
   1.95211845213085        3.38116821148382       5.000000000000000E-017
   1.95211845458409        1.12705610435277        3.18779617805057     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03608      0.00000      0.00000
     -0.00000     -0.03608      0.00000
     -0.00000     -0.00000     -0.03608
 NEBCELL: average strain next image
      0.02847      0.00000     -0.00000
     -0.00000      0.02847      0.00000
     -0.00000     -0.00000      0.02847
 NEBCELL: distance previous image
     -0.13856      0.00000      0.00000
     -0.00000     -0.13856      0.00000
     -0.00000     -0.00000     -0.13856
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: distance next image
      0.10932      0.00000     -0.00000
     -0.00000      0.10932      0.00000
     -0.00000     -0.00000      0.10932
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.014140    0.245329
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000
 NEBCELL: force perp
      0.00002      0.00000      0.00000
      0.00000     -0.00001      0.00000
      0.00000      0.00001     -0.00002
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
     -0.14620      0.00000      0.00000
     -0.00000     -0.14620      0.00000
     -0.00000     -0.00000     -0.14620
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: force vector
     -0.14617      0.00000      0.00000
      0.00000     -0.14621      0.00000
      0.00000      0.00001     -0.14622
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
     -0.14617      0.00000      0.00000
      0.00000     -0.14621      0.00000
      0.00000      0.00001     -0.14622

 NEB: Tangent
 ----------------------------------------------
      0.52347      0.06019     -0.47155
     -0.52347     -0.06019      0.47155

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000007    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000002


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.253227    0.000035    0.000000
 NEBCELL: distance to prev, next image, angle between     0.239989    0.189344  179.999135
 NEBCELL: projections on tangent (spring, REAL)    -0.253227    0.367683

 stress matrix after NEB project (eV)
     -0.14617      0.00000      0.00000
      0.00000     -0.14621      0.00000
      0.00000      0.00001     -0.14622
  FORCES: max atom, RMS     0.000005    0.000005
  FORCE total and by dimension    0.000007    0.000004
  Stress total and by dimension    0.253227    0.146217
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0014
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.7771: real time      0.7786


--------------------------------------- Ionic step        7  -------------------------------------------




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


    POTLOK:  cpu time      0.0146: real time      0.0146
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0449: real time      0.0449
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1045: real time      0.1045

 eigenvalue-minimisations  :   272
 total energy-change (2. order) : 0.2332377E-03  (-0.1798567E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4453314 magnetization 

 Broyden mixing:
  rms(total) = 0.89650E-03    rms(broyden)= 0.89649E-03
  rms(prec ) = 0.12866E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34133239
  Ewald energy   TEWEN  =      -228.04566412
  -Hartree energ DENC   =       -15.80834295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.89438072
  PAW double counting   =       891.29107425     -856.34389838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.09638461
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23200245 eV

  energy without entropy =      -10.23200245  energy(sigma->0) =      -10.23200245


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




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0409: real time      0.0409
     EDDAV:  cpu time      0.0419: real time      0.0419
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0977: real time      0.0977

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1479646E-06  (-0.2498767E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4453314 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34133239
  Ewald energy   TEWEN  =      -228.04566412
  -Hartree energ DENC   =       -15.80624617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.89442249
  PAW double counting   =       892.00818587     -857.06109531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.09441506
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23200230 eV

  energy without entropy =      -10.23200230  energy(sigma->0) =      -10.23200230


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.1471       2 -83.1471
 
 
 
 E-fermi :   6.1404     XC(G=0):  -9.3162     alpha+bet :-11.9033

 val. band max:        5.8701986390   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.5696522321   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6994535932
 Fermi energy:         6.1404390070

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0643      2.00000
      2       5.8702      2.00000
      3       5.8702      2.00000
      4       5.8702      2.00000
      5       8.3890      0.00000
      6       8.3890      0.00000
      7       8.3890      0.00000
      8       9.1783      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6928      2.00000
      2       0.5388      2.00000
      3       4.8659      2.00000
      4       4.8659      2.00000
      5       7.5968      0.00000
      6       9.3311      0.00000
      7       9.3311      0.00000
      8      13.6984      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6928      2.00000
      2       0.5388      2.00000
      3       4.8659      2.00000
      4       4.8659      2.00000
      5       7.5968      0.00000
      6       9.3311      0.00000
      7       9.3311      0.00000
      8      13.6984      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6928      2.00000
      2       0.5388      2.00000
      3       4.8659      2.00000
      4       4.8659      2.00000
      5       7.5968      0.00000
      6       9.3311      0.00000
      7       9.3311      0.00000
      8      13.6984      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6928      2.00000
      2       0.5388      2.00000
      3       4.8659      2.00000
      4       4.8659      2.00000
      5       7.5968      0.00000
      6       9.3311      0.00000
      7       9.3311      0.00000
      8      13.6984      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1672      2.00000
      2       0.8619      2.00000
      3       3.4475      2.00000
      4       3.4475      2.00000
      5       6.5697      0.00000
      6       7.8279      0.00000
      7      13.0878      0.00000
      8      13.0878      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1672      2.00000
      2       0.8619      2.00000
      3       3.4475      2.00000
      4       3.4475      2.00000
      5       6.5697      0.00000
      6       7.8279      0.00000
      7      13.0878      0.00000
      8      13.0878      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1672      2.00000
      2       0.8619      2.00000
      3       3.4475      2.00000
      4       3.4475      2.00000
      5       6.5697      0.00000
      6       7.8279      0.00000
      7      13.0878      0.00000
      8      13.0878      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.8124      2.00000
      2      -0.8923      2.00000
      3       1.4568      2.00000
      4       3.7535      2.00000
      5       7.4045      0.00000
      6      11.6433      0.00000
      7      12.2892      0.00000
      8      12.9027      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.8124      2.00000
      2      -0.8923      2.00000
      3       1.4568      2.00000
      4       3.7535      2.00000
      5       7.4045      0.00000
      6      11.6433      0.00000
      7      12.2892      0.00000
      8      12.9027      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.8124      2.00000
      2      -0.8923      2.00000
      3       1.4568      2.00000
      4       3.7535      2.00000
      5       7.4045      0.00000
      6      11.6433      0.00000
      7      12.2892      0.00000
      8      12.9027      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8124      2.00000
      2      -0.8923      2.00000
      3       1.4568      2.00000
      4       3.7535      2.00000
      5       7.4045      0.00000
      6      11.6433      0.00000
      7      12.2892      0.00000
      8      12.9027      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8124      2.00000
      2      -0.8923      2.00000
      3       1.4568      2.00000
      4       3.7535      2.00000
      5       7.4045      0.00000
      6      11.6433      0.00000
      7      12.2892      0.00000
      8      12.9027      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8124      2.00000
      2      -0.8923      2.00000
      3       1.4568      2.00000
      4       3.7535      2.00000
      5       7.4045      0.00000
      6      11.6433      0.00000
      7      12.2892      0.00000
      8      12.9027      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   0.000   0.000   0.000   0.000   0.000   0.000
 25.679  35.831   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.178  -0.000  -0.000   7.786  -0.000  -0.000
  0.000   0.000  -0.000   4.178  -0.000  -0.000   7.786  -0.000
  0.000   0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.786
  0.000   0.000   7.786  -0.000  -0.000  14.518  -0.000  -0.000
  0.000   0.000  -0.000   7.786  -0.000  -0.000  14.518  -0.000
  0.000   0.000  -0.000  -0.000   7.786  -0.000  -0.000  14.518
 total augmentation occupancy for first ion, spin component:           1
  5.762  -2.184   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -2.184   0.898  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   3.044   0.000   0.000  -0.678  -0.000  -0.000
  0.000  -0.000   0.000   3.044   0.000  -0.000  -0.678  -0.000
  0.000  -0.000   0.000   0.000   3.044  -0.000  -0.000  -0.678
 -0.000   0.000  -0.678  -0.000  -0.000   0.161   0.000   0.000
 -0.000   0.000  -0.000  -0.678  -0.000   0.000   0.161  -0.000
 -0.000   0.000  -0.000  -0.000  -0.678   0.000  -0.000   0.161


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.34133     3.34133     3.34133
  Ewald     -76.01524   -76.01526   -76.01526     0.00000     0.00002     0.00000
  Hartree     5.26752     5.26751     5.26750     0.00000     0.00001     0.00000
  E(xc)     -25.46432   -25.46432   -25.46432     0.00000    -0.00000     0.00000
  Local     -29.76745   -29.76739   -29.76737     0.00001    -0.00004     0.00001
  n-local    76.97800    76.97798    76.97798    -0.00000     0.00001    -0.00000
  augment   -11.31250   -11.31249   -11.31249    -0.00001    -0.00000    -0.00001
  Kinetic    57.79204    57.79205    57.79204    -0.00001    -0.00001    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.81938     0.81941     0.81941    -0.00001    -0.00001    -0.00001
  in kB      32.57613    32.57733    32.57761    -0.00043    -0.00054    -0.00029
  external pressure =       32.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       40.30
      direct lattice vectors                 reciprocal lattice vectors
     3.848308142  0.000000000  0.000000000     0.259854451 -0.150027053 -0.106085128
     1.924154793  3.332733519  0.000000000    -0.000000000  0.300053993 -0.106085102
     1.924154797  1.110911268  3.142131713    -0.000000000  0.000000000  0.318255277

  length of vectors
     3.848308142  3.848309288  3.848309658     0.318255411  0.318255318  0.318255277


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.235E-04 0.681E-04 0.682E-04   0.135E-04 -.169E-04 -.185E-04   -.276E-04 -.380E-04 -.345E-04   -.126E-04 -.175E-04 -.152E-04
   -.252E-04 -.861E-04 -.548E-04   -.135E-04 0.169E-04 0.185E-04   0.290E-04 0.522E-04 0.257E-04   0.129E-04 0.211E-04 0.108E-04
 -----------------------------------------------------------------------------------------------
   -.167E-05 -.180E-04 0.134E-04   0.265E-15 0.877E-17 -.522E-17   0.141E-05 0.142E-04 -.884E-05   0.363E-06 0.357E-05 -.444E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000        -0.000003     -0.000004     -0.000000
      1.92415      1.11091      0.78553         0.000003      0.000004      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.23200230 eV

  energy  without entropy=      -10.23200230  energy(sigma->0) =      -10.23200230
 d Force = 0.2240426E-13[-0.909E-13, 0.136E-12]  d Energy =-0.2334968E-03 0.233E-03
 d Force =-0.9436807E-13[-0.851E-13,-0.104E-12]  d Ewald  = 0.2170575E-01-0.217E-01
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.135997540666426       2.000000000000000E-016  0.000000000000000E+000
 -6.799949239054603E-002 -0.117778231501220       1.000000000000000E-016
 -6.799949613214129E-002 -3.925950564516323E-002 -0.111042799316853     
 NEBCELL: dcell_next:
  0.111489832748866       1.000000000000000E-016  0.000000000000000E+000
  5.574419431709976E-002  9.655212099230859E-002  1.000000000000000E-016
  5.574419057550450E-002  3.218394518601286E-002  9.102979489951535E-002
 NEBCELL: havg_prev:
   3.78030937156259       6.999999999999999E-016  3.000000000000000E-016
   1.89015504680996        3.27384440315353       5.000000000000000E-017
   1.89015504868076        1.09128151529022        3.08661031290396     
 NEBCELL: havg_next:
   3.90405305827023       6.500000000000000E-016  3.000000000000000E-016
   1.95202689016378        3.38100957940030       5.000000000000000E-017
   1.95202689203458        1.12700324070581        3.18764661001215     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03599      0.00000      0.00000
     -0.00000     -0.03599      0.00000
     -0.00000     -0.00000     -0.03599
 NEBCELL: average strain next image
      0.02856      0.00000     -0.00000
     -0.00000      0.02856      0.00000
     -0.00000     -0.00000      0.02856
 NEBCELL: distance previous image
     -0.13819      0.00000      0.00000
     -0.00000     -0.13819      0.00000
     -0.00000     -0.00000     -0.13819
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: distance next image
      0.10968      0.00000     -0.00000
     -0.00000      0.10968      0.00000
     -0.00000     -0.00000      0.10968
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.013907    0.245095
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: springs
     -0.14254      0.00000      0.00000
     -0.00000     -0.14254      0.00000
     -0.00000     -0.00000     -0.14254
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: force vector
     -0.14255      0.00000      0.00000
     -0.00000     -0.14254      0.00000
     -0.00000     -0.00000     -0.14254
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: stress
     -0.14255      0.00000      0.00000
     -0.00000     -0.14254      0.00000
     -0.00000     -0.00000     -0.14254

 NEB: Tangent
 ----------------------------------------------
      0.55146      0.06875     -0.43723
     -0.55146     -0.06875      0.43723

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000006    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000004


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.246892    0.000011    0.000000
 NEBCELL: distance to prev, next image, angle between     0.239356    0.189977  179.999163
 NEBCELL: projections on tangent (spring, REAL)    -0.246892    0.369588

 stress matrix after NEB project (eV)
     -0.14255      0.00000      0.00000
     -0.00000     -0.14254      0.00000
     -0.00000     -0.00000     -0.14254
  FORCES: max atom, RMS     0.000006    0.000006
  FORCE total and by dimension    0.000008    0.000004
  Stress total and by dimension    0.246892    0.142546
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0014
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3749: real time      0.3763


--------------------------------------- Ionic step        8  -------------------------------------------




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


    POTLOK:  cpu time      0.0146: real time      0.0146
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0416: real time      0.0416
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1009: real time      0.1010

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.4658822E-03  (-0.5874945E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4453244 magnetization 

 Broyden mixing:
  rms(total) = 0.75957E-03    rms(broyden)= 0.75956E-03
  rms(prec ) = 0.19377E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34321752
  Ewald energy   TEWEN  =      -228.08854262
  -Hartree energ DENC   =       -15.80638449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.89167648
  PAW double counting   =       893.02670021     -858.07976974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.13342658
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23153657 eV

  energy without entropy =      -10.23153657  energy(sigma->0) =      -10.23153657


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




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0148: real time      0.0148
    SETDIJ:  cpu time      0.0409: real time      0.0409
     EDDAV:  cpu time      0.0455: real time      0.0455
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1013: real time      0.1013

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.8609466E-06  (-0.7655908E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4453244 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34321752
  Ewald energy   TEWEN  =      -228.08854262
  -Hartree energ DENC   =       -15.80233293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.89178400
  PAW double counting   =       893.57543833     -858.62867531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.12965085
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23153571 eV

  energy without entropy =      -10.23153571  energy(sigma->0) =      -10.23153571


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.1396       2 -83.1396
 
 
 
 E-fermi :   6.1463     XC(G=0):  -9.3182     alpha+bet :-11.9100

 val. band max:        5.8762780322   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.5746924630   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6984144308
 Fermi energy:         6.1462583284

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0622      2.00000
      2       5.8763      2.00000
      3       5.8763      2.00000
      4       5.8763      2.00000
      5       8.3951      0.00000
      6       8.3951      0.00000
      7       8.3951      0.00000
      8       9.1910      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6899      2.00000
      2       0.5431      2.00000
      3       4.8715      2.00000
      4       4.8715      2.00000
      5       7.6048      0.00000
      6       9.3371      0.00000
      7       9.3371      0.00000
      8      13.7066      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6899      2.00000
      2       0.5431      2.00000
      3       4.8715      2.00000
      4       4.8715      2.00000
      5       7.6048      0.00000
      6       9.3371      0.00000
      7       9.3371      0.00000
      8      13.7066      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6899      2.00000
      2       0.5431      2.00000
      3       4.8715      2.00000
      4       4.8715      2.00000
      5       7.6048      0.00000
      6       9.3371      0.00000
      7       9.3371      0.00000
      8      13.7066      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6899      2.00000
      2       0.5431      2.00000
      3       4.8715      2.00000
      4       4.8715      2.00000
      5       7.6048      0.00000
      6       9.3371      0.00000
      7       9.3371      0.00000
      8      13.7066      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1642      2.00000
      2       0.8675      2.00000
      3       3.4522      2.00000
      4       3.4522      2.00000
      5       6.5747      0.00000
      6       7.8329      0.00000
      7      13.0963      0.00000
      8      13.0963      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1642      2.00000
      2       0.8675      2.00000
      3       3.4522      2.00000
      4       3.4522      2.00000
      5       6.5747      0.00000
      6       7.8329      0.00000
      7      13.0963      0.00000
      8      13.0963      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1642      2.00000
      2       0.8675      2.00000
      3       3.4522      2.00000
      4       3.4522      2.00000
      5       6.5747      0.00000
      6       7.8329      0.00000
      7      13.0963      0.00000
      8      13.0963      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.8084      2.00000
      2      -0.8878      2.00000
      3       1.4601      2.00000
      4       3.7584      2.00000
      5       7.4098      0.00000
      6      11.6499      0.00000
      7      12.2970      0.00000
      8      12.9116      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.8084      2.00000
      2      -0.8878      2.00000
      3       1.4601      2.00000
      4       3.7584      2.00000
      5       7.4098      0.00000
      6      11.6498      0.00000
      7      12.2970      0.00000
      8      12.9116      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.8084      2.00000
      2      -0.8878      2.00000
      3       1.4601      2.00000
      4       3.7584      2.00000
      5       7.4098      0.00000
      6      11.6499      0.00000
      7      12.2970      0.00000
      8      12.9116      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8084      2.00000
      2      -0.8878      2.00000
      3       1.4601      2.00000
      4       3.7584      2.00000
      5       7.4098      0.00000
      6      11.6498      0.00000
      7      12.2970      0.00000
      8      12.9116      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8084      2.00000
      2      -0.8878      2.00000
      3       1.4601      2.00000
      4       3.7584      2.00000
      5       7.4098      0.00000
      6      11.6498      0.00000
      7      12.2970      0.00000
      8      12.9116      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8084      2.00000
      2      -0.8878      2.00000
      3       1.4601      2.00000
      4       3.7584      2.00000
      5       7.4098      0.00000
      6      11.6499      0.00000
      7      12.2970      0.00000
      8      12.9116      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
 18.405  25.678  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 25.678  35.829  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.178  -0.000  -0.000   7.785  -0.000  -0.000
 -0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.785  -0.000
  0.000   0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.785
 -0.000  -0.000   7.785  -0.000  -0.000  14.518  -0.000  -0.000
 -0.000  -0.000  -0.000   7.785  -0.000  -0.000  14.518  -0.000
  0.000   0.000  -0.000  -0.000   7.785  -0.000  -0.000  14.518
 total augmentation occupancy for first ion, spin component:           1
  5.768  -2.188  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.188   0.900   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   3.047  -0.000   0.000  -0.678   0.000  -0.000
 -0.000   0.000  -0.000   3.047   0.000   0.000  -0.678  -0.000
 -0.000   0.000   0.000   0.000   3.047  -0.000  -0.000  -0.678
  0.000  -0.000  -0.678   0.000  -0.000   0.161  -0.000   0.000
  0.000   0.000   0.000  -0.678  -0.000  -0.000   0.161   0.000
  0.000  -0.000  -0.000  -0.000  -0.678   0.000   0.000   0.161


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0041: real time      0.0041
    STRESS:  cpu time      0.0379: real time      0.0379
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.34322     3.34322     3.34322
  Ewald     -76.02954   -76.02955   -76.02956     0.00000     0.00002     0.00000
  Hartree     5.26503     5.26503     5.26502    -0.00000     0.00000    -0.00000
  E(xc)     -25.46813   -25.46813   -25.46813    -0.00000    -0.00000    -0.00000
  Local     -29.75898   -29.75898   -29.75897     0.00002    -0.00001     0.00001
  n-local    76.98714    76.98713    76.98713     0.00000     0.00000    -0.00000
  augment   -11.31217   -11.31216   -11.31215    -0.00001    -0.00001    -0.00001
  Kinetic    57.80470    57.80469    57.80469    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.83127     0.83125     0.83124    -0.00000     0.00000     0.00000
  in kB      33.06754    33.06675    33.06650    -0.00001     0.00017     0.00001
  external pressure =       33.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       40.28
      direct lattice vectors                 reciprocal lattice vectors
     3.847584747  0.000000000  0.000000000     0.259903307 -0.150055262 -0.106105075
     1.923793089  3.332106982  0.000000000    -0.000000000  0.300110412 -0.106105051
     1.923793092  1.110702436  3.141540993    -0.000000000  0.000000000  0.318315121

  length of vectors
     3.847584747  3.847585839  3.847586201     0.318315249  0.318315160  0.318315121


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.283E-04 0.188E-04 0.236E-04   0.133E-04 -.152E-04 -.176E-04   0.117E-04 -.721E-05 -.701E-05   0.184E-05 0.137E-05 0.145E-05
   0.290E-04 -.127E-04 -.233E-04   -.133E-04 0.152E-04 0.176E-04   -.119E-04 0.463E-05 0.749E-05   -.208E-05 -.363E-05 -.147E-05
 -----------------------------------------------------------------------------------------------
   0.624E-06 0.616E-05 0.280E-06   -.120E-15 0.654E-16 -.144E-16   -.164E-06 -.258E-05 0.480E-06   -.236E-06 -.226E-05 -.195E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000        -0.000002     -0.000003      0.000000
      1.92379      1.11070      0.78539         0.000002      0.000003     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.23153571 eV

  energy  without entropy=      -10.23153571  energy(sigma->0) =      -10.23153571
 d Force = 0.6961385E-13[ 0.566E-13, 0.826E-13]  d Energy =-0.4665952E-03 0.467E-03
 d Force = 0.2333602E-13[ 0.134E-13, 0.333E-13]  d Ewald  = 0.4287851E-01-0.429E-01
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.135274145861200       2.000000000000000E-016  0.000000000000000E+000
 -6.763778837038137E-002 -0.117151694803615       1.000000000000000E-016
 -6.763779123339830E-002 -3.905067352051805E-002 -0.110452079568867     
 NEBCELL: dcell_next:
  0.112213227554091       1.000000000000000E-016  0.000000000000000E+000
  5.610589833726443E-002  9.717865768991363E-002  1.000000000000000E-016
  5.610589547424749E-002  3.239277731065804E-002  9.162051464750132E-002
 NEBCELL: havg_prev:
   3.77994767415997       6.999999999999999E-016  3.000000000000000E-016
   1.88997419479988        3.27353113480473       5.000000000000000E-017
   1.88997419623139        1.09117709922790        3.08631495302997     
 NEBCELL: havg_next:
   3.90369136086762       6.500000000000000E-016  3.000000000000000E-016
   1.95184603815370        3.38069631105149       5.000000000000000E-017
   1.95184603958521        1.12689882464349        3.18735125013815     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03580      0.00000      0.00000
     -0.00000     -0.03580      0.00000
     -0.00000     -0.00000     -0.03580
 NEBCELL: average strain next image
      0.02875      0.00000     -0.00000
     -0.00000      0.02875      0.00000
     -0.00000     -0.00000      0.02875
 NEBCELL: distance previous image
     -0.13747      0.00000      0.00000
     -0.00000     -0.13747      0.00000
     -0.00000     -0.00000     -0.13747
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: distance next image
      0.11041      0.00000     -0.00000
     -0.00000      0.11041      0.00000
     -0.00000     -0.00000      0.11040
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.013440    0.244629
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000
 NEBCELL: force perp
      0.00001      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: springs
     -0.13532      0.00000      0.00000
     -0.00000     -0.13532      0.00000
     -0.00000     -0.00000     -0.13532
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: force vector
     -0.13531      0.00000      0.00000
     -0.00000     -0.13532      0.00000
     -0.00000      0.00000     -0.13532
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: stress
     -0.13531      0.00000      0.00000
     -0.00000     -0.13532      0.00000
     -0.00000      0.00000     -0.13532

 NEB: Tangent
 ----------------------------------------------
      0.56514      0.03629     -0.42344
     -0.56514     -0.03629      0.42344

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000004    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000002


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.234381    0.000008    0.000000
 NEBCELL: distance to prev, next image, angle between     0.238104    0.191228  179.999192
 NEBCELL: projections on tangent (spring, REAL)    -0.234381    0.374937

 stress matrix after NEB project (eV)
     -0.13531      0.00000      0.00000
     -0.00000     -0.13532      0.00000
     -0.00000      0.00000     -0.13532
  FORCES: max atom, RMS     0.000003    0.000003
  FORCE total and by dimension    0.000005    0.000003
  Stress total and by dimension    0.234381    0.135324
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0022: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3750: real time      0.3764


--------------------------------------- Ionic step        9  -------------------------------------------




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


    POTLOK:  cpu time      0.0146: real time      0.0146
    SETDIJ:  cpu time      0.0408: real time      0.0408
     EDDAV:  cpu time      0.0416: real time      0.0416
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1008: real time      0.1009

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.6984344E-03  (-0.1227595E-04)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4453247 magnetization 

 Broyden mixing:
  rms(total) = 0.10837E-02    rms(broyden)= 0.10837E-02
  rms(prec ) = 0.28529E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34598848
  Ewald energy   TEWEN  =      -228.15154073
  -Hartree energ DENC   =       -15.80123800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.88780474
  PAW double counting   =       894.33301546     -859.38655957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.18580851
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23083813 eV

  energy without entropy =      -10.23083813  energy(sigma->0) =      -10.23083813


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




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0148: real time      0.0148
    SETDIJ:  cpu time      0.0409: real time      0.0409
     EDDAV:  cpu time      0.0393: real time      0.0393
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0988: real time      0.0988

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.2045091E-05  (-0.1648481E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4453507 magnetization 

 Broyden mixing:
  rms(total) = 0.61795E-03    rms(broyden)= 0.61795E-03
  rms(prec ) = 0.16530E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3006
  2.3006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34598848
  Ewald energy   TEWEN  =      -228.15154073
  -Hartree energ DENC   =       -15.79524640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.88796065
  PAW double counting   =       895.10365320     -860.15745438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.18023195
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23083609 eV

  energy without entropy =      -10.23083609  energy(sigma->0) =      -10.23083609


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




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0470: real time      0.0470
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1029: real time      0.1029

 eigenvalue-minimisations  :   288
 total energy-change (2. order) : 0.6199899E-06  (-0.2388957E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4453507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34598848
  Ewald energy   TEWEN  =      -228.15154073
  -Hartree energ DENC   =       -15.78717736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.88809029
  PAW double counting   =       896.15179112     -861.20605947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.17276033
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23083547 eV

  energy without entropy =      -10.23083547  energy(sigma->0) =      -10.23083547


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.1324       2 -83.1324
 
 
 
 E-fermi :   6.1541     XC(G=0):  -9.3217     alpha+bet :-11.9198

 val. band max:        5.8838923635   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.5815245967   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6976322332
 Fermi energy:         6.1540694616

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0601      2.00000
      2       5.8839      2.00000
      3       5.8839      2.00000
      4       5.8839      2.00000
      5       8.4033      0.00000
      6       8.4033      0.00000
      7       8.4033      0.00000
      8       9.2080      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6868      2.00000
      2       0.5485      2.00000
      3       4.8785      2.00000
      4       4.8785      2.00000
      5       7.6155      0.00000
      6       9.3452      0.00000
      7       9.3452      0.00000
      8      13.7179      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6868      2.00000
      2       0.5485      2.00000
      3       4.8785      2.00000
      4       4.8785      2.00000
      5       7.6155      0.00000
      6       9.3452      0.00000
      7       9.3452      0.00000
      8      13.7179      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6868      2.00000
      2       0.5485      2.00000
      3       4.8785      2.00000
      4       4.8785      2.00000
      5       7.6155      0.00000
      6       9.3452      0.00000
      7       9.3452      0.00000
      8      13.7179      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6868      2.00000
      2       0.5485      2.00000
      3       4.8785      2.00000
      4       4.8785      2.00000
      5       7.6155      0.00000
      6       9.3452      0.00000
      7       9.3452      0.00000
      8      13.7179      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1607      2.00000
      2       0.8744      2.00000
      3       3.4580      2.00000
      4       3.4580      2.00000
      5       6.5815      0.00000
      6       7.8398      0.00000
      7      13.1077      0.00000
      8      13.1077      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1607      2.00000
      2       0.8744      2.00000
      3       3.4580      2.00000
      4       3.4580      2.00000
      5       6.5815      0.00000
      6       7.8398      0.00000
      7      13.1077      0.00000
      8      13.1077      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1607      2.00000
      2       0.8744      2.00000
      3       3.4580      2.00000
      4       3.4580      2.00000
      5       6.5815      0.00000
      6       7.8398      0.00000
      7      13.1077      0.00000
      8      13.1077      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.8037      2.00000
      2      -0.8822      2.00000
      3       1.4641      2.00000
      4       3.7646      2.00000
      5       7.4171      0.00000
      6      11.6586      0.00000
      7      12.3076      0.00000
      8      12.9237      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.8037      2.00000
      2      -0.8822      2.00000
      3       1.4641      2.00000
      4       3.7646      2.00000
      5       7.4171      0.00000
      6      11.6586      0.00000
      7      12.3077      0.00000
      8      12.9237      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.8037      2.00000
      2      -0.8822      2.00000
      3       1.4641      2.00000
      4       3.7646      2.00000
      5       7.4171      0.00000
      6      11.6586      0.00000
      7      12.3076      0.00000
      8      12.9237      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8037      2.00000
      2      -0.8822      2.00000
      3       1.4641      2.00000
      4       3.7646      2.00000
      5       7.4171      0.00000
      6      11.6586      0.00000
      7      12.3077      0.00000
      8      12.9237      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8037      2.00000
      2      -0.8822      2.00000
      3       1.4641      2.00000
      4       3.7646      2.00000
      5       7.4171      0.00000
      6      11.6586      0.00000
      7      12.3077      0.00000
      8      12.9237      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8037      2.00000
      2      -0.8822      2.00000
      3       1.4641      2.00000
      4       3.7646      2.00000
      5       7.4171      0.00000
      6      11.6586      0.00000
      7      12.3076      0.00000
      8      12.9237      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.404  25.677   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 25.677  35.828   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   4.178  -0.000  -0.000   7.785  -0.000  -0.000
 -0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.785  -0.000
 -0.000  -0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.785
  0.000   0.000   7.785  -0.000  -0.000  14.518  -0.000  -0.000
 -0.000  -0.000  -0.000   7.785  -0.000  -0.000  14.518  -0.000
 -0.000  -0.000  -0.000  -0.000   7.785  -0.000  -0.000  14.518
 total augmentation occupancy for first ion, spin component:           1
  5.777  -2.193   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -2.193   0.902  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   3.050   0.000   0.000  -0.679  -0.000  -0.000
 -0.000  -0.000   0.000   3.050  -0.000  -0.000  -0.679   0.000
 -0.000   0.000   0.000  -0.000   3.050  -0.000   0.000  -0.679
 -0.000   0.000  -0.679  -0.000  -0.000   0.162   0.000   0.000
  0.000   0.000  -0.000  -0.679   0.000   0.000   0.162  -0.000
  0.000  -0.000  -0.000   0.000  -0.679   0.000  -0.000   0.162


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0388: real time      0.0388
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0009: real time      0.0009
    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     3.34599     3.34599     3.34599
  Ewald     -76.05054   -76.05055   -76.05056     0.00000     0.00001     0.00000
  Hartree     5.26242     5.26242     5.26241    -0.00000     0.00000    -0.00000
  E(xc)     -25.47212   -25.47212   -25.47212    -0.00000    -0.00000    -0.00000
  Local     -29.75012   -29.75012   -29.75010     0.00002    -0.00001     0.00001
  n-local    77.00810    77.00810    77.00810     0.00000     0.00000     0.00000
  augment   -11.31362   -11.31360   -11.31360    -0.00001    -0.00000    -0.00001
  Kinetic    57.82642    57.82641    57.82641    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.85654     0.85653     0.85653    -0.00000     0.00000    -0.00000
  in kB      34.10107    34.10075    34.10060    -0.00003     0.00001    -0.00001
  external pressure =       34.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       40.24
      direct lattice vectors                 reciprocal lattice vectors
     3.846522402  0.000000000  0.000000000     0.259975088 -0.150096707 -0.106134381
     1.923261906  3.331186890  0.000000000    -0.000000000  0.300193304 -0.106134359
     1.923261908  1.110395754  3.140673501    -0.000000000  0.000000000  0.318403043

  length of vectors
     3.846522402  3.846523424  3.846523773     0.318403164  0.318403081  0.318403043


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.274E-04 0.211E-04 0.260E-04   0.132E-04 -.127E-04 -.164E-04   0.116E-04 -.919E-05 -.842E-05   0.154E-05 -.296E-06 -.708E-06
   0.271E-04 -.224E-04 -.268E-04   -.132E-04 0.127E-04 0.164E-04   -.116E-04 0.927E-05 0.985E-05   -.130E-05 0.153E-05 0.596E-06
 -----------------------------------------------------------------------------------------------
   -.316E-06 -.123E-05 -.783E-06   0.187E-15 0.996E-18 -.193E-16   -.716E-08 0.817E-07 0.142E-05   0.239E-06 0.123E-05 -.112E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000        -0.000001     -0.000001      0.000000
      1.92326      1.11040      0.78517         0.000001      0.000001     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.23083547 eV

  energy  without entropy=      -10.23083547  energy(sigma->0) =      -10.23083547
 d Force = 0.8161776E-13[ 0.503E-13, 0.113E-12]  d Energy =-0.7002385E-03 0.700E-03
 d Force = 0.4053031E-13[ 0.103E-13, 0.708E-13]  d Ewald  = 0.6299811E-01-0.630E-01
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.134211801026118       2.000000000000000E-016  0.000000000000000E+000
 -6.710660499530796E-002 -0.116231602374845       1.000000000000000E-016
 -6.710660717186445E-002 -3.874399109154769E-002 -0.109584588130388     
 NEBCELL: dcell_next:
  0.113275572389174       1.000000000000000E-016  0.000000000000000E+000
  5.663708171233783E-002  9.809875011868385E-002  1.000000000000000E-016
  5.663707953578134E-002  3.269945973962840E-002  9.248800608598051E-002
 NEBCELL: havg_prev:
   3.77941650174243       6.999999999999999E-016  3.000000000000000E-016
   1.88970860311234        3.27307108859034       5.000000000000000E-017
   1.88970860420062        1.09102375801342        3.08588120731073     
 NEBCELL: havg_next:
   3.90316018845008       6.500000000000000E-016  3.000000000000000E-016
   1.95158044646616        3.38023626483711       5.000000000000000E-017
   1.95158044755444        1.12674548342900        3.18691750441891     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03552      0.00000      0.00000
     -0.00000     -0.03552      0.00000
     -0.00000     -0.00000     -0.03552
 NEBCELL: average strain next image
      0.02903      0.00000     -0.00000
     -0.00000      0.02903      0.00000
     -0.00000     -0.00000      0.02903
 NEBCELL: distance previous image
     -0.13641      0.00000      0.00000
     -0.00000     -0.13641      0.00000
     -0.00000     -0.00000     -0.13641
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: distance next image
      0.11147      0.00000     -0.00000
     -0.00000      0.11147      0.00000
     -0.00000     -0.00000      0.11147
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.012740    0.243928
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: springs
     -0.12471      0.00000      0.00000
     -0.00000     -0.12471      0.00000
     -0.00000     -0.00000     -0.12471
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: force vector
     -0.12471      0.00000      0.00000
     -0.00000     -0.12471      0.00000
     -0.00000     -0.00000     -0.12471
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: stress
     -0.12471      0.00000      0.00000
     -0.00000     -0.12471      0.00000
     -0.00000     -0.00000     -0.12471

 NEB: Tangent
 ----------------------------------------------
      0.57281     -0.02596     -0.41378
     -0.57281      0.02596      0.41378

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000002    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000001


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.216003    0.000005    0.000000
 NEBCELL: distance to prev, next image, angle between     0.236266    0.193066  179.999230
 NEBCELL: projections on tangent (spring, REAL)    -0.216003    0.386339

 stress matrix after NEB project (eV)
     -0.12471      0.00000      0.00000
     -0.00000     -0.12471      0.00000
     -0.00000     -0.00000     -0.12471
  FORCES: max atom, RMS     0.000002    0.000002
  FORCE total and by dimension    0.000002    0.000001
  Stress total and by dimension    0.216003    0.124712
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0014
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.4765: real time      0.4778


--------------------------------------- Ionic step       10  -------------------------------------------




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


    POTLOK:  cpu time      0.0146: real time      0.0146
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0415: real time      0.0415
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1009: real time      0.1010

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.9272825E-03  (-0.2410979E-04)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4453358 magnetization 

 Broyden mixing:
  rms(total) = 0.13772E-02    rms(broyden)= 0.13772E-02
  rms(prec ) = 0.36929E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34957852
  Ewald energy   TEWEN  =      -228.23310908
  -Hartree energ DENC   =       -15.79286567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.88281491
  PAW double counting   =       896.10837008     -861.16265058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.25209040
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22990881 eV

  energy without entropy =      -10.22990881  energy(sigma->0) =      -10.22990881


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0961: real time      0.0962

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.3575231E-05  (-0.2806721E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4453684 magnetization 

 Broyden mixing:
  rms(total) = 0.80010E-03    rms(broyden)= 0.80010E-03
  rms(prec ) = 0.21475E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3595
  2.3595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34957852
  Ewald energy   TEWEN  =      -228.23310908
  -Hartree energ DENC   =       -15.78509353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.88301693
  PAW double counting   =       897.07648673     -862.13110355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.24486016
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22990523 eV

  energy without entropy =      -10.22990523  energy(sigma->0) =      -10.22990523


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




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0409: real time      0.0409
     EDDAV:  cpu time      0.0467: real time      0.0467
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1060: real time      0.1061

 eigenvalue-minimisations  :   288
 total energy-change (2. order) : 0.1295890E-05  (-0.4057446E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4454310 magnetization 

 Broyden mixing:
  rms(total) = 0.34304E-03    rms(broyden)= 0.34304E-03
  rms(prec ) = 0.37354E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2411
  2.2701  0.2120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34957852
  Ewald energy   TEWEN  =      -228.23310908
  -Hartree energ DENC   =       -15.77455684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.88318441
  PAW double counting   =       898.44101242     -863.49624349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.23510650
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22990393 eV

  energy without entropy =      -10.22990393  energy(sigma->0) =      -10.22990393


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0927: real time      0.0928

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.3138507E-07  (-0.3634363E-08)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4454310 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34957852
  Ewald energy   TEWEN  =      -228.23310908
  -Hartree energ DENC   =       -15.77463952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.88317110
  PAW double counting   =       898.36523289     -863.42048470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.23519658
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22990397 eV

  energy without entropy =      -10.22990397  energy(sigma->0) =      -10.22990397


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.1202       2 -83.1202
 
 
 
 E-fermi :   6.1647     XC(G=0):  -9.3260     alpha+bet :-11.9326

 val. band max:        5.8947639156   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.5907691790   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6960052634
 Fermi energy:         6.1646806419

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0566      2.00000
      2       5.8948      2.00000
      3       5.8948      2.00000
      4       5.8948      2.00000
      5       8.4145      0.00000
      6       8.4145      0.00000
      7       8.4146      0.00000
      8       9.2312      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6820      2.00000
      2       0.5561      2.00000
      3       4.8885      2.00000
      4       4.8886      2.00000
      5       7.6301      0.00000
      6       9.3562      0.00000
      7       9.3562      0.00000
      8      13.7329      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6820      2.00000
      2       0.5561      2.00000
      3       4.8886      2.00000
      4       4.8886      2.00000
      5       7.6301      0.00000
      6       9.3562      0.00000
      7       9.3562      0.00000
      8      13.7329      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6820      2.00000
      2       0.5561      2.00000
      3       4.8886      2.00000
      4       4.8886      2.00000
      5       7.6301      0.00000
      6       9.3562      0.00000
      7       9.3562      0.00000
      8      13.7329      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6820      2.00000
      2       0.5561      2.00000
      3       4.8886      2.00000
      4       4.8886      2.00000
      5       7.6301      0.00000
      6       9.3562      0.00000
      7       9.3562      0.00000
      8      13.7329      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1555      2.00000
      2       0.8844      2.00000
      3       3.4664      2.00000
      4       3.4664      2.00000
      5       6.5908      0.00000
      6       7.8490      0.00000
      7      13.1232      0.00000
      8      13.1232      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1555      2.00000
      2       0.8844      2.00000
      3       3.4664      2.00000
      4       3.4664      2.00000
      5       6.5908      0.00000
      6       7.8490      0.00000
      7      13.1232      0.00000
      8      13.1232      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1555      2.00000
      2       0.8844      2.00000
      3       3.4664      2.00000
      4       3.4664      2.00000
      5       6.5908      0.00000
      6       7.8490      0.00000
      7      13.1232      0.00000
      8      13.1232      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7967      2.00000
      2      -0.8741      2.00000
      3       1.4698      2.00000
      4       3.7734      2.00000
      5       7.4268      0.00000
      6      11.6706      0.00000
      7      12.3221      0.00000
      8      12.9401      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7967      2.00000
      2      -0.8741      2.00000
      3       1.4698      2.00000
      4       3.7734      2.00000
      5       7.4268      0.00000
      6      11.6706      0.00000
      7      12.3221      0.00000
      8      12.9401      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7967      2.00000
      2      -0.8741      2.00000
      3       1.4698      2.00000
      4       3.7734      2.00000
      5       7.4268      0.00000
      6      11.6706      0.00000
      7      12.3221      0.00000
      8      12.9401      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7967      2.00000
      2      -0.8741      2.00000
      3       1.4698      2.00000
      4       3.7734      2.00000
      5       7.4268      0.00000
      6      11.6706      0.00000
      7      12.3221      0.00000
      8      12.9401      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7967      2.00000
      2      -0.8741      2.00000
      3       1.4698      2.00000
      4       3.7734      2.00000
      5       7.4268      0.00000
      6      11.6706      0.00000
      7      12.3221      0.00000
      8      12.9401      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7967      2.00000
      2      -0.8741      2.00000
      3       1.4698      2.00000
      4       3.7734      2.00000
      5       7.4268      0.00000
      6      11.6706      0.00000
      7      12.3221      0.00000
      8      12.9401      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
 18.403  25.675   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.675  35.826   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.178  -0.000  -0.000   7.785  -0.000  -0.000
 -0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.785  -0.000
  0.000   0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.785
  0.000   0.000   7.785  -0.000  -0.000  14.517  -0.000  -0.000
 -0.000  -0.000  -0.000   7.785  -0.000  -0.000  14.517  -0.000
  0.000   0.000  -0.000  -0.000   7.785  -0.000  -0.000  14.517
 total augmentation occupancy for first ion, spin component:           1
  5.783  -2.196   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -2.196   0.904  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   3.053   0.000   0.000  -0.680  -0.000  -0.000
 -0.000   0.000   0.000   3.053   0.000  -0.000  -0.680   0.000
  0.000  -0.000   0.000   0.000   3.053  -0.000  -0.000  -0.680
 -0.000   0.000  -0.680  -0.000  -0.000   0.162   0.000   0.000
  0.000  -0.000  -0.000  -0.680  -0.000   0.000   0.162  -0.000
 -0.000   0.000  -0.000   0.000  -0.680   0.000  -0.000   0.162


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0039: real time      0.0039
    STRESS:  cpu time      0.0378: real time      0.0378
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0009: real time      0.0009
    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     3.34958     3.34958     3.34958
  Ewald     -76.07773   -76.07774   -76.07774    -0.00000     0.00001     0.00000
  Hartree     5.25823     5.25822     5.25822    -0.00000     0.00000    -0.00000
  E(xc)     -25.47848   -25.47848   -25.47848    -0.00000    -0.00000    -0.00000
  Local     -29.73586   -29.73587   -29.73586     0.00002    -0.00001     0.00001
  n-local    77.02942    77.02942    77.02942     0.00000     0.00000     0.00000
  augment   -11.31404   -11.31403   -11.31402    -0.00001    -0.00000    -0.00001
  Kinetic    57.85216    57.85215    57.85215    -0.00001    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.88328     0.88327     0.88326    -0.00000     0.00000    -0.00000
  in kB      35.20326    35.20290    35.20274    -0.00010     0.00003    -0.00007
  external pressure =       35.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       40.20
      direct lattice vectors                 reciprocal lattice vectors
     3.845147766  0.000000000  0.000000000     0.260068029 -0.150150369 -0.106172326
     1.922574572  3.329996336  0.000000000    -0.000000000  0.300300631 -0.106172307
     1.922574573  1.109998916  3.139551012    -0.000000000  0.000000000  0.318516882

  length of vectors
     3.845147766  3.845148707  3.845149040     0.318516994  0.318516919  0.318516882


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.199E-04 0.129E-04 0.216E-04   0.132E-04 -.100E-04 -.150E-04   0.521E-05 -.345E-05 -.582E-05   -.919E-08 0.167E-06 -.161E-06
   0.199E-04 -.131E-04 -.218E-04   -.132E-04 0.100E-04 0.150E-04   -.520E-05 0.371E-05 0.595E-05   0.104E-07 -.744E-07 0.190E-06
 -----------------------------------------------------------------------------------------------
   0.153E-07 -.199E-06 -.156E-06   -.491E-15 0.152E-16 0.130E-15   0.930E-08 0.257E-06 0.132E-06   0.117E-08 0.921E-07 0.292E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000        -0.000001     -0.000000      0.000001
      1.92257      1.11000      0.78489         0.000001      0.000000     -0.000001
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22990397 eV

  energy  without entropy=      -10.22990397  energy(sigma->0) =      -10.22990397
 d Force = 0.5925619E-13[ 0.555E-13, 0.630E-13]  d Energy =-0.9315023E-03 0.932E-03
 d Force =-0.7946594E-13[-0.119E-12,-0.397E-13]  d Ewald  = 0.8156835E-01-0.816E-01
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.132837164648222       2.000000000000000E-016  0.000000000000000E+000
 -6.641927130655656E-002 -0.115041048271856       1.000000000000000E-016
 -6.641927286012184E-002 -3.834715398796651E-002 -0.108462098772102     
 NEBCELL: dcell_next:
  0.114650208767069       1.000000000000000E-016  0.000000000000000E+000
  5.732441540108923E-002  9.928930422167248E-002  1.000000000000000E-016
  5.732441384752396E-002  3.309629684320958E-002  9.361049544426692E-002
 NEBCELL: havg_prev:
   3.77872918355349       6.999999999999999E-016  3.000000000000000E-016
   1.88936493626797        3.27247581153885       5.000000000000000E-017
   1.88936493704475        1.09082533946162        3.08531996263159     
 NEBCELL: havg_next:
   3.90247287026113       6.500000000000000E-016  3.000000000000000E-016
   1.95123677962179        3.37964098778561       5.000000000000000E-017
   1.95123678039857        1.12654706487721        3.18635625973977     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03516      0.00000      0.00000
     -0.00000     -0.03516      0.00000
     -0.00000     -0.00000     -0.03517
 NEBCELL: average strain next image
      0.02939      0.00000     -0.00000
     -0.00000      0.02938      0.00000
     -0.00000     -0.00000      0.02938
 NEBCELL: distance previous image
     -0.13503      0.00000      0.00000
     -0.00000     -0.13504      0.00000
     -0.00000     -0.00000     -0.13504
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: distance next image
      0.11284      0.00000     -0.00000
     -0.00000      0.11284      0.00000
     -0.00000     -0.00000      0.11284
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.011808    0.242997
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: springs
     -0.11098      0.00000      0.00000
     -0.00000     -0.11098      0.00000
     -0.00000     -0.00000     -0.11098
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: force vector
     -0.11097      0.00000      0.00000
     -0.00000     -0.11098      0.00000
     -0.00000     -0.00000     -0.11098
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: stress
     -0.11097      0.00000      0.00000
     -0.00000     -0.11098      0.00000
     -0.00000     -0.00000     -0.11098

 NEB: Tangent
 ----------------------------------------------
      0.57209     -0.10700     -0.40158
     -0.57209      0.10700      0.40158

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000001    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000002


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.192216    0.000005    0.000000
 NEBCELL: distance to prev, next image, angle between     0.233887    0.195444  179.999274
 NEBCELL: projections on tangent (spring, REAL)    -0.192216    0.398398

 stress matrix after NEB project (eV)
     -0.11097      0.00000      0.00000
     -0.00000     -0.11098      0.00000
     -0.00000     -0.00000     -0.11098
  FORCES: max atom, RMS     0.000002    0.000002
  FORCE total and by dimension    0.000003    0.000002
  Stress total and by dimension    0.192216    0.110979
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0023: real time      0.0023
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.5683: real time      0.5697


--------------------------------------- Ionic step       11  -------------------------------------------




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


    POTLOK:  cpu time      0.0146: real time      0.0146
    SETDIJ:  cpu time      0.0409: real time      0.0409
     EDDAV:  cpu time      0.0416: real time      0.0416
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1009: real time      0.1009

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1150912E-02  (-0.3484573E-04)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4453567 magnetization 

 Broyden mixing:
  rms(total) = 0.19629E-02    rms(broyden)= 0.19629E-02
  rms(prec ) = 0.45283E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35390085
  Ewald energy   TEWEN  =      -228.33123837
  -Hartree energ DENC   =       -15.78130124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87675451
  PAW double counting   =       897.49807210     -862.55352594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.33060164
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22875302 eV

  energy without entropy =      -10.22875302  energy(sigma->0) =      -10.22875302


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




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0148: real time      0.0148
    SETDIJ:  cpu time      0.0409: real time      0.0409
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0963: real time      0.0963

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.5215536E-05  (-0.4170439E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4453955 magnetization 

 Broyden mixing:
  rms(total) = 0.11556E-02    rms(broyden)= 0.11556E-02
  rms(prec ) = 0.26300E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4118
  2.4118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35390085
  Ewald energy   TEWEN  =      -228.33123837
  -Hartree energ DENC   =       -15.77196314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87703118
  PAW double counting   =       898.98433343     -864.04011366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.32187180
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22874781 eV

  energy without entropy =      -10.22874781  energy(sigma->0) =      -10.22874781


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




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0471: real time      0.0471
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1066: real time      0.1066

 eigenvalue-minimisations  :   288
 total energy-change (2. order) : 0.2113052E-05  (-0.5917481E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4454701 magnetization 

 Broyden mixing:
  rms(total) = 0.38486E-03    rms(broyden)= 0.38486E-03
  rms(prec ) = 0.41950E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3062
  2.2472  0.3652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35390085
  Ewald energy   TEWEN  =      -228.33123837
  -Hartree energ DENC   =       -15.75936111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87727680
  PAW double counting   =       901.10143457     -866.15784332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.31014603
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22874569 eV

  energy without entropy =      -10.22874569  energy(sigma->0) =      -10.22874569


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0148: real time      0.0148
    SETDIJ:  cpu time      0.0409: real time      0.0409
     EDDAV:  cpu time      0.0378: real time      0.0378
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0936: real time      0.0937

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.4670005E-07  (-0.5396151E-08)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4454701 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35390085
  Ewald energy   TEWEN  =      -228.33123837
  -Hartree energ DENC   =       -15.75953367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87725443
  PAW double counting   =       900.97902153     -866.03546167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.31032758
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22874574 eV

  energy without entropy =      -10.22874574  energy(sigma->0) =      -10.22874574


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.1055       2 -83.1055
 
 
 
 E-fermi :   6.1774     XC(G=0):  -9.3310     alpha+bet :-11.9480

 val. band max:        5.9078474423   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6018825027   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6940350604
 Fermi energy:         6.1774134232

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0524      2.00000
      2       5.9078      2.00000
      3       5.9078      2.00000
      4       5.9078      2.00000
      5       8.4281      0.00000
      6       8.4281      0.00000
      7       8.4281      0.00000
      8       9.2591      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6761      2.00000
      2       0.5653      2.00000
      3       4.9006      2.00000
      4       4.9006      2.00000
      5       7.6476      0.00000
      6       9.3694      0.00000
      7       9.3694      0.00000
      8      13.7510      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6761      2.00000
      2       0.5653      2.00000
      3       4.9006      2.00000
      4       4.9006      2.00000
      5       7.6476      0.00000
      6       9.3694      0.00000
      7       9.3694      0.00000
      8      13.7510      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6761      2.00000
      2       0.5653      2.00000
      3       4.9006      2.00000
      4       4.9006      2.00000
      5       7.6476      0.00000
      6       9.3694      0.00000
      7       9.3694      0.00000
      8      13.7510      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6761      2.00000
      2       0.5653      2.00000
      3       4.9006      2.00000
      4       4.9006      2.00000
      5       7.6476      0.00000
      6       9.3694      0.00000
      7       9.3694      0.00000
      8      13.7510      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1492      2.00000
      2       0.8963      2.00000
      3       3.4765      2.00000
      4       3.4765      2.00000
      5       6.6019      0.00000
      6       7.8601      0.00000
      7      13.1419      0.00000
      8      13.1419      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1492      2.00000
      2       0.8963      2.00000
      3       3.4765      2.00000
      4       3.4765      2.00000
      5       6.6019      0.00000
      6       7.8601      0.00000
      7      13.1419      0.00000
      8      13.1419      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1492      2.00000
      2       0.8963      2.00000
      3       3.4765      2.00000
      4       3.4765      2.00000
      5       6.6019      0.00000
      6       7.8601      0.00000
      7      13.1419      0.00000
      8      13.1419      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7884      2.00000
      2      -0.8644      2.00000
      3       1.4767      2.00000
      4       3.7839      2.00000
      5       7.4386      0.00000
      6      11.6849      0.00000
      7      12.3395      0.00000
      8      12.9598      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7884      2.00000
      2      -0.8644      2.00000
      3       1.4767      2.00000
      4       3.7839      2.00000
      5       7.4386      0.00000
      6      11.6849      0.00000
      7      12.3395      0.00000
      8      12.9598      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7884      2.00000
      2      -0.8644      2.00000
      3       1.4767      2.00000
      4       3.7839      2.00000
      5       7.4386      0.00000
      6      11.6849      0.00000
      7      12.3395      0.00000
      8      12.9598      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7884      2.00000
      2      -0.8644      2.00000
      3       1.4767      2.00000
      4       3.7839      2.00000
      5       7.4386      0.00000
      6      11.6849      0.00000
      7      12.3395      0.00000
      8      12.9598      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7884      2.00000
      2      -0.8644      2.00000
      3       1.4767      2.00000
      4       3.7839      2.00000
      5       7.4386      0.00000
      6      11.6849      0.00000
      7      12.3395      0.00000
      8      12.9598      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7884      2.00000
      2      -0.8644      2.00000
      3       1.4767      2.00000
      4       3.7839      2.00000
      5       7.4386      0.00000
      6      11.6849      0.00000
      7      12.3395      0.00000
      8      12.9598      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
 18.401  25.673  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 25.673  35.823  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.178  -0.000  -0.000   7.785  -0.000  -0.000
 -0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.785  -0.000
  0.000   0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.785
 -0.000  -0.000   7.785  -0.000  -0.000  14.517  -0.000  -0.000
 -0.000  -0.000  -0.000   7.785  -0.000  -0.000  14.517  -0.000
  0.000   0.000  -0.000  -0.000   7.785  -0.000  -0.000  14.517
 total augmentation occupancy for first ion, spin component:           1
  5.795  -2.203   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -2.203   0.907  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   3.058   0.000   0.000  -0.682  -0.000  -0.000
  0.000  -0.000   0.000   3.058   0.000  -0.000  -0.682  -0.000
 -0.000   0.000   0.000   0.000   3.058  -0.000  -0.000  -0.682
 -0.000   0.000  -0.682  -0.000  -0.000   0.162   0.000   0.000
 -0.000   0.000  -0.000  -0.682  -0.000   0.000   0.162   0.000
  0.000  -0.000  -0.000  -0.000  -0.682   0.000   0.000   0.162


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0380: real time      0.0380
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0009: real time      0.0009
    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     3.35390     3.35390     3.35390
  Ewald     -76.11045   -76.11044   -76.11045    -0.00000     0.00001    -0.00000
  Hartree     5.25318     5.25318     5.25318    -0.00000     0.00000    -0.00000
  E(xc)     -25.48614   -25.48614   -25.48614    -0.00000    -0.00000    -0.00000
  Local     -29.71878   -29.71879   -29.71878     0.00002    -0.00001     0.00001
  n-local    77.05519    77.05519    77.05519     0.00000     0.00000     0.00000
  augment   -11.31456   -11.31454   -11.31454    -0.00001    -0.00000    -0.00001
  Kinetic    57.88312    57.88311    57.88311    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.91548     0.91547     0.91546    -0.00000     0.00000    -0.00000
  in kB      36.53363    36.53336    36.53317    -0.00010     0.00001    -0.00007
  external pressure =       36.53 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       40.15
      direct lattice vectors                 reciprocal lattice vectors
     3.843495328  0.000000000  0.000000000     0.260179840 -0.150214926 -0.106217974
     1.921748331  3.328565192  0.000000000    -0.000000000  0.300429747 -0.106217959
     1.921748332  1.109521880  3.138201689    -0.000000000  0.000000000  0.318653834

  length of vectors
     3.843495328  3.843496180  3.843496494     0.318653937  0.318653869  0.318653834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.200E-04 0.921E-05 0.194E-04   0.133E-04 -.721E-05 -.136E-04   0.557E-05 -.174E-05 -.530E-05   0.193E-07 0.142E-06 -.700E-07
   0.198E-04 -.106E-04 -.194E-04   -.133E-04 0.721E-05 0.136E-04   -.538E-05 0.303E-05 0.527E-05   0.328E-07 0.231E-06 0.599E-07
 -----------------------------------------------------------------------------------------------
   -.198E-06 -.139E-05 0.492E-07   -.234E-15 -.714E-16 0.143E-15   0.189E-06 0.129E-05 -.273E-07   0.521E-07 0.373E-06 -.101E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000        -0.000001      0.000000      0.000000
      1.92175      1.10952      0.78455         0.000001     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22874574 eV

  energy  without entropy=      -10.22874574  energy(sigma->0) =      -10.22874574
 d Force = 0.5316663E-13[ 0.323E-13, 0.740E-13]  d Energy =-0.1158226E-02 0.116E-02
 d Force =-0.3737849E-12[-0.411E-12,-0.336E-12]  d Ewald  = 0.9812928E-01-0.981E-01
 


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


    POTLOK:  cpu time      0.0555: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.131184726805042       2.000000000000000E-016  0.000000000000000E+000
 -6.559303038179642E-002 -0.113609904584424       1.000000000000000E-016
 -6.559303139747064E-002 -3.787011753788772E-002 -0.107112776010066     
 NEBCELL: dcell_next:
  0.116302646610249       1.000000000000000E-016  0.000000000000000E+000
  5.815065632584937E-002  0.100720447909105       1.000000000000000E-016
  5.815065531017516E-002  3.357333329328838E-002  9.495981820630250E-002
 NEBCELL: havg_prev:
   3.77790296463190       6.999999999999999E-016  3.000000000000000E-016
   1.88895181580559        3.27176023969513       5.000000000000000E-017
   1.88895181631342        1.09058682123659        3.08464530125057     
 NEBCELL: havg_next:
   3.90164665133954       6.500000000000000E-016  3.000000000000000E-016
   1.95082365915941        3.37892541594190       5.000000000000000E-017
   1.95082365966725        1.12630854665217        3.18568159835875     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03473      0.00000      0.00000
     -0.00000     -0.03473      0.00000
     -0.00000     -0.00000     -0.03473
 NEBCELL: average strain next image
      0.02982      0.00000     -0.00000
     -0.00000      0.02982      0.00000
     -0.00000     -0.00000      0.02981
 NEBCELL: distance previous image
     -0.13338      0.00000      0.00000
     -0.00000     -0.13338      0.00000
     -0.00000     -0.00000     -0.13338
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: distance next image
      0.11449      0.00000     -0.00000
     -0.00000      0.11449      0.00000
     -0.00000     -0.00000      0.11449
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.010650    0.241839
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: springs
     -0.09446      0.00000      0.00000
     -0.00000     -0.09446      0.00000
     -0.00000     -0.00000     -0.09446
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: force vector
     -0.09446      0.00000      0.00000
     -0.00000     -0.09446      0.00000
     -0.00000     -0.00000     -0.09446
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: stress
     -0.09446      0.00000      0.00000
     -0.00000     -0.09446      0.00000
     -0.00000     -0.00000     -0.09446

 NEB: Tangent
 ----------------------------------------------
      0.55726     -0.20110     -0.38603
     -0.55726      0.20110      0.38603

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000002


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.163611    0.000005    0.000000
 NEBCELL: distance to prev, next image, angle between     0.231027    0.198304  179.999323
 NEBCELL: projections on tangent (spring, REAL)    -0.163611    0.412922

 stress matrix after NEB project (eV)
     -0.09446      0.00000      0.00000
     -0.00000     -0.09446      0.00000
     -0.00000     -0.00000     -0.09446
  FORCES: max atom, RMS     0.000002    0.000002
  FORCE total and by dimension    0.000002    0.000001
  Stress total and by dimension    0.163611    0.094463
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0014
    WAVPRE:  cpu time      0.0022: real time      0.0022
    FEWALD:  cpu time      0.0009: real time      0.0010
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.5699: real time      0.5713


--------------------------------------- Ionic step       12  -------------------------------------------




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


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0409: real time      0.0409
     EDDAV:  cpu time      0.0416: real time      0.0416
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1007: real time      0.1007

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1365749E-02  (-0.4553551E-04)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4453856 magnetization 

 Broyden mixing:
  rms(total) = 0.22126E-02    rms(broyden)= 0.22126E-02
  rms(prec ) = 0.51725E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35885053
  Ewald energy   TEWEN  =      -228.44350673
  -Hartree energ DENC   =       -15.76717034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86990770
  PAW double counting   =       900.12305093     -865.17972822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.41953913
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22737994 eV

  energy without entropy =      -10.22737994  energy(sigma->0) =      -10.22737994


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0148: real time      0.0148
    SETDIJ:  cpu time      0.0409: real time      0.0409
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0964: real time      0.0965

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.6915096E-05  (-0.5461871E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4454299 magnetization 

 Broyden mixing:
  rms(total) = 0.13012E-02    rms(broyden)= 0.13012E-02
  rms(prec ) = 0.30032E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4075
  2.4075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35885053
  Ewald energy   TEWEN  =      -228.44350673
  -Hartree energ DENC   =       -15.75648073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87022584
  PAW double counting   =       901.79237400     -866.84942380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.40954710
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22737303 eV

  energy without entropy =      -10.22737303  energy(sigma->0) =      -10.22737303


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




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0444: real time      0.0444
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1041: real time      0.1042

 eigenvalue-minimisations  :   272
 total energy-change (2. order) : 0.2926959E-05  (-0.7750088E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4455153 magnetization 

 Broyden mixing:
  rms(total) = 0.43989E-03    rms(broyden)= 0.43989E-03
  rms(prec ) = 0.47960E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3022
  2.2475  0.3569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35885053
  Ewald energy   TEWEN  =      -228.44350673
  -Hartree energ DENC   =       -15.74206480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87050870
  PAW double counting   =       904.16832234     -869.22608983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.39613463
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22737010 eV

  energy without entropy =      -10.22737010  energy(sigma->0) =      -10.22737010


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0409: real time      0.0409
     EDDAV:  cpu time      0.0379: real time      0.0379
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0936: real time      0.0937

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.5477250E-07  (-0.7442617E-08)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4455153 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35885053
  Ewald energy   TEWEN  =      -228.44350673
  -Hartree energ DENC   =       -15.74225550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87048344
  PAW double counting   =       904.03061091     -869.08841426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.39633589
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22737016 eV

  energy without entropy =      -10.22737016  energy(sigma->0) =      -10.22737016


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0887       2 -83.0887
 
 
 
 E-fermi :   6.1920     XC(G=0):  -9.3368     alpha+bet :-11.9657

 val. band max:        5.9228257929   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6146115069   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6917857140
 Fermi energy:         6.1919711411

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0476      2.00000
      2       5.9228      2.00000
      3       5.9228      2.00000
      4       5.9228      2.00000
      5       8.4436      0.00000
      6       8.4436      0.00000
      7       8.4436      0.00000
      8       9.2911      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6694      2.00000
      2       0.5758      2.00000
      3       4.9144      2.00000
      4       4.9144      2.00000
      5       7.6677      0.00000
      6       9.3846      0.00000
      7       9.3846      0.00000
      8      13.7716      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6694      2.00000
      2       0.5758      2.00000
      3       4.9144      2.00000
      4       4.9144      2.00000
      5       7.6677      0.00000
      6       9.3846      0.00000
      7       9.3846      0.00000
      8      13.7716      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6694      2.00000
      2       0.5758      2.00000
      3       4.9144      2.00000
      4       4.9144      2.00000
      5       7.6677      0.00000
      6       9.3846      0.00000
      7       9.3846      0.00000
      8      13.7716      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6694      2.00000
      2       0.5758      2.00000
      3       4.9144      2.00000
      4       4.9144      2.00000
      5       7.6677      0.00000
      6       9.3846      0.00000
      7       9.3846      0.00000
      8      13.7716      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1419      2.00000
      2       0.9100      2.00000
      3       3.4880      2.00000
      4       3.4881      2.00000
      5       6.6146      0.00000
      6       7.8728      0.00000
      7      13.1633      0.00000
      8      13.1633      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1419      2.00000
      2       0.9100      2.00000
      3       3.4880      2.00000
      4       3.4881      2.00000
      5       6.6146      0.00000
      6       7.8728      0.00000
      7      13.1633      0.00000
      8      13.1633      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1419      2.00000
      2       0.9100      2.00000
      3       3.4880      2.00000
      4       3.4880      2.00000
      5       6.6146      0.00000
      6       7.8728      0.00000
      7      13.1633      0.00000
      8      13.1633      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7788      2.00000
      2      -0.8533      2.00000
      3       1.4846      2.00000
      4       3.7960      2.00000
      5       7.4520      0.00000
      6      11.7014      0.00000
      7      12.3594      0.00000
      8      12.9824      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7788      2.00000
      2      -0.8533      2.00000
      3       1.4846      2.00000
      4       3.7960      2.00000
      5       7.4520      0.00000
      6      11.7014      0.00000
      7      12.3594      0.00000
      8      12.9824      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7788      2.00000
      2      -0.8533      2.00000
      3       1.4846      2.00000
      4       3.7960      2.00000
      5       7.4520      0.00000
      6      11.7014      0.00000
      7      12.3594      0.00000
      8      12.9824      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7788      2.00000
      2      -0.8533      2.00000
      3       1.4846      2.00000
      4       3.7960      2.00000
      5       7.4520      0.00000
      6      11.7014      0.00000
      7      12.3594      0.00000
      8      12.9824      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7788      2.00000
      2      -0.8533      2.00000
      3       1.4846      2.00000
      4       3.7960      2.00000
      5       7.4520      0.00000
      6      11.7014      0.00000
      7      12.3594      0.00000
      8      12.9824      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7788      2.00000
      2      -0.8533      2.00000
      3       1.4846      2.00000
      4       3.7960      2.00000
      5       7.4520      0.00000
      6      11.7014      0.00000
      7      12.3594      0.00000
      8      12.9824      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
 18.400  25.671  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 25.671  35.819  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.178  -0.000  -0.000   7.784  -0.000  -0.000
 -0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.784  -0.000
  0.000   0.000  -0.000  -0.000   4.178  -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
  5.808  -2.210   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -2.210   0.911  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   3.064  -0.000   0.000  -0.683   0.000  -0.000
  0.000  -0.000  -0.000   3.064   0.000   0.000  -0.683  -0.000
 -0.000   0.000   0.000   0.000   3.064  -0.000  -0.000  -0.683
 -0.000   0.000  -0.683   0.000  -0.000   0.163  -0.000   0.000
 -0.000   0.000   0.000  -0.683  -0.000  -0.000   0.163   0.000
  0.000  -0.000  -0.000  -0.000  -0.683   0.000   0.000   0.163


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0039: real time      0.0039
    STRESS:  cpu time      0.0378: real time      0.0378
    FORCOR:  cpu time      0.0151: real time      0.0151
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0009: real time      0.0009
    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     3.35885     3.35885     3.35885
  Ewald     -76.14787   -76.14786   -76.14788    -0.00000     0.00000    -0.00000
  Hartree     5.24742     5.24742     5.24742    -0.00000     0.00000    -0.00000
  E(xc)     -25.49490   -25.49490   -25.49490    -0.00000    -0.00000    -0.00000
  Local     -29.69928   -29.69931   -29.69929     0.00002    -0.00000     0.00001
  n-local    77.08487    77.08487    77.08487    -0.00000     0.00000    -0.00000
  augment   -11.31517   -11.31515   -11.31515    -0.00001    -0.00000    -0.00001
  Kinetic    57.91860    57.91859    57.91859    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.95252     0.95251     0.95250    -0.00000     0.00000    -0.00000
  in kB      38.06790    38.06763    38.06742    -0.00010     0.00002    -0.00007
  external pressure =       38.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       40.09
      direct lattice vectors                 reciprocal lattice vectors
     3.841606534  0.000000000  0.000000000     0.260307762 -0.150288784 -0.106270201
     1.920803907  3.326929350  0.000000000    -0.000000000  0.300577468 -0.106270188
     1.920803907  1.108976609  3.136659371    -0.000000000  0.000000000  0.318810518

  length of vectors
     3.841606534  3.841607287  3.841607577     0.318810610  0.318810550  0.318810518


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.196E-04 0.440E-05 0.157E-04   0.134E-04 -.430E-05 -.119E-04   0.559E-05 0.362E-07 -.413E-05   0.339E-08 0.410E-06 0.220E-06
   0.195E-04 -.477E-05 -.157E-04   -.134E-04 0.430E-05 0.119E-04   -.551E-05 0.448E-06 0.405E-05   0.156E-07 -.271E-06 -.213E-06
 -----------------------------------------------------------------------------------------------
   -.526E-07 -.368E-06 0.325E-07   0.631E-15 0.119E-15 -.471E-16   0.743E-07 0.484E-06 -.753E-07   0.190E-07 0.139E-06 0.716E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000        -0.000001      0.000000     -0.000000
      1.92080      1.10898      0.78416         0.000001     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22737016 eV

  energy  without entropy=      -10.22737016  energy(sigma->0) =      -10.22737016
 d Force = 0.2399157E-13[ 0.581E-14, 0.422E-13]  d Energy =-0.1375583E-02 0.138E-02
 d Force =-0.5955746E-12[-0.628E-12,-0.563E-12]  d Ewald  = 0.1122684E+00-0.112E+00
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.129295932964956       2.000000000000000E-016  0.000000000000000E+000
 -6.464860617578871E-002 -0.111974062532747       1.000000000000000E-016
 -6.464860663383987E-002 -3.732484697702954E-002 -0.105570457498719     
 NEBCELL: dcell_next:
  0.118191440450335       1.000000000000000E-016  0.000000000000000E+000
  5.909508053185708E-002  0.102356289960781       1.000000000000000E-016
  5.909508007380593E-002  3.411860385414656E-002  9.650213671764973E-002
 NEBCELL: havg_prev:
   3.77695856771185       6.999999999999999E-016  3.000000000000000E-016
   1.88847960370258        3.27094231866930       5.000000000000000E-017
   1.88847960393161        1.09031418595616        3.08387414199490     
 NEBCELL: havg_next:
   3.90070225441950       6.500000000000000E-016  3.000000000000000E-016
   1.95035144705640        3.37810749491606       5.000000000000000E-017
   1.95035144728543        1.12603591137174        3.18491043910308     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03424      0.00000      0.00000
     -0.00000     -0.03424      0.00000
     -0.00000     -0.00000     -0.03424
 NEBCELL: average strain next image
      0.03031      0.00000     -0.00000
     -0.00000      0.03031      0.00000
     -0.00000     -0.00000      0.03031
 NEBCELL: distance previous image
     -0.13149      0.00000      0.00000
     -0.00000     -0.13149      0.00000
     -0.00000     -0.00000     -0.13149
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: distance next image
      0.11638      0.00000     -0.00000
     -0.00000      0.11638      0.00000
     -0.00000     -0.00000      0.11638
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.009274    0.240463
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: springs
     -0.07557      0.00000      0.00000
     -0.00000     -0.07557      0.00000
     -0.00000     -0.00000     -0.07557
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: force vector
     -0.07557      0.00000      0.00000
     -0.00000     -0.07557      0.00000
     -0.00000     -0.00000     -0.07558
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: stress
     -0.07557      0.00000      0.00000
     -0.00000     -0.07557      0.00000
     -0.00000     -0.00000     -0.07558

 NEB: Tangent
 ----------------------------------------------
      0.52394     -0.30931     -0.36031
     -0.52394      0.30931      0.36031

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000001    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000001


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.130898    0.000005    0.000000
 NEBCELL: distance to prev, next image, angle between     0.227755    0.201575  179.999377
 NEBCELL: projections on tangent (spring, REAL)    -0.130898    0.429629

 stress matrix after NEB project (eV)
     -0.07557      0.00000      0.00000
     -0.00000     -0.07557      0.00000
     -0.00000     -0.00000     -0.07558
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000001    0.000001
  Stress total and by dimension    0.130898    0.075577
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.5674: real time      0.5691


--------------------------------------- Ionic step       13  -------------------------------------------




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


    POTLOK:  cpu time      0.0144: real time      0.0145
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0416: real time      0.0416
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1008: real time      0.1009

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1565165E-02  (-0.5511957E-04)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4454233 magnetization 

 Broyden mixing:
  rms(total) = 0.24476E-02    rms(broyden)= 0.24475E-02
  rms(prec ) = 0.56969E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36430675
  Ewald energy   TEWEN  =      -228.56713684
  -Hartree energ DENC   =       -15.75064410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86238906
  PAW double counting   =       903.02825518     -868.08633007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.51664074
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22580494 eV

  energy without entropy =      -10.22580494  energy(sigma->0) =      -10.22580494


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0966: real time      0.0967

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.8423217E-05  (-0.6616651E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4454720 magnetization 

 Broyden mixing:
  rms(total) = 0.14399E-02    rms(broyden)= 0.14399E-02
  rms(prec ) = 0.33076E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4091
  2.4091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36430675
  Ewald energy   TEWEN  =      -228.56713684
  -Hartree energ DENC   =       -15.73888787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86273889
  PAW double counting   =       904.88095791     -869.93944468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.50565464
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22579651 eV

  energy without entropy =      -10.22579651  energy(sigma->0) =      -10.22579651


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0414: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1008: real time      0.1009

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.3651620E-05  (-0.9374111E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4455659 magnetization 

 Broyden mixing:
  rms(total) = 0.48129E-03    rms(broyden)= 0.48129E-03
  rms(prec ) = 0.52504E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3046
  2.2466  0.3626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36430675
  Ewald energy   TEWEN  =      -228.56713684
  -Hartree energ DENC   =       -15.72303719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86304944
  PAW double counting   =       907.51887702     -872.57815619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.49091057
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22579286 eV

  energy without entropy =      -10.22579286  energy(sigma->0) =      -10.22579286


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0146: real time      0.0147
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0379: real time      0.0379
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0936: real time      0.0937

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.6227867E-07  (-0.9453246E-08)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4455659 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36430675
  Ewald energy   TEWEN  =      -228.56713684
  -Hartree energ DENC   =       -15.72325083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86302128
  PAW double counting   =       907.36527615     -872.42459528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.49113595
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22579292 eV

  energy without entropy =      -10.22579292  energy(sigma->0) =      -10.22579292


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0701       2 -83.0701
 
 
 
 E-fermi :   6.2080     XC(G=0):  -9.3432     alpha+bet :-11.9851

 val. band max:        5.9393360977   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6286355228   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6892994251
 Fermi energy:         6.2079754675

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0424      2.00000
      2       5.9393      2.00000
      3       5.9393      2.00000
      4       5.9393      2.00000
      5       8.4607      0.00000
      6       8.4607      0.00000
      7       8.4607      0.00000
      8       9.3263      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6621      2.00000
      2       0.5874      2.00000
      3       4.9296      2.00000
      4       4.9296      2.00000
      5       7.6899      0.00000
      6       9.4013      0.00000
      7       9.4013      0.00000
      8      13.7942      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6621      2.00000
      2       0.5874      2.00000
      3       4.9296      2.00000
      4       4.9296      2.00000
      5       7.6899      0.00000
      6       9.4013      0.00000
      7       9.4013      0.00000
      8      13.7942      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6621      2.00000
      2       0.5874      2.00000
      3       4.9296      2.00000
      4       4.9296      2.00000
      5       7.6899      0.00000
      6       9.4013      0.00000
      7       9.4013      0.00000
      8      13.7942      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6621      2.00000
      2       0.5874      2.00000
      3       4.9296      2.00000
      4       4.9296      2.00000
      5       7.6899      0.00000
      6       9.4013      0.00000
      7       9.4013      0.00000
      8      13.7942      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1340      2.00000
      2       0.9251      2.00000
      3       3.5008      2.00000
      4       3.5008      2.00000
      5       6.6286      0.00000
      6       7.8868      0.00000
      7      13.1869      0.00000
      8      13.1869      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1340      2.00000
      2       0.9251      2.00000
      3       3.5008      2.00000
      4       3.5008      2.00000
      5       6.6286      0.00000
      6       7.8868      0.00000
      7      13.1869      0.00000
      8      13.1869      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1340      2.00000
      2       0.9251      2.00000
      3       3.5008      2.00000
      4       3.5008      2.00000
      5       6.6286      0.00000
      6       7.8868      0.00000
      7      13.1869      0.00000
      8      13.1869      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7682      2.00000
      2      -0.8410      2.00000
      3       1.4933      2.00000
      4       3.8093      2.00000
      5       7.4668      0.00000
      6      11.7195      0.00000
      7      12.3814      0.00000
      8      13.0073      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7682      2.00000
      2      -0.8410      2.00000
      3       1.4933      2.00000
      4       3.8093      2.00000
      5       7.4668      0.00000
      6      11.7194      0.00000
      7      12.3814      0.00000
      8      13.0073      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7682      2.00000
      2      -0.8410      2.00000
      3       1.4933      2.00000
      4       3.8093      2.00000
      5       7.4668      0.00000
      6      11.7195      0.00000
      7      12.3814      0.00000
      8      13.0073      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7682      2.00000
      2      -0.8410      2.00000
      3       1.4933      2.00000
      4       3.8093      2.00000
      5       7.4668      0.00000
      6      11.7194      0.00000
      7      12.3814      0.00000
      8      13.0073      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7682      2.00000
      2      -0.8410      2.00000
      3       1.4933      2.00000
      4       3.8093      2.00000
      5       7.4668      0.00000
      6      11.7194      0.00000
      7      12.3814      0.00000
      8      13.0073      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7682      2.00000
      2      -0.8410      2.00000
      3       1.4933      2.00000
      4       3.8093      2.00000
      5       7.4668      0.00000
      6      11.7195      0.00000
      7      12.3814      0.00000
      8      13.0073      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  14.515  -0.000  -0.000
 -0.000  -0.000  -0.000   7.784  -0.000  -0.000  14.515  -0.000
  0.000   0.000  -0.000  -0.000   7.784  -0.000  -0.000  14.515
 total augmentation occupancy for first ion, spin component:           1
  5.823  -2.218  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -2.218   0.915   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   3.070   0.000   0.000  -0.685  -0.000  -0.000
  0.000  -0.000   0.000   3.070   0.000  -0.000  -0.685  -0.000
 -0.000   0.000   0.000   0.000   3.070  -0.000  -0.000  -0.685
  0.000  -0.000  -0.685  -0.000  -0.000   0.163   0.000   0.000
 -0.000   0.000  -0.000  -0.685  -0.000   0.000   0.163   0.000
  0.000  -0.000  -0.000  -0.000  -0.685   0.000   0.000   0.163


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0039: real time      0.0039
    STRESS:  cpu time      0.0379: real time      0.0379
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0009: real time      0.0009
    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     3.36431     3.36431     3.36431
  Ewald     -76.18909   -76.18907   -76.18909    -0.00000     0.00000    -0.00000
  Hartree     5.24109     5.24109     5.24109    -0.00000     0.00000    -0.00000
  E(xc)     -25.50456   -25.50456   -25.50456    -0.00000    -0.00000    -0.00000
  Local     -29.67786   -29.67789   -29.67787     0.00002     0.00000     0.00001
  n-local    77.11764    77.11764    77.11764    -0.00000    -0.00000    -0.00000
  augment   -11.31586   -11.31585   -11.31584    -0.00001    -0.00000    -0.00001
  Kinetic    57.95771    57.95770    57.95770    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.99338     0.99338     0.99337    -0.00000    -0.00000    -0.00000
  in kB      39.76561    39.76546    39.76526    -0.00011    -0.00002    -0.00007
  external pressure =       39.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       40.02
      direct lattice vectors                 reciprocal lattice vectors
     3.839528735  0.000000000  0.000000000     0.260448630 -0.150370116 -0.106327712
     1.919764972  3.325129819  0.000000000    -0.000000000  0.300740138 -0.106327702
     1.919764972  1.108376773  3.134962720    -0.000000000  0.000000000  0.318983060

  length of vectors
     3.839528735  3.839529381  3.839529642     0.318983139  0.318983089  0.318983060


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.192E-04 0.201E-05 0.133E-04   0.134E-04 -.157E-05 -.100E-04   0.574E-05 0.104E-05 -.323E-05   -.109E-07 0.358E-06 0.224E-06
   0.192E-04 -.222E-05 -.135E-04   -.134E-04 0.157E-05 0.100E-04   -.570E-05 -.781E-06 0.335E-05   0.229E-07 -.263E-06 -.182E-06
 -----------------------------------------------------------------------------------------------
   -.241E-07 -.208E-06 -.153E-06   0.152E-15 -.470E-16 0.450E-16   0.350E-07 0.260E-06 0.121E-06   0.120E-07 0.953E-07 0.421E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000        -0.000000      0.000002      0.000000
      1.91976      1.10838      0.78374         0.000000     -0.000002     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22579292 eV

  energy  without entropy=      -10.22579292  energy(sigma->0) =      -10.22579292
 d Force =-0.9836783E-14[-0.333E-13, 0.136E-13]  d Energy =-0.1577233E-02 0.158E-02
 d Force =-0.7356865E-12[-0.750E-12,-0.722E-12]  d Ewald  = 0.1236301E+00-0.124E+00
 


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


    POTLOK:  cpu time      0.0554: real time      0.0554


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


 NEBCELL: dcell_prev:
 -0.127218134095952       2.000000000000000E-016  0.000000000000000E+000
 -6.360967187049793E-002 -0.110174532040423       1.000000000000000E-016
 -6.360967184679645E-002 -3.672501006222006E-002 -0.103873806576303     
 NEBCELL: dcell_next:
  0.120269239319340       1.000000000000000E-016  0.000000000000000E+000
  6.013401483714786E-002  0.104155820453105       1.000000000000000E-016
  6.013401486084935E-002  3.471844076895603E-002  9.819878764006562E-002
 NEBCELL: havg_prev:
   3.77591966827735       6.999999999999999E-016  3.000000000000000E-016
   1.88796013654994        3.27004255342313       5.000000000000000E-017
   1.88796013653809        1.09001426749875        3.08302581653369     
 NEBCELL: havg_next:
   3.89966335498500       6.500000000000000E-016  3.000000000000000E-016
   1.94983197990376        3.37720772966990       5.000000000000000E-017
   1.94983197989191        1.12573599291434        3.18406211364187     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03370      0.00000      0.00000
     -0.00000     -0.03370      0.00000
     -0.00000     -0.00000     -0.03370
 NEBCELL: average strain next image
      0.03085      0.00000     -0.00000
     -0.00000      0.03085      0.00000
     -0.00000     -0.00000      0.03085
 NEBCELL: distance previous image
     -0.12942      0.00000      0.00000
     -0.00000     -0.12942      0.00000
     -0.00000     -0.00000     -0.12942
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: distance next image
      0.11846      0.00000     -0.00000
     -0.00000      0.11846      0.00000
     -0.00000     -0.00000      0.11846
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.007697    0.238886
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: springs
     -0.05479      0.00000      0.00000
     -0.00000     -0.05479      0.00000
     -0.00000     -0.00000     -0.05479
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: force vector
     -0.05479      0.00000      0.00000
     -0.00000     -0.05479      0.00000
     -0.00000     -0.00000     -0.05479
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: stress
     -0.05479      0.00000      0.00000
     -0.00000     -0.05479      0.00000
     -0.00000     -0.00000     -0.05479

 NEB: Tangent
 ----------------------------------------------
      0.46625     -0.41415     -0.33330
     -0.46625      0.41415      0.33330

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000002    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000002


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.094894    0.000005    0.000000
 NEBCELL: distance to prev, next image, angle between     0.224155    0.205176  179.999436
 NEBCELL: projections on tangent (spring, REAL)    -0.094894    0.448062

 stress matrix after NEB project (eV)
     -0.05479      0.00000      0.00000
     -0.00000     -0.05479      0.00000
     -0.00000     -0.00000     -0.05479
  FORCES: max atom, RMS     0.000002    0.000002
  FORCE total and by dimension    0.000003    0.000002
  Stress total and by dimension    0.094894    0.054789
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0024: real time      0.0024
     LOOP+:  cpu time      0.5643: real time      0.5660


--------------------------------------- Ionic step       14  -------------------------------------------




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


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0409: real time      0.0409
     EDDAV:  cpu time      0.0418: real time      0.0418
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1010: real time      0.1011

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1741498E-02  (-0.6263813E-04)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4454689 magnetization 

 Broyden mixing:
  rms(total) = 0.26178E-02    rms(broyden)= 0.26178E-02
  rms(prec ) = 0.60783E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37013560
  Ewald energy   TEWEN  =      -228.69906248
  -Hartree energ DENC   =       -15.73217898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.85438037
  PAW double counting   =       906.26130598     -871.32092261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.61955904
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22405136 eV

  energy without entropy =      -10.22405136  energy(sigma->0) =      -10.22405136


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0408: real time      0.0408
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0962: real time      0.0962

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.9609974E-05  (-0.7526464E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4455208 magnetization 

 Broyden mixing:
  rms(total) = 0.15406E-02    rms(broyden)= 0.15406E-02
  rms(prec ) = 0.35289E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4103
  2.4103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37013560
  Ewald energy   TEWEN  =      -228.69906248
  -Hartree energ DENC   =       -15.71964984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.85475320
  PAW double counting   =       908.24806974     -873.30812808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.60785404
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22404175 eV

  energy without entropy =      -10.22404175  energy(sigma->0) =      -10.22404175


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0148: real time      0.0148
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0415: real time      0.0415
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1010: real time      0.1011

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.4224701E-05  (-0.1065177E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456208 magnetization 

 Broyden mixing:
  rms(total) = 0.51305E-03    rms(broyden)= 0.51305E-03
  rms(prec ) = 0.55979E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3056
  2.2463  0.3649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37013560
  Ewald energy   TEWEN  =      -228.69906248
  -Hartree energ DENC   =       -15.70276101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.85508377
  PAW double counting   =       911.07770726     -876.13861399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.59214840
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22403753 eV

  energy without entropy =      -10.22403753  energy(sigma->0) =      -10.22403753


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0379: real time      0.0379
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0937: real time      0.0938

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.6728305E-07  (-0.1076695E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456208 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37013560
  Ewald energy   TEWEN  =      -228.69906248
  -Hartree energ DENC   =       -15.70299119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.85505355
  PAW double counting   =       910.91271569     -875.97366512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.59239100
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22403760 eV

  energy without entropy =      -10.22403760  energy(sigma->0) =      -10.22403760


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0503       2 -83.0503
 
 
 
 E-fermi :   6.2250     XC(G=0):  -9.3500     alpha+bet :-12.0059

 val. band max:        5.9569716016   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6436089358   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6866373342
 Fermi energy:         6.2250237624

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0367      2.00000
      2       5.9570      2.00000
      3       5.9570      2.00000
      4       5.9570      2.00000
      5       8.4789      0.00000
      6       8.4789      0.00000
      7       8.4789      0.00000
      8       9.3640      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6542      2.00000
      2       0.5998      2.00000
      3       4.9459      2.00000
      4       4.9459      2.00000
      5       7.7135      0.00000
      6       9.4191      0.00000
      7       9.4191      0.00000
      8      13.8184      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6542      2.00000
      2       0.5998      2.00000
      3       4.9459      2.00000
      4       4.9459      2.00000
      5       7.7135      0.00000
      6       9.4191      0.00000
      7       9.4191      0.00000
      8      13.8184      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6542      2.00000
      2       0.5998      2.00000
      3       4.9459      2.00000
      4       4.9459      2.00000
      5       7.7135      0.00000
      6       9.4191      0.00000
      7       9.4191      0.00000
      8      13.8184      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6542      2.00000
      2       0.5998      2.00000
      3       4.9459      2.00000
      4       4.9459      2.00000
      5       7.7135      0.00000
      6       9.4191      0.00000
      7       9.4191      0.00000
      8      13.8184      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1254      2.00000
      2       0.9413      2.00000
      3       3.5144      2.00000
      4       3.5144      2.00000
      5       6.6436      0.00000
      6       7.9017      0.00000
      7      13.2121      0.00000
      8      13.2121      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1254      2.00000
      2       0.9413      2.00000
      3       3.5144      2.00000
      4       3.5144      2.00000
      5       6.6436      0.00000
      6       7.9017      0.00000
      7      13.2121      0.00000
      8      13.2121      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1254      2.00000
      2       0.9413      2.00000
      3       3.5144      2.00000
      4       3.5144      2.00000
      5       6.6436      0.00000
      6       7.9017      0.00000
      7      13.2121      0.00000
      8      13.2121      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7569      2.00000
      2      -0.8279      2.00000
      3       1.5026      2.00000
      4       3.8236      2.00000
      5       7.4825      0.00000
      6      11.7388      0.00000
      7      12.4048      0.00000
      8      13.0339      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7569      2.00000
      2      -0.8279      2.00000
      3       1.5026      2.00000
      4       3.8236      2.00000
      5       7.4826      0.00000
      6      11.7388      0.00000
      7      12.4048      0.00000
      8      13.0339      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7569      2.00000
      2      -0.8279      2.00000
      3       1.5026      2.00000
      4       3.8236      2.00000
      5       7.4825      0.00000
      6      11.7388      0.00000
      7      12.4048      0.00000
      8      13.0339      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7569      2.00000
      2      -0.8279      2.00000
      3       1.5026      2.00000
      4       3.8236      2.00000
      5       7.4825      0.00000
      6      11.7388      0.00000
      7      12.4048      0.00000
      8      13.0339      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7569      2.00000
      2      -0.8279      2.00000
      3       1.5026      2.00000
      4       3.8236      2.00000
      5       7.4825      0.00000
      6      11.7388      0.00000
      7      12.4048      0.00000
      8      13.0339      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7569      2.00000
      2      -0.8279      2.00000
      3       1.5026      2.00000
      4       3.8236      2.00000
      5       7.4825      0.00000
      6      11.7388      0.00000
      7      12.4048      0.00000
      8      13.0339      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
 18.396  25.665  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 25.665  35.812  -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  14.515  -0.000  -0.000
 -0.000  -0.000  -0.000   7.784  -0.000  -0.000  14.515  -0.000
  0.000   0.000  -0.000  -0.000   7.784  -0.000  -0.000  14.515
 total augmentation occupancy for first ion, spin component:           1
  5.839  -2.227  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -2.227   0.919   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   3.077   0.000   0.000  -0.687  -0.000  -0.000
  0.000  -0.000   0.000   3.077   0.000  -0.000  -0.687  -0.000
 -0.000   0.000   0.000   0.000   3.077  -0.000  -0.000  -0.687
  0.000  -0.000  -0.687  -0.000  -0.000   0.164   0.000   0.000
 -0.000   0.000  -0.000  -0.687  -0.000   0.000   0.164   0.000
  0.000  -0.000  -0.000  -0.000  -0.687   0.000   0.000   0.164


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


    CHARGE:  cpu time      0.0027: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0009: real time      0.0009
    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     3.37014     3.37014     3.37014
  Ewald     -76.23306   -76.23304   -76.23306    -0.00001    -0.00000    -0.00000
  Hartree     5.23434     5.23434     5.23433    -0.00000     0.00000    -0.00000
  E(xc)     -25.51487   -25.51487   -25.51487    -0.00000    -0.00000    -0.00000
  Local     -29.65505   -29.65508   -29.65507     0.00002     0.00001     0.00002
  n-local    77.15273    77.15274    77.15273    -0.00000    -0.00000    -0.00000
  augment   -11.31662   -11.31661   -11.31660    -0.00001    -0.00000    -0.00001
  Kinetic    57.99950    57.99949    57.99949    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.03710     1.03710     1.03709    -0.00000    -0.00000    -0.00000
  in kB      41.58756    41.58750    41.58733    -0.00011    -0.00004    -0.00007
  external pressure =       41.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.95
      direct lattice vectors                 reciprocal lattice vectors
     3.837313993  0.000000000  0.000000000     0.260598951 -0.150456905 -0.106389082
     1.918657557  3.323211690  0.000000000    -0.000000000  0.300913722 -0.106389076
     1.918657557  1.107737397  3.133154246    -0.000000000  0.000000000  0.319167178

  length of vectors
     3.837313993  3.837314524  3.837314750     0.319167245  0.319167203  0.319167178


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.186E-04 0.959E-07 0.111E-04   0.131E-04 0.729E-06 -.792E-05   0.580E-05 0.138E-05 -.292E-05   0.205E-08 -.149E-07 -.361E-07
   0.186E-04 -.336E-06 -.112E-04   -.131E-04 -.729E-06 0.792E-05   -.576E-05 -.113E-05 0.295E-05   0.109E-07 0.107E-06 0.476E-07
 -----------------------------------------------------------------------------------------------
   -.342E-07 -.240E-06 -.342E-07   0.583E-15 0.173E-16 0.247E-15   0.377E-07 0.256E-06 0.314E-07   0.129E-07 0.917E-07 0.115E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000         0.000000      0.000002      0.000000
      1.91866      1.10774      0.78329        -0.000000     -0.000002     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22403760 eV

  energy  without entropy=      -10.22403760  energy(sigma->0) =      -10.22403760
 d Force =-0.1338815E-13[-0.247E-13,-0.210E-14]  d Energy =-0.1755328E-02 0.176E-02
 d Force =-0.7467379E-12[-0.725E-12,-0.768E-12]  d Ewald  = 0.1319256E+00-0.132E+00
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.125003391859449       2.000000000000000E-016  0.000000000000000E+000
 -6.250225683379540E-002 -0.108256402205340       1.000000000000000E-016
 -6.250225641383134E-002 -3.608563494385919E-002 -0.102065332836921     
 NEBCELL: dcell_next:
  0.122483981555843       1.000000000000000E-016  0.000000000000000E+000
  6.124142987385039E-002  0.106073950288189       1.000000000000000E-016
  6.124143029381446E-002  3.535781588731690E-002  0.100007261379448     
 NEBCELL: havg_prev:
   3.77481229715910       6.999999999999999E-016  3.000000000000000E-016
   1.88740642903159        3.26908348850559       5.000000000000000E-017
   1.88740642882160        1.08969457993957        3.08212157966400     
 NEBCELL: havg_next:
   3.89855598386674       6.500000000000000E-016  3.000000000000000E-016
   1.94927827238541        3.37624866475236       5.000000000000000E-017
   1.94927827217543        1.12541630535516        3.18315787677218     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03312      0.00000      0.00000
     -0.00000     -0.03312      0.00000
     -0.00000     -0.00000     -0.03312
 NEBCELL: average strain next image
      0.03143      0.00000     -0.00000
     -0.00000      0.03143      0.00000
     -0.00000     -0.00000      0.03143
 NEBCELL: distance previous image
     -0.12720      0.00000      0.00000
     -0.00000     -0.12720      0.00000
     -0.00000     -0.00000     -0.12720
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: distance next image
      0.12068      0.00000     -0.00000
     -0.00000      0.12068      0.00000
     -0.00000     -0.00000      0.12067
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.005942    0.237130
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
     -0.03262      0.00000      0.00000
     -0.00000     -0.03262      0.00000
     -0.00000     -0.00000     -0.03262
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: force vector
     -0.03262      0.00000      0.00000
     -0.00000     -0.03262      0.00000
     -0.00000     -0.00000     -0.03262
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
     -0.03262      0.00000      0.00000
     -0.00000     -0.03262      0.00000
     -0.00000     -0.00000     -0.03262

 NEB: Tangent
 ----------------------------------------------
      0.40438     -0.49616     -0.30051
     -0.40438      0.49616      0.30051

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000002    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000002


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.056496    0.000005    0.000000
 NEBCELL: distance to prev, next image, angle between     0.220315    0.209015  179.999499
 NEBCELL: projections on tangent (spring, REAL)    -0.056496    0.467782

 stress matrix after NEB project (eV)
     -0.03262      0.00000      0.00000
     -0.00000     -0.03262      0.00000
     -0.00000     -0.00000     -0.03262
  FORCES: max atom, RMS     0.000002    0.000002
  FORCE total and by dimension    0.000003    0.000002
  Stress total and by dimension    0.056496    0.032620
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0016
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.5646: real time      0.5663


--------------------------------------- Ionic step       15  -------------------------------------------




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


    POTLOK:  cpu time      0.0146: real time      0.0146
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0415: real time      0.0415
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1010: real time      0.1010

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1886207E-02  (-0.6735792E-04)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4455212 magnetization 

 Broyden mixing:
  rms(total) = 0.27209E-02    rms(broyden)= 0.27208E-02
  rms(prec ) = 0.63089E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37619313
  Ewald energy   TEWEN  =      -228.83600274
  -Hartree energ DENC   =       -15.71223980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84608190
  PAW double counting   =       909.73657113     -874.79783808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.72575447
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22215132 eV

  energy without entropy =      -10.22215132  energy(sigma->0) =      -10.22215132


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0409: real time      0.0409
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0962: real time      0.0963

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.1035930E-04  (-0.8104380E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4455750 magnetization 

 Broyden mixing:
  rms(total) = 0.16015E-02    rms(broyden)= 0.16015E-02
  rms(prec ) = 0.36626E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4110
  2.4110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37619313
  Ewald energy   TEWEN  =      -228.83600274
  -Hartree energ DENC   =       -15.69924966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84646805
  PAW double counting   =       911.80776156     -876.86948887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.71362120
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22214096 eV

  energy without entropy =      -10.22214096  energy(sigma->0) =      -10.22214096


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0415: real time      0.0415
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1011: real time      0.1012

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.4586425E-05  (-0.1145787E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456786 magnetization 

 Broyden mixing:
  rms(total) = 0.53235E-03    rms(broyden)= 0.53235E-03
  rms(prec ) = 0.58094E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3061
  2.2465  0.3657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37619313
  Ewald energy   TEWEN  =      -228.83600274
  -Hartree energ DENC   =       -15.68174418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84680977
  PAW double counting   =       914.75822489     -879.82083524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.69734506
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22213638 eV

  energy without entropy =      -10.22213638  energy(sigma->0) =      -10.22213638


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0378: real time      0.0378
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0938: real time      0.0938

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.7031770E-07  (-0.1160522E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456786 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37619313
  Ewald energy   TEWEN  =      -228.83600274
  -Hartree energ DENC   =       -15.68198450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84677827
  PAW double counting   =       914.58616825     -879.64882294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.69759817
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22213645 eV

  energy without entropy =      -10.22213645  energy(sigma->0) =      -10.22213645


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0298       2 -83.0298
 
 
 
 E-fermi :   6.2427     XC(G=0):  -9.3571     alpha+bet :-12.0274

 val. band max:        5.9752967105   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6591611655   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6838644550
 Fermi energy:         6.2426884711

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0309      2.00000
      2       5.9753      2.00000
      3       5.9753      2.00000
      4       5.9753      2.00000
      5       8.4979      0.00000
      6       8.4979      0.00000
      7       8.4979      0.00000
      8       9.4030      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6460      2.00000
      2       0.6127      2.00000
      3       4.9628      2.00000
      4       4.9628      2.00000
      5       7.7381      0.00000
      6       9.4376      0.00000
      7       9.4376      0.00000
      8      13.8433      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6460      2.00000
      2       0.6127      2.00000
      3       4.9628      2.00000
      4       4.9628      2.00000
      5       7.7381      0.00000
      6       9.4376      0.00000
      7       9.4376      0.00000
      8      13.8433      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6460      2.00000
      2       0.6127      2.00000
      3       4.9628      2.00000
      4       4.9628      2.00000
      5       7.7381      0.00000
      6       9.4376      0.00000
      7       9.4376      0.00000
      8      13.8433      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6460      2.00000
      2       0.6127      2.00000
      3       4.9628      2.00000
      4       4.9628      2.00000
      5       7.7381      0.00000
      6       9.4376      0.00000
      7       9.4376      0.00000
      8      13.8433      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1166      2.00000
      2       0.9580      2.00000
      3       3.5285      2.00000
      4       3.5285      2.00000
      5       6.6592      0.00000
      6       7.9172      0.00000
      7      13.2382      0.00000
      8      13.2382      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1166      2.00000
      2       0.9580      2.00000
      3       3.5285      2.00000
      4       3.5285      2.00000
      5       6.6592      0.00000
      6       7.9172      0.00000
      7      13.2382      0.00000
      8      13.2382      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1166      2.00000
      2       0.9580      2.00000
      3       3.5285      2.00000
      4       3.5285      2.00000
      5       6.6592      0.00000
      6       7.9172      0.00000
      7      13.2382      0.00000
      8      13.2382      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7452      2.00000
      2      -0.8143      2.00000
      3       1.5122      2.00000
      4       3.8384      2.00000
      5       7.4989      0.00000
      6      11.7588      0.00000
      7      12.4292      0.00000
      8      13.0616      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7452      2.00000
      2      -0.8143      2.00000
      3       1.5122      2.00000
      4       3.8384      2.00000
      5       7.4989      0.00000
      6      11.7588      0.00000
      7      12.4292      0.00000
      8      13.0616      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7452      2.00000
      2      -0.8143      2.00000
      3       1.5122      2.00000
      4       3.8384      2.00000
      5       7.4989      0.00000
      6      11.7588      0.00000
      7      12.4292      0.00000
      8      13.0616      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7452      2.00000
      2      -0.8143      2.00000
      3       1.5122      2.00000
      4       3.8384      2.00000
      5       7.4989      0.00000
      6      11.7588      0.00000
      7      12.4292      0.00000
      8      13.0616      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7452      2.00000
      2      -0.8143      2.00000
      3       1.5122      2.00000
      4       3.8384      2.00000
      5       7.4989      0.00000
      6      11.7588      0.00000
      7      12.4292      0.00000
      8      13.0616      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7452      2.00000
      2      -0.8143      2.00000
      3       1.5122      2.00000
      4       3.8384      2.00000
      5       7.4989      0.00000
      6      11.7588      0.00000
      7      12.4292      0.00000
      8      13.0616      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
 18.394  25.662   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.662  35.808   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
 -0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
 -0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.856  -2.236  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -2.236   0.924   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   3.084   0.000   0.000  -0.689  -0.000  -0.000
  0.000  -0.000   0.000   3.084  -0.000  -0.000  -0.689  -0.000
 -0.000   0.000   0.000  -0.000   3.084  -0.000  -0.000  -0.689
  0.000  -0.000  -0.689  -0.000  -0.000   0.165   0.000   0.000
 -0.000   0.000  -0.000  -0.689  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.689   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0009: real time      0.0009
    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     3.37619     3.37619     3.37619
  Ewald     -76.27871   -76.27869   -76.27870    -0.00001    -0.00000    -0.00001
  Hartree     5.22733     5.22734     5.22733    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52558   -25.52558   -25.52558    -0.00000    -0.00000    -0.00000
  Local     -29.63143   -29.63146   -29.63145     0.00002     0.00001     0.00002
  n-local    77.18938    77.18939    77.18938    -0.00000    -0.00000    -0.00000
  augment   -11.31743   -11.31742   -11.31742    -0.00001    -0.00000    -0.00001
  Kinetic    58.04293    58.04293    58.04293    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.08269     1.08269     1.08268    -0.00000    -0.00000    -0.00000
  in kB      43.49372    43.49373    43.49357    -0.00010    -0.00005    -0.00007
  external pressure =       43.49 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.88
      direct lattice vectors                 reciprocal lattice vectors
     3.835017768  0.000000000  0.000000000     0.260754985 -0.150546993 -0.106452786
     1.917509396  3.321222990  0.000000000    -0.000000000  0.301093905 -0.106452781
     1.917509395  1.107074497  3.131279235    -0.000000000  0.000000000  0.319358296

  length of vectors
     3.835017768  3.835018179  3.835018366     0.319358348  0.319358317  0.319358296


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.177E-04 -.259E-05 0.804E-05   0.126E-04 0.279E-05 -.570E-05   0.579E-05 0.224E-05 -.209E-05   0.911E-08 -.341E-07 -.526E-07
   0.177E-04 0.241E-05 -.806E-05   -.126E-04 -.279E-05 0.570E-05   -.576E-05 -.205E-05 0.210E-05   0.528E-09 0.102E-06 0.590E-07
 -----------------------------------------------------------------------------------------------
   -.255E-07 -.176E-06 -.169E-07   -.387E-16 0.257E-16 0.144E-15   0.277E-07 0.188E-06 0.172E-07   0.964E-08 0.674E-07 0.636E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000         0.000001      0.000002      0.000000
      1.91751      1.10707      0.78282        -0.000001     -0.000002     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22213645 eV

  energy  without entropy=      -10.22213645  energy(sigma->0) =      -10.22213645
 d Force =-0.7800142E-14[-0.164E-13, 0.797E-15]  d Energy =-0.1901150E-02 0.190E-02
 d Force =-0.6808349E-12[-0.640E-12,-0.722E-12]  d Ewald  = 0.1369403E+00-0.137E+00
 


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


    POTLOK:  cpu time      0.0558: real time      0.0558


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


 NEBCELL: dcell_prev:
 -0.122707166557478       2.000000000000000E-016  0.000000000000000E+000
 -6.135409557895488E-002 -0.106267702682479       1.000000000000000E-016
 -6.135409477728282E-002 -3.542273454396216E-002 -0.100190321820760     
 NEBCELL: dcell_next:
  0.124780206857814       1.000000000000000E-016  0.000000000000000E+000
  6.238959112869091E-002  0.108062649811050       1.000000000000000E-016
  6.238959193036298E-002  3.602071628721393E-002  0.101882272395609     
 NEBCELL: havg_prev:
   3.77366418450811       6.999999999999999E-016  3.000000000000000E-016
   1.88683234840416        3.26808913874416       5.000000000000000E-017
   1.88683234800333        1.08936312973962        3.08118407415592     
 NEBCELL: havg_next:
   3.89740787121576       6.500000000000000E-016  3.000000000000000E-016
   1.94870419175799        3.37525431499092       5.000000000000000E-017
   1.94870419135715        1.12508485515521        3.18222037126410     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03253      0.00000      0.00000
     -0.00000     -0.03253      0.00000
     -0.00000     -0.00000     -0.03253
 NEBCELL: average strain next image
      0.03202      0.00000     -0.00000
     -0.00000      0.03202      0.00000
     -0.00000     -0.00000      0.03202
 NEBCELL: distance previous image
     -0.12490      0.00000      0.00000
     -0.00000     -0.12490      0.00000
     -0.00000     -0.00000     -0.12490
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: distance next image
      0.12298      0.00000     -0.00000
     -0.00000      0.12297      0.00000
     -0.00000     -0.00000      0.12297
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.004041    0.235229
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
     -0.00962      0.00000      0.00000
     -0.00000     -0.00962      0.00000
     -0.00000     -0.00000     -0.00962
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: force vector
     -0.00962      0.00000      0.00000
     -0.00000     -0.00962      0.00000
     -0.00000     -0.00000     -0.00962
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
     -0.00962      0.00000      0.00000
     -0.00000     -0.00962      0.00000
     -0.00000     -0.00000     -0.00962

 NEB: Tangent
 ----------------------------------------------
      0.33123     -0.57021     -0.25523
     -0.33123      0.57021      0.25523

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000003    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000002


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.016661    0.000005    0.000000
 NEBCELL: distance to prev, next image, angle between     0.216331    0.212999  179.999562
 NEBCELL: projections on tangent (spring, REAL)    -0.016661    0.488345

 stress matrix after NEB project (eV)
     -0.00962      0.00000      0.00000
     -0.00000     -0.00962      0.00000
     -0.00000     -0.00000     -0.00962
  FORCES: max atom, RMS     0.000003    0.000003
  FORCE total and by dimension    0.000004    0.000003
  Stress total and by dimension    0.016661    0.009621
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0016
    WAVPRE:  cpu time      0.0023: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0024: real time      0.0024
     LOOP+:  cpu time      0.5651: real time      0.5668


--------------------------------------- Ionic step       16  -------------------------------------------




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


    POTLOK:  cpu time      0.0145: real time      0.0146
    SETDIJ:  cpu time      0.0409: real time      0.0409
     EDDAV:  cpu time      0.0416: real time      0.0416
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1008: real time      0.1009

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1990276E-02  (-0.6880052E-04)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4455792 magnetization 

 Broyden mixing:
  rms(total) = 0.27564E-02    rms(broyden)= 0.27564E-02
  rms(prec ) = 0.63820E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38232877
  Ewald energy   TEWEN  =      -228.97454194
  -Hartree energ DENC   =       -15.69132189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83769954
  PAW double counting   =       913.36529652     -878.42828091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.83258043
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22014610 eV

  energy without entropy =      -10.22014610  energy(sigma->0) =      -10.22014610


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0966: real time      0.0967

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.1058898E-04  (-0.8289306E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456335 magnetization 

 Broyden mixing:
  rms(total) = 0.16228E-02    rms(broyden)= 0.16228E-02
  rms(prec ) = 0.37049E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4118
  2.4118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38232877
  Ewald energy   TEWEN  =      -228.97454194
  -Hartree energ DENC   =       -15.67819628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83808930
  PAW double counting   =       915.47008164     -880.53353375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.82032288
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22013551 eV

  energy without entropy =      -10.22013551  energy(sigma->0) =      -10.22013551


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0415: real time      0.0415
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1011: real time      0.1012

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.4694003E-05  (-0.1170700E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457381 magnetization 

 Broyden mixing:
  rms(total) = 0.53833E-03    rms(broyden)= 0.53833E-03
  rms(prec ) = 0.58756E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3066
  2.2466  0.3666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38232877
  Ewald energy   TEWEN  =      -228.97454194
  -Hartree energ DENC   =       -15.66051258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83843356
  PAW double counting   =       918.46902352     -883.53337153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.80388404
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22013082 eV

  energy without entropy =      -10.22013082  energy(sigma->0) =      -10.22013082


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0379: real time      0.0379
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0939: real time      0.0940

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.7129142E-07  (-0.1188189E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457381 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38232877
  Ewald energy   TEWEN  =      -228.97454194
  -Hartree energ DENC   =       -15.66075729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83840156
  PAW double counting   =       918.29407563     -883.35846853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.80414157
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22013089 eV

  energy without entropy =      -10.22013089  energy(sigma->0) =      -10.22013089


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0090       2 -83.0090
 
 
 
 E-fermi :   6.2605     XC(G=0):  -9.3643     alpha+bet :-12.0493

 val. band max:        5.9938557437   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6749051404   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6810493967
 Fermi energy:         6.2605271612

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0250      2.00000
      2       5.9939      2.00000
      3       5.9939      2.00000
      4       5.9939      2.00000
      5       8.5170      0.00000
      6       8.5170      0.00000
      7       8.5170      0.00000
      8       9.4426      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6378      2.00000
      2       0.6257      2.00000
      3       4.9799      2.00000
      4       4.9799      2.00000
      5       7.7629      0.00000
      6       9.4563      0.00000
      7       9.4563      0.00000
      8      13.8685      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6378      2.00000
      2       0.6257      2.00000
      3       4.9799      2.00000
      4       4.9799      2.00000
      5       7.7629      0.00000
      6       9.4563      0.00000
      7       9.4563      0.00000
      8      13.8685      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6378      2.00000
      2       0.6257      2.00000
      3       4.9799      2.00000
      4       4.9799      2.00000
      5       7.7629      0.00000
      6       9.4563      0.00000
      7       9.4563      0.00000
      8      13.8685      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6378      2.00000
      2       0.6257      2.00000
      3       4.9799      2.00000
      4       4.9799      2.00000
      5       7.7629      0.00000
      6       9.4563      0.00000
      7       9.4563      0.00000
      8      13.8685      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1076      2.00000
      2       0.9750      2.00000
      3       3.5428      2.00000
      4       3.5428      2.00000
      5       6.6749      0.00000
      6       7.9328      0.00000
      7      13.2647      0.00000
      8      13.2647      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1076      2.00000
      2       0.9750      2.00000
      3       3.5428      2.00000
      4       3.5428      2.00000
      5       6.6749      0.00000
      6       7.9328      0.00000
      7      13.2647      0.00000
      8      13.2647      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1076      2.00000
      2       0.9750      2.00000
      3       3.5428      2.00000
      4       3.5428      2.00000
      5       6.6749      0.00000
      6       7.9328      0.00000
      7      13.2647      0.00000
      8      13.2647      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7333      2.00000
      2      -0.8006      2.00000
      3       1.5220      2.00000
      4       3.8534      2.00000
      5       7.5155      0.00000
      6      11.7791      0.00000
      7      12.4538      0.00000
      8      13.0896      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7333      2.00000
      2      -0.8006      2.00000
      3       1.5220      2.00000
      4       3.8534      2.00000
      5       7.5155      0.00000
      6      11.7791      0.00000
      7      12.4538      0.00000
      8      13.0896      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7333      2.00000
      2      -0.8006      2.00000
      3       1.5220      2.00000
      4       3.8534      2.00000
      5       7.5155      0.00000
      6      11.7791      0.00000
      7      12.4538      0.00000
      8      13.0896      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7333      2.00000
      2      -0.8006      2.00000
      3       1.5220      2.00000
      4       3.8534      2.00000
      5       7.5155      0.00000
      6      11.7791      0.00000
      7      12.4538      0.00000
      8      13.0896      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7333      2.00000
      2      -0.8006      2.00000
      3       1.5220      2.00000
      4       3.8534      2.00000
      5       7.5155      0.00000
      6      11.7791      0.00000
      7      12.4538      0.00000
      8      13.0896      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7333      2.00000
      2      -0.8006      2.00000
      3       1.5220      2.00000
      4       3.8534      2.00000
      5       7.5155      0.00000
      6      11.7791      0.00000
      7      12.4538      0.00000
      8      13.0896      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
 18.392  25.659   0.000   0.000   0.000   0.000   0.000   0.000
 25.659  35.804   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.513  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.513  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.513
 total augmentation occupancy for first ion, spin component:           1
  5.872  -2.246  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -2.246   0.928   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.091   0.000   0.000  -0.691  -0.000  -0.000
  0.000   0.000   0.000   3.091  -0.000  -0.000  -0.691  -0.000
 -0.000   0.000   0.000  -0.000   3.091  -0.000  -0.000  -0.691
  0.000  -0.000  -0.691  -0.000  -0.000   0.165   0.000   0.000
 -0.000  -0.000  -0.000  -0.691  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.691   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0039: real time      0.0039
    STRESS:  cpu time      0.0380: real time      0.0380
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0009: real time      0.0009
    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     3.38233     3.38233     3.38233
  Ewald     -76.32489   -76.32487   -76.32488    -0.00001    -0.00000    -0.00001
  Hartree     5.22026     5.22026     5.22026    -0.00000    -0.00000    -0.00000
  E(xc)     -25.53643   -25.53642   -25.53642    -0.00000    -0.00000    -0.00000
  Local     -29.60759   -29.60762   -29.60761     0.00002     0.00001     0.00002
  n-local    77.22661    77.22661    77.22661    -0.00000    -0.00000    -0.00000
  augment   -11.31828   -11.31827   -11.31826    -0.00001    -0.00000    -0.00001
  Kinetic    58.08694    58.08693    58.08693    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.12895     1.12895     1.12895    -0.00000    -0.00000    -0.00000
  in kB      45.43453    45.43458    45.43445    -0.00010    -0.00005    -0.00007
  external pressure =       45.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.81
      direct lattice vectors                 reciprocal lattice vectors
     3.832697528  0.000000000  0.000000000     0.260912841 -0.150638132 -0.106517232
     1.916349223  3.319213491  0.000000000    -0.000000000  0.301276192 -0.106517231
     1.916349222  1.106404661  3.129384611    -0.000000000  0.000000000  0.319551645

  length of vectors
     3.832697528  3.832697816  3.832697961     0.319551683  0.319551661  0.319551645


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.166E-04 -.502E-05 0.481E-05   0.120E-04 0.455E-05 -.340E-05   0.567E-05 0.294E-05 -.120E-05   0.143E-07 -.407E-07 -.598E-07
   0.166E-04 0.489E-05 -.482E-05   -.120E-04 -.455E-05 0.340E-05   -.565E-05 -.281E-05 0.121E-05   -.733E-08 0.894E-07 0.642E-07
 -----------------------------------------------------------------------------------------------
   -.182E-07 -.125E-06 -.115E-07   0.358E-16 0.659E-16 -.205E-15   0.199E-07 0.135E-06 0.120E-07   0.699E-08 0.487E-07 0.445E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000         0.000001      0.000002      0.000000
      1.91635      1.10640      0.78235        -0.000001     -0.000002     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22013089 eV

  energy  without entropy=      -10.22013089  energy(sigma->0) =      -10.22013089
 d Force = 0.9177906E-14[ 0.226E-14, 0.161E-13]  d Energy =-0.2005558E-02 0.201E-02
 d Force =-0.5168405E-12[-0.459E-12,-0.574E-12]  d Ewald  = 0.1385392E+00-0.139E+00
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.120386926545178       2.000000000000000E-016  0.000000000000000E+000
 -6.019392262242040E-002 -0.104258204007182       1.000000000000000E-016
 -6.019392145552582E-002 -3.475289895517153E-002 -9.829569816157857E-002
 NEBCELL: dcell_next:
  0.127100446870113       1.000000000000000E-016  0.000000000000000E+000
  6.354976408522539E-002  0.110072148486346       1.000000000000000E-016
  6.354976525211997E-002  3.669055187600456E-002  0.103776896054790     
 NEBCELL: havg_prev:
   3.77250406450196       6.999999999999999E-016  3.000000000000000E-016
   1.88625226192590        3.26708438940651       5.000000000000000E-017
   1.88625226134245        1.08902821194523        3.08023676232632     
 NEBCELL: havg_next:
   3.89624775120961       6.500000000000000E-016  3.000000000000000E-016
   1.94812410527972        3.37424956565328       5.000000000000000E-017
   1.94812410469627        1.12474993736082        3.18127305943451     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03192      0.00000      0.00000
     -0.00000     -0.03192      0.00000
     -0.00000     -0.00000     -0.03192
 NEBCELL: average strain next image
      0.03263      0.00000     -0.00000
     -0.00000      0.03263      0.00000
     -0.00000     -0.00000      0.03263
 NEBCELL: distance previous image
     -0.12257      0.00000      0.00000
     -0.00000     -0.12257      0.00000
     -0.00000     -0.00000     -0.12257
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: distance next image
      0.12530      0.00000     -0.00000
     -0.00000      0.12530      0.00000
     -0.00000     -0.00000      0.12530
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.002035    0.233224
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.01363     -0.00000     -0.00000
      0.00000      0.01363     -0.00000
      0.00000      0.00000      0.01363
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force vector
      0.01363      0.00000     -0.00000
     -0.00000      0.01363      0.00000
     -0.00000     -0.00000      0.01363
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.01363      0.00000     -0.00000
     -0.00000      0.01363      0.00000
     -0.00000     -0.00000      0.01363

 NEB: Tangent
 ----------------------------------------------
      0.24756     -0.63446     -0.19018
     -0.24756      0.63446      0.19018

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000003    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000003


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.023614    0.000005    0.000000
 NEBCELL: distance to prev, next image, angle between     0.212303    0.217026  179.999621
 NEBCELL: projections on tangent (spring, REAL)     0.023614    0.509212

 stress matrix after NEB project (eV)
      0.01363      0.00000     -0.00000
     -0.00000      0.01363      0.00000
     -0.00000     -0.00000      0.01363
  FORCES: max atom, RMS     0.000003    0.000003
  FORCE total and by dimension    0.000004    0.000003
  Stress total and by dimension    0.023614    0.013634
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.5653: real time      0.5669


--------------------------------------- Ionic step       17  -------------------------------------------




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


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0413: real time      0.0413
     EDDAV:  cpu time      0.0416: real time      0.0416
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1012: real time      0.1013

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.2044928E-02  (-0.6682274E-04)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456413 magnetization 

 Broyden mixing:
  rms(total) = 0.27229E-02    rms(broyden)= 0.27229E-02
  rms(prec ) = 0.62954E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38838900
  Ewald energy   TEWEN  =      -229.11121418
  -Hartree energ DENC   =       -15.66994994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.82944278
  PAW double counting   =       917.05930245     -882.12402901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.93736611
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21808589 eV

  energy without entropy =      -10.21808589  energy(sigma->0) =      -10.21808589


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0964: real time      0.0965

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.1027558E-04  (-0.8062225E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456947 magnetization 

 Broyden mixing:
  rms(total) = 0.16034E-02    rms(broyden)= 0.16034E-02
  rms(prec ) = 0.36545E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4127
  2.4127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38838900
  Ewald energy   TEWEN  =      -229.11121418
  -Hartree energ DENC   =       -15.65701737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.82982640
  PAW double counting   =       919.14492610     -884.21011602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.92529080
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21807561 eV

  energy without entropy =      -10.21807561  energy(sigma->0) =      -10.21807561


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0146: real time      0.0147
    SETDIJ:  cpu time      0.0413: real time      0.0413
     EDDAV:  cpu time      0.0414: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1011: real time      0.1012

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.4535847E-05  (-0.1137437E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457978 magnetization 

 Broyden mixing:
  rms(total) = 0.53083E-03    rms(broyden)= 0.53083E-03
  rms(prec ) = 0.57948E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3072
  2.2467  0.3676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38838900
  Ewald energy   TEWEN  =      -229.11121418
  -Hartree energ DENC   =       -15.63959756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83016466
  PAW double counting   =       922.11714845     -887.18322469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.90910011
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21807108 eV

  energy without entropy =      -10.21807108  energy(sigma->0) =      -10.21807108


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0380: real time      0.0380
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0939: real time      0.0940

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.7013989E-07  (-0.1156772E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457978 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38838900
  Ewald energy   TEWEN  =      -229.11121418
  -Hartree energ DENC   =       -15.63984055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83013295
  PAW double counting   =       921.94367229     -887.00979286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.90935565
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21807115 eV

  energy without entropy =      -10.21807115  energy(sigma->0) =      -10.21807115


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.9885       2 -82.9885
 
 
 
 E-fermi :   6.2781     XC(G=0):  -9.3714     alpha+bet :-12.0709

 val. band max:        6.0121843632   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6904469947   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6782626315
 Fermi energy:         6.2780941017

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0191      2.00000
      2       6.0122      2.00000
      3       6.0122      2.00000
      4       6.0122      2.00000
      5       8.5360      0.00000
      6       8.5360      0.00000
      7       8.5360      0.00000
      8       9.4817      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6296      2.00000
      2       0.6385      2.00000
      3       4.9968      2.00000
      4       4.9968      2.00000
      5       7.7875      0.00000
      6       9.4748      0.00000
      7       9.4748      0.00000
      8      13.8934      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6296      2.00000
      2       0.6385      2.00000
      3       4.9968      2.00000
      4       4.9968      2.00000
      5       7.7875      0.00000
      6       9.4748      0.00000
      7       9.4748      0.00000
      8      13.8934      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6296      2.00000
      2       0.6385      2.00000
      3       4.9968      2.00000
      4       4.9968      2.00000
      5       7.7875      0.00000
      6       9.4748      0.00000
      7       9.4748      0.00000
      8      13.8934      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6296      2.00000
      2       0.6385      2.00000
      3       4.9968      2.00000
      4       4.9968      2.00000
      5       7.7875      0.00000
      6       9.4748      0.00000
      7       9.4748      0.00000
      8      13.8934      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0988      2.00000
      2       0.9917      2.00000
      3       3.5570      2.00000
      4       3.5570      2.00000
      5       6.6904      0.00000
      6       7.9483      0.00000
      7      13.2908      0.00000
      8      13.2908      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.0988      2.00000
      2       0.9917      2.00000
      3       3.5570      2.00000
      4       3.5570      2.00000
      5       6.6904      0.00000
      6       7.9483      0.00000
      7      13.2908      0.00000
      8      13.2908      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.0988      2.00000
      2       0.9917      2.00000
      3       3.5570      2.00000
      4       3.5570      2.00000
      5       6.6904      0.00000
      6       7.9483      0.00000
      7      13.2908      0.00000
      8      13.2908      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7215      2.00000
      2      -0.7870      2.00000
      3       1.5317      2.00000
      4       3.8682      2.00000
      5       7.5319      0.00000
      6      11.7991      0.00000
      7      12.4781      0.00000
      8      13.1173      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7215      2.00000
      2      -0.7870      2.00000
      3       1.5317      2.00000
      4       3.8682      2.00000
      5       7.5319      0.00000
      6      11.7991      0.00000
      7      12.4781      0.00000
      8      13.1173      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7215      2.00000
      2      -0.7870      2.00000
      3       1.5317      2.00000
      4       3.8682      2.00000
      5       7.5319      0.00000
      6      11.7991      0.00000
      7      12.4781      0.00000
      8      13.1173      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7215      2.00000
      2      -0.7870      2.00000
      3       1.5317      2.00000
      4       3.8682      2.00000
      5       7.5319      0.00000
      6      11.7991      0.00000
      7      12.4781      0.00000
      8      13.1173      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7215      2.00000
      2      -0.7870      2.00000
      3       1.5317      2.00000
      4       3.8682      2.00000
      5       7.5319      0.00000
      6      11.7991      0.00000
      7      12.4781      0.00000
      8      13.1173      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7215      2.00000
      2      -0.7870      2.00000
      3       1.5317      2.00000
      4       3.8682      2.00000
      5       7.5319      0.00000
      6      11.7991      0.00000
      7      12.4781      0.00000
      8      13.1173      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
 18.390  25.657   0.000   0.000   0.000   0.000   0.000   0.000
 25.657  35.800   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.512  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.512  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.512
 total augmentation occupancy for first ion, spin component:           1
  5.889  -2.255  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.255   0.933   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.098  -0.000  -0.000  -0.693  -0.000  -0.000
 -0.000   0.000  -0.000   3.098  -0.000   0.000  -0.693  -0.000
 -0.000   0.000  -0.000  -0.000   3.098  -0.000  -0.000  -0.693
  0.000  -0.000  -0.693   0.000  -0.000   0.166   0.000   0.000
  0.000  -0.000  -0.000  -0.693  -0.000   0.000   0.166   0.000
  0.000  -0.000  -0.000  -0.000  -0.693   0.000   0.000   0.166


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0009: real time      0.0009
    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     3.38839     3.38839     3.38839
  Ewald     -76.37045   -76.37043   -76.37044    -0.00001    -0.00001    -0.00001
  Hartree     5.21329     5.21329     5.21329    -0.00000    -0.00000    -0.00000
  E(xc)     -25.54713   -25.54713   -25.54713    -0.00000    -0.00000    -0.00000
  Local     -29.58412   -29.58416   -29.58415     0.00002     0.00001     0.00002
  n-local    77.26352    77.26353    77.26352    -0.00000    -0.00000    -0.00000
  augment   -11.31914   -11.31913   -11.31912    -0.00001    -0.00000    -0.00001
  Kinetic    58.13041    58.13040    58.13040    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.17476     1.17476     1.17476    -0.00000    -0.00000    -0.00000
  in kB      47.36289    47.36298    47.36288    -0.00009    -0.00005    -0.00006
  external pressure =       47.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.74
      direct lattice vectors                 reciprocal lattice vectors
     3.830411308  0.000000000  0.000000000     0.261068569 -0.150728042 -0.106580811
     1.915206056  3.317233454  0.000000000    -0.000000000  0.301456022 -0.106580812
     1.915206055  1.105744644  3.127517762    -0.000000000  0.000000000  0.319742389

  length of vectors
     3.830411308  3.830411470  3.830411571     0.319742412  0.319742400  0.319742389


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.152E-04 -.712E-05 0.148E-05   0.111E-04 0.599E-05 -.103E-05   0.543E-05 0.345E-05 -.283E-06   0.187E-07 -.446E-07 -.645E-07
   0.152E-04 0.703E-05 -.149E-05   -.111E-04 -.599E-05 0.103E-05   -.541E-05 -.335E-05 0.292E-06   -.136E-07 0.801E-07 0.677E-07
 -----------------------------------------------------------------------------------------------
   -.130E-07 -.893E-07 -.812E-08   0.560E-16 0.245E-16 0.680E-17   0.148E-07 0.986E-07 0.865E-08   0.513E-08 0.355E-07 0.322E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000         0.000001      0.000002      0.000000
      1.91521      1.10574      0.78188        -0.000001     -0.000002     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.21807115 eV

  energy  without entropy=      -10.21807115  energy(sigma->0) =      -10.21807115
 d Force = 0.3155063E-13[ 0.245E-13, 0.386E-13]  d Energy =-0.2059741E-02 0.206E-02
 d Force =-0.2758653E-12[-0.208E-12,-0.344E-12]  d Ewald  = 0.1366722E+00-0.137E+00
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.118100706351231       2.000000000000000E-016  0.000000000000000E+000
 -5.905075561957940E-002 -0.102278166935056       1.000000000000000E-016
 -5.905075410307981E-002 -3.409288174706515E-002 -9.642884876784974E-002
 NEBCELL: dcell_next:
  0.129386667064060       1.000000000000000E-016  0.000000000000000E+000
  6.469293108806640E-002  0.112052185558473       1.000000000000000E-016
  6.469293260456599E-002  3.735056908411094E-002  0.105643745448519     
 NEBCELL: havg_prev:
   3.77136095440499       6.999999999999999E-016  3.000000000000000E-016
   1.88568067842448        3.26609437087045       5.000000000000000E-017
   1.88568067766623        1.08869820334117        3.07930333762946     
 NEBCELL: havg_next:
   3.89510464111264       6.500000000000000E-016  3.000000000000000E-016
   1.94755252177830        3.37325954711721       5.000000000000000E-017
   1.94755252102005        1.12441992875676        3.18033963473764     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEBCELL: average strain previous image
     -0.03132      0.00000      0.00000
     -0.00000     -0.03132      0.00000
     -0.00000     -0.00000     -0.03132
 NEBCELL: average strain next image
      0.03323      0.00000     -0.00000
     -0.00000      0.03323      0.00000
     -0.00000     -0.00000      0.03323
 NEBCELL: distance previous image
     -0.12028      0.00000      0.00000
     -0.00000     -0.12028      0.00000
     -0.00000     -0.00000     -0.12028
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: distance next image
      0.12759      0.00000     -0.00000
     -0.00000      0.12759      0.00000
     -0.00000     -0.00000      0.12759
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEB: only prev energy greater
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.03656     -0.00000     -0.00000
      0.00000      0.03656     -0.00000
      0.00000      0.00000      0.03656
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force vector
      0.03656      0.00000     -0.00000
     -0.00000      0.03656      0.00000
     -0.00000     -0.00000      0.03656
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.03656      0.00000     -0.00000
     -0.00000      0.03656      0.00000
     -0.00000     -0.00000      0.03656

 NEB: Tangent
 ----------------------------------------------
      0.14742     -0.68656     -0.08308
     -0.14742      0.68656      0.08308

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000003    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000003


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.063323    0.000005    0.000000
 NEBCELL: distance to prev, next image, angle between     0.208333    0.220997  179.999673
 NEBCELL: projections on tangent (spring, REAL)     0.063323    0.529875

 stress matrix after NEB project (eV)
      0.03656      0.00000     -0.00000
     -0.00000      0.03656      0.00000
     -0.00000     -0.00000      0.03656
  FORCES: max atom, RMS     0.000003    0.000003
  FORCE total and by dimension    0.000004    0.000002
  Stress total and by dimension    0.063323    0.036560
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02500
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.5655: real time      0.5672


--------------------------------------- Ionic step       18  -------------------------------------------




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


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0413: real time      0.0413
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0965: real time      0.0965

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2144556E-04  (-0.1046269E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457991 magnetization 

 Broyden mixing:
  rms(total) = 0.14491E-03    rms(broyden)= 0.14491E-03
  rms(prec ) = 0.16648E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38832852
  Ewald energy   TEWEN  =      -229.10985090
  -Hartree energ DENC   =       -15.63959786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83007759
  PAW double counting   =       920.72605808     -885.79250790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.90806268
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21809252 eV

  energy without entropy =      -10.21809252  energy(sigma->0) =      -10.21809252


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0148: real time      0.0149
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0413: real time      0.0413
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0974: real time      0.0975

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.8294137E-08  (-0.1875278E-09)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457991 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38832852
  Ewald energy   TEWEN  =      -229.10985090
  -Hartree energ DENC   =       -15.63974481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83007465
  PAW double counting   =       920.82340456     -885.88984230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.90819460
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21809251 eV

  energy without entropy =      -10.21809251  energy(sigma->0) =      -10.21809251


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.9889       2 -82.9889
 
 
 
 E-fermi :   6.2778     XC(G=0):  -9.3714     alpha+bet :-12.0707

 val. band max:        6.0119880471   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6902000206   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6782119735
 Fermi energy:         6.2777932449

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0192      2.00000
      2       6.0120      2.00000
      3       6.0120      2.00000
      4       6.0120      2.00000
      5       8.5358      0.00000
      6       8.5358      0.00000
      7       8.5358      0.00000
      8       9.4813      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6297      2.00000
      2       0.6384      2.00000
      3       4.9967      2.00000
      4       4.9967      2.00000
      5       7.7872      0.00000
      6       9.4746      0.00000
      7       9.4746      0.00000
      8      13.8929      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6297      2.00000
      2       0.6384      2.00000
      3       4.9967      2.00000
      4       4.9967      2.00000
      5       7.7872      0.00000
      6       9.4746      0.00000
      7       9.4746      0.00000
      8      13.8929      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6297      2.00000
      2       0.6384      2.00000
      3       4.9967      2.00000
      4       4.9967      2.00000
      5       7.7872      0.00000
      6       9.4746      0.00000
      7       9.4746      0.00000
      8      13.8929      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6297      2.00000
      2       0.6384      2.00000
      3       4.9967      2.00000
      4       4.9967      2.00000
      5       7.7872      0.00000
      6       9.4746      0.00000
      7       9.4746      0.00000
      8      13.8929      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0989      2.00000
      2       0.9916      2.00000
      3       3.5568      2.00000
      4       3.5568      2.00000
      5       6.6902      0.00000
      6       7.9480      0.00000
      7      13.2906      0.00000
      8      13.2906      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.0989      2.00000
      2       0.9916      2.00000
      3       3.5568      2.00000
      4       3.5568      2.00000
      5       6.6902      0.00000
      6       7.9480      0.00000
      7      13.2906      0.00000
      8      13.2906      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.0989      2.00000
      2       0.9916      2.00000
      3       3.5568      2.00000
      4       3.5568      2.00000
      5       6.6902      0.00000
      6       7.9480      0.00000
      7      13.2906      0.00000
      8      13.2906      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7217      2.00000
      2      -0.7871      2.00000
      3       1.5315      2.00000
      4       3.8680      2.00000
      5       7.5316      0.00000
      6      11.7988      0.00000
      7      12.4779      0.00000
      8      13.1170      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7217      2.00000
      2      -0.7871      2.00000
      3       1.5315      2.00000
      4       3.8680      2.00000
      5       7.5316      0.00000
      6      11.7988      0.00000
      7      12.4779      0.00000
      8      13.1170      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7217      2.00000
      2      -0.7871      2.00000
      3       1.5315      2.00000
      4       3.8680      2.00000
      5       7.5316      0.00000
      6      11.7988      0.00000
      7      12.4779      0.00000
      8      13.1170      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7217      2.00000
      2      -0.7871      2.00000
      3       1.5315      2.00000
      4       3.8680      2.00000
      5       7.5316      0.00000
      6      11.7988      0.00000
      7      12.4779      0.00000
      8      13.1170      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7217      2.00000
      2      -0.7871      2.00000
      3       1.5315      2.00000
      4       3.8680      2.00000
      5       7.5316      0.00000
      6      11.7988      0.00000
      7      12.4779      0.00000
      8      13.1170      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7217      2.00000
      2      -0.7871      2.00000
      3       1.5315      2.00000
      4       3.8680      2.00000
      5       7.5316      0.00000
      6      11.7988      0.00000
      7      12.4779      0.00000
      8      13.1170      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
 18.390  25.657   0.000   0.000   0.000   0.000   0.000   0.000
 25.657  35.800   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.513  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.513  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.513
 total augmentation occupancy for first ion, spin component:           1
  5.887  -2.254  -0.000   0.000  -0.000   0.000   0.000   0.000
 -2.254   0.932   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   3.097  -0.000  -0.000  -0.693   0.000  -0.000
  0.000  -0.000  -0.000   3.097  -0.000   0.000  -0.693  -0.000
 -0.000   0.000  -0.000  -0.000   3.097  -0.000  -0.000  -0.693
  0.000  -0.000  -0.693   0.000  -0.000   0.166  -0.000   0.000
  0.000   0.000   0.000  -0.693  -0.000  -0.000   0.166   0.000
  0.000  -0.000  -0.000  -0.000  -0.693   0.000   0.000   0.166


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.38833     3.38833     3.38833
  Ewald     -76.37000   -76.36997   -76.36999    -0.00001    -0.00001    -0.00001
  Hartree     5.21333     5.21334     5.21333    -0.00000    -0.00000    -0.00000
  E(xc)     -25.54685   -25.54685   -25.54685    -0.00000    -0.00000    -0.00000
  Local     -29.58431   -29.58435   -29.58434     0.00002     0.00001     0.00002
  n-local    77.26336    77.26337    77.26336    -0.00000    -0.00000    -0.00000
  augment   -11.31925   -11.31924   -11.31923    -0.00001    -0.00000    -0.00001
  Kinetic    58.12995    58.12995    58.12995    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.17456     1.17456     1.17456    -0.00000    -0.00000    -0.00000
  in kB      47.35399    47.35407    47.35397    -0.00008    -0.00005    -0.00006
  external pressure =       47.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.74
      direct lattice vectors                 reciprocal lattice vectors
     3.830434100  0.000000000  0.000000000     0.261067016 -0.150727146 -0.106580177
     1.915217452  3.317253193  0.000000000    -0.000000000  0.301454228 -0.106580177
     1.915217450  1.105751223  3.127536372    -0.000000000  0.000000000  0.319740486

  length of vectors
     3.830434100  3.830434262  3.830434362     0.319740509  0.319740497  0.319740486


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.150E-04 -.712E-05 0.133E-05   0.110E-04 0.591E-05 -.103E-05   0.523E-05 0.343E-05 -.198E-06   0.654E-08 0.157E-07 0.611E-08
   0.150E-04 0.719E-05 -.132E-05   -.110E-04 -.591E-05 0.103E-05   -.523E-05 -.345E-05 0.196E-06   -.859E-08 -.307E-07 -.743E-08
 -----------------------------------------------------------------------------------------------
   0.860E-08 0.622E-07 0.543E-08   0.658E-16 -.113E-16 0.224E-16   -.338E-08 -.254E-07 -.213E-08   -.205E-08 -.150E-07 -.132E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000         0.000001      0.000002      0.000000
      1.91522      1.10575      0.78188        -0.000001     -0.000002     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.21809251 eV

  energy  without entropy=      -10.21809251  energy(sigma->0) =      -10.21809251
 d Force = 0.8832952E-14[ 0.875E-14, 0.892E-14]  d Energy = 0.2136712E-04-0.214E-04
 d Force = 0.3571612E-13[ 0.355E-13, 0.359E-13]  d Ewald  =-0.1363284E-02 0.136E-02
 


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


    POTLOK:  cpu time      0.0554: real time      0.0554


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


 NEBCELL: dcell_prev:
 -0.118123498660120       2.000000000000000E-016  0.000000000000000E+000
 -5.906215089640621E-002 -0.102297905850377       1.000000000000000E-016
 -5.906214938373289E-002 -3.409946086056936E-002 -9.644745836361013E-002
 NEBCELL: dcell_next:
  0.129363874755172       1.000000000000000E-016  0.000000000000000E+000
  6.468153581123959E-002  0.112032446643151       1.000000000000000E-016
  6.468153732391291E-002  3.734398997060673E-002  0.105625135852759     
 NEBCELL: havg_prev:
   3.77137235055943       6.999999999999999E-016  3.000000000000000E-016
   1.88568637606289        3.26610424032811       5.000000000000000E-017
   1.88568637530655        1.08870149289793        3.07931264242734     
 NEBCELL: havg_next:
   3.89511603726708       6.500000000000000E-016  3.000000000000000E-016
   1.94755821941671        3.37326941657487       5.000000000000000E-017
   1.94755821866038        1.12442321831351        3.18034893953553     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEBCELL: average strain previous image
     -0.03133      0.00000      0.00000
     -0.00000     -0.03133      0.00000
     -0.00000     -0.00000     -0.03133
 NEBCELL: average strain next image
      0.03322      0.00000     -0.00000
     -0.00000      0.03322      0.00000
     -0.00000     -0.00000      0.03322
 NEBCELL: distance previous image
     -0.12030      0.00000      0.00000
     -0.00000     -0.12030      0.00000
     -0.00000     -0.00000     -0.12030
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: distance next image
      0.12757      0.00000     -0.00000
     -0.00000      0.12757      0.00000
     -0.00000     -0.00000      0.12757
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEB: only prev energy greater
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.03633     -0.00000     -0.00000
      0.00000      0.03633     -0.00000
      0.00000      0.00000      0.03633
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force vector
      0.03633      0.00000     -0.00000
     -0.00000      0.03633      0.00000
     -0.00000     -0.00000      0.03633
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.03633      0.00000     -0.00000
     -0.00000      0.03633      0.00000
     -0.00000     -0.00000      0.03633

 NEB: Tangent
 ----------------------------------------------
      0.16065     -0.68347     -0.08406
     -0.16065      0.68347      0.08406

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000003    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000003


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.062927    0.000004    0.000000
 NEBCELL: distance to prev, next image, angle between     0.208372    0.220958  179.999674
 NEBCELL: projections on tangent (spring, REAL)     0.062927    0.529785

 stress matrix after NEB project (eV)
      0.03633      0.00000     -0.00000
     -0.00000      0.03633      0.00000
     -0.00000     -0.00000      0.03633
  FORCES: max atom, RMS     0.000003    0.000003
  FORCE total and by dimension    0.000004    0.000002
  Stress total and by dimension    0.062927    0.036331
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02500
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3665: real time      0.3680


--------------------------------------- Ionic step       19  -------------------------------------------




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


    POTLOK:  cpu time      0.0144: real time      0.0145
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0414: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1008: real time      0.1009

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.4176454E-04  (-0.2311012E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457994 magnetization 

 Broyden mixing:
  rms(total) = 0.44449E-04    rms(broyden)= 0.44448E-04
  rms(prec ) = 0.12253E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38820793
  Ewald energy   TEWEN  =      -229.10713290
  -Hartree energ DENC   =       -15.63974940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83024946
  PAW double counting   =       920.95673501     -886.02315239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.90571447
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21813429 eV

  energy without entropy =      -10.21813429  energy(sigma->0) =      -10.21813429


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0927: real time      0.0928

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.1998399E-07  (-0.3091148E-09)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457994 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38820793
  Ewald energy   TEWEN  =      -229.10713290
  -Hartree energ DENC   =       -15.64000369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83024325
  PAW double counting   =       920.92595083     -885.99235697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.90595132
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21813427 eV

  energy without entropy =      -10.21813427  energy(sigma->0) =      -10.21813427


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.9893       2 -82.9893
 
 
 
 E-fermi :   6.2774     XC(G=0):  -9.3713     alpha+bet :-12.0703

 val. band max:        6.0116013525   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6898735633   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6782722108
 Fermi energy:         6.2774208882

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0193      2.00000
      2       6.0116      2.00000
      3       6.0116      2.00000
      4       6.0116      2.00000
      5       8.5354      0.00000
      6       8.5354      0.00000
      7       8.5354      0.00000
      8       9.4804      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6299      2.00000
      2       0.6381      2.00000
      3       4.9963      2.00000
      4       4.9963      2.00000
      5       7.7867      0.00000
      6       9.4743      0.00000
      7       9.4743      0.00000
      8      13.8924      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6299      2.00000
      2       0.6381      2.00000
      3       4.9963      2.00000
      4       4.9963      2.00000
      5       7.7867      0.00000
      6       9.4743      0.00000
      7       9.4743      0.00000
      8      13.8924      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6299      2.00000
      2       0.6381      2.00000
      3       4.9963      2.00000
      4       4.9963      2.00000
      5       7.7867      0.00000
      6       9.4743      0.00000
      7       9.4743      0.00000
      8      13.8924      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6299      2.00000
      2       0.6381      2.00000
      3       4.9963      2.00000
      4       4.9963      2.00000
      5       7.7867      0.00000
      6       9.4743      0.00000
      7       9.4743      0.00000
      8      13.8924      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0991      2.00000
      2       0.9912      2.00000
      3       3.5565      2.00000
      4       3.5565      2.00000
      5       6.6899      0.00000
      6       7.9477      0.00000
      7      13.2900      0.00000
      8      13.2900      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.0991      2.00000
      2       0.9912      2.00000
      3       3.5565      2.00000
      4       3.5565      2.00000
      5       6.6899      0.00000
      6       7.9477      0.00000
      7      13.2900      0.00000
      8      13.2900      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.0991      2.00000
      2       0.9912      2.00000
      3       3.5565      2.00000
      4       3.5565      2.00000
      5       6.6899      0.00000
      6       7.9477      0.00000
      7      13.2900      0.00000
      8      13.2900      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7219      2.00000
      2      -0.7874      2.00000
      3       1.5313      2.00000
      4       3.8677      2.00000
      5       7.5313      0.00000
      6      11.7983      0.00000
      7      12.4774      0.00000
      8      13.1164      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7219      2.00000
      2      -0.7874      2.00000
      3       1.5313      2.00000
      4       3.8677      2.00000
      5       7.5313      0.00000
      6      11.7983      0.00000
      7      12.4774      0.00000
      8      13.1164      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7219      2.00000
      2      -0.7874      2.00000
      3       1.5313      2.00000
      4       3.8677      2.00000
      5       7.5313      0.00000
      6      11.7983      0.00000
      7      12.4774      0.00000
      8      13.1164      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7219      2.00000
      2      -0.7874      2.00000
      3       1.5313      2.00000
      4       3.8677      2.00000
      5       7.5313      0.00000
      6      11.7983      0.00000
      7      12.4774      0.00000
      8      13.1164      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7219      2.00000
      2      -0.7874      2.00000
      3       1.5313      2.00000
      4       3.8677      2.00000
      5       7.5313      0.00000
      6      11.7983      0.00000
      7      12.4774      0.00000
      8      13.1164      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7219      2.00000
      2      -0.7874      2.00000
      3       1.5313      2.00000
      4       3.8677      2.00000
      5       7.5313      0.00000
      6      11.7983      0.00000
      7      12.4774      0.00000
      8      13.1164      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
 18.390  25.657   0.000   0.000   0.000   0.000   0.000   0.000
 25.657  35.800   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.513  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.513  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.513
 total augmentation occupancy for first ion, spin component:           1
  5.887  -2.254  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.254   0.932   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.097  -0.000  -0.000  -0.693   0.000  -0.000
 -0.000  -0.000  -0.000   3.097   0.000   0.000  -0.693  -0.000
 -0.000   0.000  -0.000   0.000   3.097  -0.000  -0.000  -0.693
  0.000  -0.000  -0.693   0.000  -0.000   0.166  -0.000   0.000
  0.000  -0.000   0.000  -0.693  -0.000  -0.000   0.166   0.000
  0.000  -0.000  -0.000  -0.000  -0.693   0.000   0.000   0.166


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0394: real time      0.0394
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.38821     3.38821     3.38821
  Ewald     -76.36909   -76.36907   -76.36908    -0.00001    -0.00001    -0.00001
  Hartree     5.21348     5.21349     5.21349    -0.00000    -0.00000    -0.00000
  E(xc)     -25.54661   -25.54661   -25.54661    -0.00000    -0.00000    -0.00000
  Local     -29.58483   -29.58487   -29.58486     0.00002     0.00001     0.00002
  n-local    77.26274    77.26275    77.26274    -0.00000    -0.00000    -0.00000
  augment   -11.31926   -11.31924   -11.31924    -0.00001    -0.00000    -0.00001
  Kinetic    58.12913    58.12913    58.12913    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.17377     1.17378     1.17377    -0.00000    -0.00000    -0.00000
  in kB      47.32064    47.32071    47.32062    -0.00008    -0.00005    -0.00006
  external pressure =       47.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.74
      direct lattice vectors                 reciprocal lattice vectors
     3.830479542  0.000000000  0.000000000     0.261063919 -0.150725357 -0.106578912
     1.915240171  3.317292548  0.000000000    -0.000000000  0.301450652 -0.106578913
     1.915240169  1.105764340  3.127573475    -0.000000000  0.000000000  0.319736693

  length of vectors
     3.830479542  3.830479704  3.830479803     0.319736716  0.319736704  0.319736693


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.149E-04 -.687E-05 0.131E-05   0.109E-04 0.574E-05 -.101E-05   0.520E-05 0.329E-05 -.181E-06   -.735E-08 -.233E-07 -.128E-08
   0.149E-04 0.705E-05 -.130E-05   -.109E-04 -.574E-05 0.101E-05   -.522E-05 -.337E-05 0.177E-06   0.932E-09 -.191E-07 -.189E-08
 -----------------------------------------------------------------------------------------------
   0.281E-07 0.183E-06 0.121E-07   0.123E-15 -.842E-16 -.178E-16   -.124E-07 -.783E-07 -.435E-08   -.642E-08 -.424E-07 -.317E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000         0.000001      0.000002      0.000000
      1.91524      1.10576      0.78189        -0.000001     -0.000002     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.21813427 eV

  energy  without entropy=      -10.21813427  energy(sigma->0) =      -10.21813427
 d Force = 0.1690546E-13[ 0.165E-13, 0.173E-13]  d Energy = 0.4175285E-04-0.418E-04
 d Force = 0.6950314E-13[ 0.688E-13, 0.702E-13]  d Ewald  =-0.2718002E-02 0.272E-02
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.118168940912707       2.000000000000000E-016  0.000000000000000E+000
 -5.908487029734544E-002 -0.102337260353359       1.000000000000000E-016
 -5.908486879217278E-002 -3.411257801445067E-002 -9.648456128133942E-002
 NEBCELL: dcell_next:
  0.129318432502584       1.000000000000000E-016  0.000000000000000E+000
  6.465881641030036E-002  0.111993092140170       1.000000000000000E-016
  6.465881791547301E-002  3.733087281672542E-002  0.105588032935029     
 NEBCELL: havg_prev:
   3.77139507168573       6.999999999999999E-016  3.000000000000000E-016
   1.88569773576336        3.26612391757960       5.000000000000000E-017
   1.88569773501077        1.08870805147487        3.07933119388621     
 NEBCELL: havg_next:
   3.89513875839337       6.500000000000000E-016  3.000000000000000E-016
   1.94756957911718        3.37328909382637       5.000000000000000E-017
   1.94756957836460        1.12442977689045        3.18036749099439     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03134      0.00000      0.00000
     -0.00000     -0.03134      0.00000
     -0.00000     -0.00000     -0.03134
 NEBCELL: average strain next image
      0.03321      0.00000     -0.00000
     -0.00000      0.03321      0.00000
     -0.00000     -0.00000      0.03321
 NEBCELL: distance previous image
     -0.12035      0.00000      0.00000
     -0.00000     -0.12035      0.00000
     -0.00000     -0.00000     -0.12035
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: distance next image
      0.12752      0.00000     -0.00000
     -0.00000      0.12752      0.00000
     -0.00000     -0.00000      0.12752
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.000039    0.231227
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.03587     -0.00000     -0.00000
      0.00000      0.03587     -0.00000
      0.00000      0.00000      0.03587
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force vector
      0.03588      0.00000     -0.00000
     -0.00000      0.03588      0.00000
     -0.00000     -0.00000      0.03587
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.03588      0.00000     -0.00000
     -0.00000      0.03588      0.00000
     -0.00000     -0.00000      0.03587

 NEB: Tangent
 ----------------------------------------------
      0.18832     -0.67613     -0.08591
     -0.18832      0.67613      0.08591

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000002    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000002


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.062137    0.000004    0.000000
 NEBCELL: distance to prev, next image, angle between     0.208451    0.220879  179.999676
 NEBCELL: projections on tangent (spring, REAL)     0.062137    0.529431

 stress matrix after NEB project (eV)
      0.03588      0.00000     -0.00000
     -0.00000      0.03588      0.00000
     -0.00000     -0.00000      0.03587
  FORCES: max atom, RMS     0.000003    0.000003
  FORCE total and by dimension    0.000004    0.000002
  Stress total and by dimension    0.062137    0.035875
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02500
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0022: real time      0.0022
    FEWALD:  cpu time      0.0009: real time      0.0010
    GENKIN:  cpu time      0.0023: real time      0.0023
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3679: real time      0.3693


--------------------------------------- Ionic step       20  -------------------------------------------




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


    POTLOK:  cpu time      0.0145: real time      0.0146
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0415: real time      0.0415
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1011: real time      0.1012

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.6224927E-04  (-0.5024352E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457991 magnetization 

 Broyden mixing:
  rms(total) = 0.69922E-04    rms(broyden)= 0.69921E-04
  rms(prec ) = 0.18344E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38802800
  Ewald energy   TEWEN  =      -229.10307726
  -Hartree energ DENC   =       -15.64006699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83050005
  PAW double counting   =       920.88514911     -885.95153490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.90231310
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21819654 eV

  energy without entropy =      -10.21819654  energy(sigma->0) =      -10.21819654


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0148: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0927: real time      0.0928

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.3382956E-07  (-0.6728379E-09)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457991 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38802800
  Ewald energy   TEWEN  =      -229.10307726
  -Hartree energ DENC   =       -15.64044892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83049033
  PAW double counting   =       920.83433045     -885.90069925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.90266834
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21819650 eV

  energy without entropy =      -10.21819650  energy(sigma->0) =      -10.21819650


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.9900       2 -82.9900
 
 
 
 E-fermi :   6.2769     XC(G=0):  -9.3711     alpha+bet :-12.0696

 val. band max:        6.0110329452   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6893995636   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6783666184
 Fermi energy:         6.2768838140

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0195      2.00000
      2       6.0110      2.00000
      3       6.0110      2.00000
      4       6.0110      2.00000
      5       8.5349      0.00000
      6       8.5349      0.00000
      7       8.5349      0.00000
      8       9.4793      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6301      2.00000
      2       0.6377      2.00000
      3       4.9958      2.00000
      4       4.9958      2.00000
      5       7.7859      0.00000
      6       9.4737      0.00000
      7       9.4737      0.00000
      8      13.8917      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6301      2.00000
      2       0.6377      2.00000
      3       4.9958      2.00000
      4       4.9958      2.00000
      5       7.7859      0.00000
      6       9.4737      0.00000
      7       9.4737      0.00000
      8      13.8917      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6301      2.00000
      2       0.6377      2.00000
      3       4.9958      2.00000
      4       4.9958      2.00000
      5       7.7859      0.00000
      6       9.4737      0.00000
      7       9.4737      0.00000
      8      13.8917      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6301      2.00000
      2       0.6377      2.00000
      3       4.9958      2.00000
      4       4.9958      2.00000
      5       7.7859      0.00000
      6       9.4737      0.00000
      7       9.4737      0.00000
      8      13.8917      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0994      2.00000
      2       0.9907      2.00000
      3       3.5561      2.00000
      4       3.5561      2.00000
      5       6.6894      0.00000
      6       7.9472      0.00000
      7      13.2892      0.00000
      8      13.2892      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.0994      2.00000
      2       0.9907      2.00000
      3       3.5561      2.00000
      4       3.5561      2.00000
      5       6.6894      0.00000
      6       7.9472      0.00000
      7      13.2892      0.00000
      8      13.2892      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.0994      2.00000
      2       0.9907      2.00000
      3       3.5561      2.00000
      4       3.5561      2.00000
      5       6.6894      0.00000
      6       7.9472      0.00000
      7      13.2892      0.00000
      8      13.2892      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7223      2.00000
      2      -0.7878      2.00000
      3       1.5310      2.00000
      4       3.8673      2.00000
      5       7.5308      0.00000
      6      11.7977      0.00000
      7      12.4767      0.00000
      8      13.1155      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7223      2.00000
      2      -0.7878      2.00000
      3       1.5310      2.00000
      4       3.8673      2.00000
      5       7.5308      0.00000
      6      11.7977      0.00000
      7      12.4767      0.00000
      8      13.1155      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7223      2.00000
      2      -0.7878      2.00000
      3       1.5310      2.00000
      4       3.8673      2.00000
      5       7.5308      0.00000
      6      11.7977      0.00000
      7      12.4767      0.00000
      8      13.1155      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7223      2.00000
      2      -0.7878      2.00000
      3       1.5310      2.00000
      4       3.8673      2.00000
      5       7.5308      0.00000
      6      11.7977      0.00000
      7      12.4767      0.00000
      8      13.1155      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7223      2.00000
      2      -0.7878      2.00000
      3       1.5310      2.00000
      4       3.8673      2.00000
      5       7.5308      0.00000
      6      11.7977      0.00000
      7      12.4767      0.00000
      8      13.1155      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7223      2.00000
      2      -0.7878      2.00000
      3       1.5310      2.00000
      4       3.8673      2.00000
      5       7.5308      0.00000
      6      11.7977      0.00000
      7      12.4767      0.00000
      8      13.1155      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
 18.390  25.657   0.000   0.000   0.000   0.000   0.000   0.000
 25.657  35.800   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.513  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.513  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.513
 total augmentation occupancy for first ion, spin component:           1
  5.886  -2.253  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -2.253   0.932   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.097  -0.000  -0.000  -0.693   0.000  -0.000
  0.000  -0.000  -0.000   3.097   0.000   0.000  -0.693  -0.000
 -0.000   0.000  -0.000   0.000   3.097  -0.000  -0.000  -0.693
  0.000  -0.000  -0.693   0.000  -0.000   0.166  -0.000   0.000
 -0.000  -0.000   0.000  -0.693  -0.000  -0.000   0.166   0.000
  0.000  -0.000  -0.000  -0.000  -0.693   0.000   0.000   0.166


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0041: real time      0.0041
    STRESS:  cpu time      0.0382: real time      0.0382
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.38803     3.38803     3.38803
  Ewald     -76.36774   -76.36772   -76.36773    -0.00001    -0.00000    -0.00001
  Hartree     5.21371     5.21371     5.21371    -0.00000    -0.00000    -0.00000
  E(xc)     -25.54626   -25.54626   -25.54626    -0.00000    -0.00000    -0.00000
  Local     -29.58559   -29.58563   -29.58562     0.00002     0.00001     0.00002
  n-local    77.26178    77.26178    77.26178    -0.00000    -0.00000    -0.00000
  augment   -11.31927   -11.31925   -11.31925    -0.00001    -0.00000    -0.00001
  Kinetic    58.12789    58.12789    58.12789    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.17256     1.17256     1.17256    -0.00000    -0.00000    -0.00000
  in kB      47.26910    47.26917    47.26908    -0.00008    -0.00005    -0.00005
  external pressure =       47.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.74
      direct lattice vectors                 reciprocal lattice vectors
     3.830547350  0.000000000  0.000000000     0.261059297 -0.150722689 -0.106577025
     1.915274072  3.317351272  0.000000000    -0.000000000  0.301445315 -0.106577026
     1.915274071  1.105783914  3.127628839    -0.000000000  0.000000000  0.319731033

  length of vectors
     3.830547350  3.830547511  3.830547609     0.319731056  0.319731044  0.319731033


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.146E-04 -.657E-05 0.125E-05   0.107E-04 0.550E-05 -.994E-06   0.506E-05 0.311E-05 -.148E-06   -.140E-07 -.227E-07 0.171E-08
   0.146E-04 0.677E-05 -.123E-05   -.107E-04 -.550E-05 0.994E-06   -.508E-05 -.320E-05 0.139E-06   0.980E-08 -.540E-08 -.432E-08
 -----------------------------------------------------------------------------------------------
   0.301E-07 0.199E-06 0.173E-07   0.711E-15 0.104E-15 -.227E-15   -.148E-07 -.967E-07 -.864E-08   -.423E-08 -.281E-07 -.262E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000         0.000001      0.000002      0.000000
      1.91527      1.10578      0.78191        -0.000001     -0.000002     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.21819650 eV

  energy  without entropy=      -10.21819650  energy(sigma->0) =      -10.21819650
 d Force = 0.2348293E-13[ 0.227E-13, 0.243E-13]  d Energy = 0.6223542E-04-0.622E-04
 d Force = 0.9958291E-13[ 0.981E-13, 0.101E-12]  d Ewald  =-0.4055644E-02 0.406E-02
 


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


    POTLOK:  cpu time      0.0555: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.118236749228100       2.000000000000000E-016  0.000000000000000E+000
 -5.911877188488712E-002 -0.102395984570202       1.000000000000000E-016
 -5.911877039849434E-002 -3.413215125378022E-002 -9.653992572361014E-002
 NEBCELL: dcell_next:
  0.129250624187192       1.000000000000000E-016  0.000000000000000E+000
  6.462491482275867E-002  0.111934367923327       1.000000000000000E-016
  6.462491630915146E-002  3.731129957739587E-002  0.105532668492759     
 NEBCELL: havg_prev:
   3.77142897584342       6.999999999999999E-016  3.000000000000000E-016
   1.88571468655713        3.26615327968802       5.000000000000000E-017
   1.88571468581393        1.08871783809453        3.07935887610734     
 NEBCELL: havg_next:
   3.89517266255107       6.500000000000000E-016  3.000000000000000E-016
   1.94758652991095        3.37331845593479       5.000000000000000E-017
   1.94758652916776        1.12443956351012        3.18039517321553     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03136      0.00000      0.00000
     -0.00000     -0.03136      0.00000
     -0.00000     -0.00000     -0.03136
 NEBCELL: average strain next image
      0.03319      0.00000     -0.00000
     -0.00000      0.03319      0.00000
     -0.00000     -0.00000      0.03319
 NEBCELL: distance previous image
     -0.12042      0.00000      0.00000
     -0.00000     -0.12042      0.00000
     -0.00000     -0.00000     -0.12042
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: distance next image
      0.12746      0.00000     -0.00000
     -0.00000      0.12746      0.00000
     -0.00000     -0.00000      0.12746
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.000101    0.231289
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.03519     -0.00000     -0.00000
      0.00000      0.03519     -0.00000
      0.00000      0.00000      0.03519
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force vector
      0.03519      0.00000     -0.00000
     -0.00000      0.03520      0.00000
     -0.00000     -0.00000      0.03519
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.03519      0.00000     -0.00000
     -0.00000      0.03520      0.00000
     -0.00000     -0.00000      0.03519

 NEB: Tangent
 ----------------------------------------------
      0.23290     -0.66176     -0.08851
     -0.23290      0.66176      0.08851

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000002    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000002


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.060959    0.000004    0.000000
 NEBCELL: distance to prev, next image, angle between     0.208569    0.220761  179.999679
 NEBCELL: projections on tangent (spring, REAL)     0.060959    0.528882

 stress matrix after NEB project (eV)
      0.03519      0.00000     -0.00000
     -0.00000      0.03520      0.00000
     -0.00000     -0.00000      0.03519
  FORCES: max atom, RMS     0.000002    0.000002
  FORCE total and by dimension    0.000003    0.000002
  Stress total and by dimension    0.060959    0.035195
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02500
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0022: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3669: real time      0.3685


--------------------------------------- Ionic step       21  -------------------------------------------




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


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0413: real time      0.0413
     EDDAV:  cpu time      0.0415: real time      0.0415
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1010: real time      0.1011

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.8227106E-04  (-0.8628263E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457983 magnetization 

 Broyden mixing:
  rms(total) = 0.91615E-04    rms(broyden)= 0.91614E-04
  rms(prec ) = 0.24256E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38778986
  Ewald energy   TEWEN  =      -229.09770945
  -Hartree energ DENC   =       -15.64059553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83082864
  PAW double counting   =       920.76566650     -885.83200464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.89791063
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21827881 eV

  energy without entropy =      -10.21827881  energy(sigma->0) =      -10.21827881


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0927: real time      0.0928

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.4972242E-07  (-0.1177411E-08)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457983 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38778986
  Ewald energy   TEWEN  =      -229.09770945
  -Hartree energ DENC   =       -15.64110142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83081592
  PAW double counting   =       920.69933979     -885.76565494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.89838086
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21827876 eV

  energy without entropy =      -10.21827876  energy(sigma->0) =      -10.21827876


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.9909       2 -82.9909
 
 
 
 E-fermi :   6.2762     XC(G=0):  -9.3708     alpha+bet :-12.0688

 val. band max:        6.0102893249   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6887775560   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6784882310
 Fermi energy:         6.2761799746

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0198      2.00000
      2       6.0103      2.00000
      3       6.0103      2.00000
      4       6.0103      2.00000
      5       8.5341      0.00000
      6       8.5341      0.00000
      7       8.5341      0.00000
      8       9.4777      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6305      2.00000
      2       0.6372      2.00000
      3       4.9951      2.00000
      4       4.9951      2.00000
      5       7.7849      0.00000
      6       9.4730      0.00000
      7       9.4730      0.00000
      8      13.8907      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6305      2.00000
      2       0.6372      2.00000
      3       4.9951      2.00000
      4       4.9951      2.00000
      5       7.7849      0.00000
      6       9.4730      0.00000
      7       9.4730      0.00000
      8      13.8907      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6305      2.00000
      2       0.6372      2.00000
      3       4.9951      2.00000
      4       4.9951      2.00000
      5       7.7849      0.00000
      6       9.4730      0.00000
      7       9.4730      0.00000
      8      13.8907      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6305      2.00000
      2       0.6372      2.00000
      3       4.9951      2.00000
      4       4.9951      2.00000
      5       7.7849      0.00000
      6       9.4730      0.00000
      7       9.4730      0.00000
      8      13.8907      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0998      2.00000
      2       0.9900      2.00000
      3       3.5555      2.00000
      4       3.5555      2.00000
      5       6.6888      0.00000
      6       7.9466      0.00000
      7      13.2882      0.00000
      8      13.2882      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.0998      2.00000
      2       0.9900      2.00000
      3       3.5555      2.00000
      4       3.5555      2.00000
      5       6.6888      0.00000
      6       7.9466      0.00000
      7      13.2882      0.00000
      8      13.2882      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.0998      2.00000
      2       0.9900      2.00000
      3       3.5555      2.00000
      4       3.5555      2.00000
      5       6.6888      0.00000
      6       7.9466      0.00000
      7      13.2882      0.00000
      8      13.2882      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7228      2.00000
      2      -0.7884      2.00000
      3       1.5306      2.00000
      4       3.8667      2.00000
      5       7.5301      0.00000
      6      11.7969      0.00000
      7      12.4757      0.00000
      8      13.1144      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7228      2.00000
      2      -0.7884      2.00000
      3       1.5306      2.00000
      4       3.8667      2.00000
      5       7.5301      0.00000
      6      11.7969      0.00000
      7      12.4757      0.00000
      8      13.1144      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7228      2.00000
      2      -0.7884      2.00000
      3       1.5306      2.00000
      4       3.8667      2.00000
      5       7.5301      0.00000
      6      11.7969      0.00000
      7      12.4757      0.00000
      8      13.1144      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7228      2.00000
      2      -0.7884      2.00000
      3       1.5306      2.00000
      4       3.8667      2.00000
      5       7.5301      0.00000
      6      11.7969      0.00000
      7      12.4757      0.00000
      8      13.1144      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7228      2.00000
      2      -0.7884      2.00000
      3       1.5306      2.00000
      4       3.8667      2.00000
      5       7.5301      0.00000
      6      11.7969      0.00000
      7      12.4757      0.00000
      8      13.1144      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7228      2.00000
      2      -0.7884      2.00000
      3       1.5306      2.00000
      4       3.8667      2.00000
      5       7.5301      0.00000
      6      11.7969      0.00000
      7      12.4757      0.00000
      8      13.1144      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
 18.390  25.657   0.000   0.000   0.000   0.000   0.000   0.000
 25.657  35.800   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.513  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.513  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.513
 total augmentation occupancy for first ion, spin component:           1
  5.885  -2.253  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -2.253   0.932   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.097  -0.000  -0.000  -0.693  -0.000  -0.000
  0.000  -0.000  -0.000   3.097   0.000   0.000  -0.693  -0.000
 -0.000   0.000  -0.000   0.000   3.097  -0.000  -0.000  -0.693
  0.000  -0.000  -0.693   0.000  -0.000   0.166   0.000   0.000
 -0.000  -0.000  -0.000  -0.693  -0.000   0.000   0.166   0.000
  0.000  -0.000  -0.000  -0.000  -0.693   0.000   0.000   0.166


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.38779     3.38779     3.38779
  Ewald     -76.36595   -76.36593   -76.36594    -0.00001    -0.00000    -0.00001
  Hartree     5.21400     5.21400     5.21400    -0.00000    -0.00000    -0.00000
  E(xc)     -25.54581   -25.54581   -25.54581    -0.00000    -0.00000    -0.00000
  Local     -29.58657   -29.58661   -29.58660     0.00002     0.00001     0.00002
  n-local    77.26046    77.26047    77.26046    -0.00000    -0.00000    -0.00000
  augment   -11.31927   -11.31926   -11.31925    -0.00001    -0.00000    -0.00001
  Kinetic    58.12624    58.12624    58.12624    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.17090     1.17090     1.17090    -0.00000    -0.00000    -0.00000
  in kB      47.19890    47.19896    47.19887    -0.00008    -0.00004    -0.00005
  external pressure =       47.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.75
      direct lattice vectors                 reciprocal lattice vectors
     3.830637101  0.000000000  0.000000000     0.261053181 -0.150719157 -0.106574528
     1.915318944  3.317428999  0.000000000    -0.000000000  0.301438252 -0.106574529
     1.915318943  1.105809821  3.127702119    -0.000000000  0.000000000  0.319723542

  length of vectors
     3.830637101  3.830637261  3.830637357     0.319723564  0.319723553  0.319723542


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.143E-04 -.625E-05 0.121E-05   0.105E-04 0.518E-05 -.968E-06   0.492E-05 0.292E-05 -.143E-06   -.160E-07 -.216E-07 0.182E-08
   0.144E-04 0.642E-05 -.120E-05   -.105E-04 -.518E-05 0.968E-06   -.494E-05 -.300E-05 0.137E-06   0.124E-07 -.194E-08 -.376E-08
 -----------------------------------------------------------------------------------------------
   0.270E-07 0.178E-06 0.146E-07   -.164E-15 0.127E-15 -.314E-15   -.128E-07 -.843E-07 -.649E-08   -.355E-08 -.235E-07 -.195E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000         0.000001      0.000002      0.000000
      1.91532      1.10581      0.78193        -0.000001     -0.000002     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.21827876 eV

  energy  without entropy=      -10.21827876  energy(sigma->0) =      -10.21827876
 d Force = 0.2815013E-13[ 0.268E-13, 0.295E-13]  d Energy = 0.8225517E-04-0.823E-04
 d Force = 0.1246602E-12[ 0.122E-12, 0.127E-12]  d Ewald  =-0.5367808E-02 0.537E-02
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.118326499987190       2.000000000000000E-016  0.000000000000000E+000
 -5.916364386052053E-002 -0.102473711616232       1.000000000000000E-016
 -5.916364240488936E-002 -3.415805829678753E-002 -9.661320579872346E-002
 NEBCELL: dcell_next:
  0.129160873428101       1.000000000000000E-016  0.000000000000000E+000
  6.458004284712526E-002  0.111856640877297       1.000000000000000E-016
  6.458004430275643E-002  3.728539253438856E-002  0.105459388417645     
 NEBCELL: havg_prev:
   3.77147385122297       6.999999999999999E-016  3.000000000000000E-016
   1.88573712254495        3.26619214321104       5.000000000000000E-017
   1.88573712181713        1.08873079161604        3.07939551614490     
 NEBCELL: havg_next:
   3.89521753793062       6.500000000000000E-016  3.000000000000000E-016
   1.94760896589877        3.37335731945780       5.000000000000000E-017
   1.94760896517095        1.12445251703162        3.18043181325308     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03138      0.00000      0.00000
     -0.00000     -0.03138      0.00000
     -0.00000     -0.00000     -0.03138
 NEBCELL: average strain next image
      0.03317      0.00000     -0.00000
     -0.00000      0.03317      0.00000
     -0.00000     -0.00000      0.03317
 NEBCELL: distance previous image
     -0.12051      0.00000      0.00000
     -0.00000     -0.12051      0.00000
     -0.00000     -0.00000     -0.12051
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: distance next image
      0.12737      0.00000     -0.00000
     -0.00000      0.12737      0.00000
     -0.00000     -0.00000      0.12737
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.000183    0.231372
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.03429     -0.00000     -0.00000
      0.00000      0.03429     -0.00000
      0.00000      0.00000      0.03429
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force vector
      0.03429      0.00000     -0.00000
     -0.00000      0.03429      0.00000
     -0.00000     -0.00000      0.03429
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.03429      0.00000     -0.00000
     -0.00000      0.03429      0.00000
     -0.00000     -0.00000      0.03429

 NEB: Tangent
 ----------------------------------------------
      0.29783     -0.63476     -0.09155
     -0.29783      0.63476      0.09155

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000002    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000002


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.059400    0.000004    0.000000
 NEBCELL: distance to prev, next image, angle between     0.208725    0.220605  179.999682
 NEBCELL: projections on tangent (spring, REAL)     0.059400    0.528134

 stress matrix after NEB project (eV)
      0.03429      0.00000     -0.00000
     -0.00000      0.03429      0.00000
     -0.00000     -0.00000      0.03429
  FORCES: max atom, RMS     0.000002    0.000002
  FORCE total and by dimension    0.000003    0.000002
  Stress total and by dimension    0.059400    0.034295
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02500
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3666: real time      0.3681


--------------------------------------- Ionic step       22  -------------------------------------------




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


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0415: real time      0.0415
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1010: real time      0.1010

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1016855E-03  (-0.1306946E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457969 magnetization 

 Broyden mixing:
  rms(total) = 0.11249E-03    rms(broyden)= 0.11249E-03
  rms(prec ) = 0.30016E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38749503
  Ewald energy   TEWEN  =      -229.09106319
  -Hartree energ DENC   =       -15.64132760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83123431
  PAW double counting   =       920.61018662     -885.67646051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.89253102
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21838049 eV

  energy without entropy =      -10.21838049  energy(sigma->0) =      -10.21838049


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0927: real time      0.0928

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.6724929E-07  (-0.1803172E-08)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457969 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38749503
  Ewald energy   TEWEN  =      -229.09106319
  -Hartree energ DENC   =       -15.64195420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83121873
  PAW double counting   =       920.52911316     -885.59535821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.89311325
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21838043 eV

  energy without entropy =      -10.21838043  energy(sigma->0) =      -10.21838043


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.9919       2 -82.9919
 
 
 
 E-fermi :   6.2753     XC(G=0):  -9.3705     alpha+bet :-12.0677

 val. band max:        6.0093748577   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6880105926   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6786357349
 Fermi energy:         6.2753124694

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0201      2.00000
      2       6.0094      2.00000
      3       6.0094      2.00000
      4       6.0094      2.00000
      5       8.5332      0.00000
      6       8.5332      0.00000
      7       8.5332      0.00000
      8       9.4758      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6309      2.00000
      2       0.6365      2.00000
      3       4.9943      2.00000
      4       4.9943      2.00000
      5       7.7837      0.00000
      6       9.4721      0.00000
      7       9.4721      0.00000
      8      13.8895      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6309      2.00000
      2       0.6365      2.00000
      3       4.9943      2.00000
      4       4.9943      2.00000
      5       7.7837      0.00000
      6       9.4721      0.00000
      7       9.4721      0.00000
      8      13.8895      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6309      2.00000
      2       0.6365      2.00000
      3       4.9943      2.00000
      4       4.9943      2.00000
      5       7.7837      0.00000
      6       9.4721      0.00000
      7       9.4721      0.00000
      8      13.8895      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6309      2.00000
      2       0.6365      2.00000
      3       4.9943      2.00000
      4       4.9943      2.00000
      5       7.7837      0.00000
      6       9.4721      0.00000
      7       9.4721      0.00000
      8      13.8895      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1002      2.00000
      2       0.9892      2.00000
      3       3.5548      2.00000
      4       3.5548      2.00000
      5       6.6880      0.00000
      6       7.9458      0.00000
      7      13.2869      0.00000
      8      13.2869      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1002      2.00000
      2       0.9892      2.00000
      3       3.5548      2.00000
      4       3.5548      2.00000
      5       6.6880      0.00000
      6       7.9458      0.00000
      7      13.2869      0.00000
      8      13.2869      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1002      2.00000
      2       0.9892      2.00000
      3       3.5548      2.00000
      4       3.5548      2.00000
      5       6.6880      0.00000
      6       7.9458      0.00000
      7      13.2869      0.00000
      8      13.2869      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7233      2.00000
      2      -0.7891      2.00000
      3       1.5301      2.00000
      4       3.8659      2.00000
      5       7.5293      0.00000
      6      11.7959      0.00000
      7      12.4745      0.00000
      8      13.1131      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7233      2.00000
      2      -0.7891      2.00000
      3       1.5301      2.00000
      4       3.8659      2.00000
      5       7.5293      0.00000
      6      11.7959      0.00000
      7      12.4745      0.00000
      8      13.1131      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7233      2.00000
      2      -0.7891      2.00000
      3       1.5301      2.00000
      4       3.8659      2.00000
      5       7.5293      0.00000
      6      11.7959      0.00000
      7      12.4745      0.00000
      8      13.1131      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7234      2.00000
      2      -0.7891      2.00000
      3       1.5301      2.00000
      4       3.8659      2.00000
      5       7.5293      0.00000
      6      11.7959      0.00000
      7      12.4745      0.00000
      8      13.1131      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7234      2.00000
      2      -0.7891      2.00000
      3       1.5301      2.00000
      4       3.8659      2.00000
      5       7.5293      0.00000
      6      11.7959      0.00000
      7      12.4745      0.00000
      8      13.1131      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7234      2.00000
      2      -0.7891      2.00000
      3       1.5301      2.00000
      4       3.8659      2.00000
      5       7.5293      0.00000
      6      11.7959      0.00000
      7      12.4745      0.00000
      8      13.1131      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
 18.390  25.657   0.000   0.000   0.000   0.000   0.000   0.000
 25.657  35.800   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.513  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.513  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.513
 total augmentation occupancy for first ion, spin component:           1
  5.884  -2.252  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -2.252   0.932   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   3.096  -0.000   0.000  -0.693  -0.000  -0.000
  0.000  -0.000  -0.000   3.096   0.000   0.000  -0.693  -0.000
 -0.000   0.000   0.000   0.000   3.096  -0.000  -0.000  -0.693
  0.000  -0.000  -0.693   0.000  -0.000   0.166   0.000   0.000
 -0.000   0.000  -0.000  -0.693  -0.000   0.000   0.166   0.000
  0.000  -0.000  -0.000  -0.000  -0.693   0.000   0.000   0.166


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.38750     3.38750     3.38750
  Ewald     -76.36373   -76.36371   -76.36372    -0.00001    -0.00000    -0.00000
  Hartree     5.21436     5.21436     5.21436    -0.00000    -0.00000    -0.00000
  E(xc)     -25.54526   -25.54526   -25.54526    -0.00000    -0.00000    -0.00000
  Local     -29.58777   -29.58781   -29.58780     0.00002     0.00001     0.00002
  n-local    77.25880    77.25880    77.25880    -0.00000    -0.00000    -0.00000
  augment   -11.31926   -11.31925   -11.31924    -0.00001    -0.00000    -0.00001
  Kinetic    58.12418    58.12418    58.12418    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.16881     1.16881     1.16881    -0.00000    -0.00000    -0.00000
  in kB      47.11050    47.11054    47.11046    -0.00007    -0.00004    -0.00005
  external pressure =       47.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.75
      direct lattice vectors                 reciprocal lattice vectors
     3.830748234  0.000000000  0.000000000     0.261045608 -0.150714784 -0.106571437
     1.915374507  3.317525243  0.000000000    -0.000000000  0.301429507 -0.106571437
     1.915374505  1.105841900  3.127792857    -0.000000000  0.000000000  0.319714267

  length of vectors
     3.830748234  3.830748392  3.830748485     0.319714289  0.319714277  0.319714267


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.140E-04 -.584E-05 0.117E-05   0.102E-04 0.480E-05 -.935E-06   0.475E-05 0.268E-05 -.133E-06   -.197E-07 -.238E-07 0.295E-08
   0.140E-04 0.602E-05 -.115E-05   -.102E-04 -.480E-05 0.935E-06   -.476E-05 -.277E-05 0.125E-06   0.162E-07 0.890E-09 -.491E-08
 -----------------------------------------------------------------------------------------------
   0.262E-07 0.173E-06 0.147E-07   0.727E-16 -.103E-15 -.987E-16   -.131E-07 -.859E-07 -.738E-08   -.346E-08 -.229E-07 -.196E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000         0.000001      0.000002      0.000000
      1.91537      1.10584      0.78195        -0.000001     -0.000002     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.21838043 eV

  energy  without entropy=      -10.21838043  energy(sigma->0) =      -10.21838043
 d Force = 0.3048611E-13[ 0.285E-13, 0.324E-13]  d Energy = 0.1016680E-03-0.102E-03
 d Force = 0.1436376E-12[ 0.140E-12, 0.147E-12]  d Ewald  =-0.6646255E-02 0.665E-02
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.118437632477234       2.000000000000000E-016  0.000000000000000E+000
 -5.921920588566199E-002 -0.102569955870994       1.000000000000000E-016
 -5.921920447141660E-002 -3.419013729236231E-002 -9.670394368046287E-002
 NEBCELL: dcell_next:
  0.129049740938058       1.000000000000000E-016  0.000000000000000E+000
  6.452448082198381E-002  0.111760396622534       1.000000000000000E-016
  6.452448223622920E-002  3.725331353881378E-002  0.105368650535906     
 NEBCELL: havg_prev:
   3.77152941746799       6.999999999999999E-016  3.000000000000000E-016
   1.88576490355752        3.26624026533842       5.000000000000000E-017
   1.88576490285040        1.08874683111382        3.07944088508577     
 NEBCELL: havg_next:
   3.89527310417564       6.500000000000000E-016  3.000000000000000E-016
   1.94763674691134        3.37340544158518       5.000000000000000E-017
   1.94763674620422        1.12446855652941        3.18047718219395     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03141      0.00000      0.00000
     -0.00000     -0.03141      0.00000
     -0.00000     -0.00000     -0.03141
 NEBCELL: average strain next image
      0.03314      0.00000     -0.00000
     -0.00000      0.03314      0.00000
     -0.00000     -0.00000      0.03314
 NEBCELL: distance previous image
     -0.12062      0.00000      0.00000
     -0.00000     -0.12062      0.00000
     -0.00000     -0.00000     -0.12062
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: distance next image
      0.12725      0.00000     -0.00000
     -0.00000      0.12725      0.00000
     -0.00000     -0.00000      0.12725
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.000285    0.231473
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.03318     -0.00000     -0.00000
      0.00000      0.03318     -0.00000
      0.00000      0.00000      0.03318
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force vector
      0.03318      0.00000     -0.00000
     -0.00000      0.03318      0.00000
     -0.00000     -0.00000      0.03318
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.03318      0.00000     -0.00000
     -0.00000      0.03318      0.00000
     -0.00000     -0.00000      0.03318

 NEB: Tangent
 ----------------------------------------------
      0.38582     -0.58504     -0.09416
     -0.38582      0.58504      0.09416

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000002    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000001


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.057469    0.000003    0.000000
 NEBCELL: distance to prev, next image, angle between     0.208918    0.220412  179.999686
 NEBCELL: projections on tangent (spring, REAL)     0.057469    0.527190

 stress matrix after NEB project (eV)
      0.03318      0.00000     -0.00000
     -0.00000      0.03318      0.00000
     -0.00000     -0.00000      0.03318
  FORCES: max atom, RMS     0.000002    0.000002
  FORCE total and by dimension    0.000003    0.000002
  Stress total and by dimension    0.057469    0.033180
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02500
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3665: real time      0.3679


--------------------------------------- Ionic step       23  -------------------------------------------




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


    POTLOK:  cpu time      0.0145: real time      0.0146
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0416: real time      0.0416
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1012: real time      0.1012

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1203528E-03  (-0.1823624E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457949 magnetization 

 Broyden mixing:
  rms(total) = 0.13268E-03    rms(broyden)= 0.13268E-03
  rms(prec ) = 0.35591E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38714535
  Ewald energy   TEWEN  =      -229.08318023
  -Hartree energ DENC   =       -15.64225817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83171465
  PAW double counting   =       920.42062085     -885.48681430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.88620784
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21850085 eV

  energy without entropy =      -10.21850085  energy(sigma->0) =      -10.21850085


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0928: real time      0.0929

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.8611437E-07  (-0.2534022E-08)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457949 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38714535
  Ewald energy   TEWEN  =      -229.08318023
  -Hartree energ DENC   =       -15.64300154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83169630
  PAW double counting   =       920.32531307     -885.39147198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.88689842
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21850076 eV

  energy without entropy =      -10.21850076  energy(sigma->0) =      -10.21850076


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.9932       2 -82.9932
 
 
 
 E-fermi :   6.2743     XC(G=0):  -9.3701     alpha+bet :-12.0665

 val. band max:        6.0082952762   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6871033512   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6788080751
 Fermi energy:         6.2742864728

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0204      2.00000
      2       6.0083      2.00000
      3       6.0083      2.00000
      4       6.0083      2.00000
      5       8.5321      0.00000
      6       8.5321      0.00000
      7       8.5321      0.00000
      8       9.4735      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6314      2.00000
      2       0.6358      2.00000
      3       4.9933      2.00000
      4       4.9933      2.00000
      5       7.7823      0.00000
      6       9.4710      0.00000
      7       9.4710      0.00000
      8      13.8880      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6314      2.00000
      2       0.6358      2.00000
      3       4.9933      2.00000
      4       4.9933      2.00000
      5       7.7823      0.00000
      6       9.4710      0.00000
      7       9.4710      0.00000
      8      13.8880      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6314      2.00000
      2       0.6358      2.00000
      3       4.9933      2.00000
      4       4.9933      2.00000
      5       7.7823      0.00000
      6       9.4710      0.00000
      7       9.4710      0.00000
      8      13.8880      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6314      2.00000
      2       0.6358      2.00000
      3       4.9933      2.00000
      4       4.9933      2.00000
      5       7.7823      0.00000
      6       9.4710      0.00000
      7       9.4710      0.00000
      8      13.8880      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1007      2.00000
      2       0.9882      2.00000
      3       3.5540      2.00000
      4       3.5540      2.00000
      5       6.6871      0.00000
      6       7.9449      0.00000
      7      13.2854      0.00000
      8      13.2854      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1007      2.00000
      2       0.9882      2.00000
      3       3.5540      2.00000
      4       3.5540      2.00000
      5       6.6871      0.00000
      6       7.9449      0.00000
      7      13.2854      0.00000
      8      13.2854      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1007      2.00000
      2       0.9882      2.00000
      3       3.5540      2.00000
      4       3.5540      2.00000
      5       6.6871      0.00000
      6       7.9449      0.00000
      7      13.2854      0.00000
      8      13.2854      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7240      2.00000
      2      -0.7899      2.00000
      3       1.5296      2.00000
      4       3.8651      2.00000
      5       7.5284      0.00000
      6      11.7948      0.00000
      7      12.4731      0.00000
      8      13.1115      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7240      2.00000
      2      -0.7899      2.00000
      3       1.5296      2.00000
      4       3.8651      2.00000
      5       7.5284      0.00000
      6      11.7948      0.00000
      7      12.4731      0.00000
      8      13.1115      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7240      2.00000
      2      -0.7899      2.00000
      3       1.5296      2.00000
      4       3.8651      2.00000
      5       7.5284      0.00000
      6      11.7948      0.00000
      7      12.4731      0.00000
      8      13.1115      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7240      2.00000
      2      -0.7899      2.00000
      3       1.5296      2.00000
      4       3.8651      2.00000
      5       7.5284      0.00000
      6      11.7948      0.00000
      7      12.4731      0.00000
      8      13.1115      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7240      2.00000
      2      -0.7899      2.00000
      3       1.5296      2.00000
      4       3.8651      2.00000
      5       7.5284      0.00000
      6      11.7948      0.00000
      7      12.4731      0.00000
      8      13.1115      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7240      2.00000
      2      -0.7899      2.00000
      3       1.5296      2.00000
      4       3.8651      2.00000
      5       7.5284      0.00000
      6      11.7948      0.00000
      7      12.4731      0.00000
      8      13.1115      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
 18.390  25.657   0.000   0.000   0.000   0.000   0.000   0.000
 25.657  35.801   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.513  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.513  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.513
 total augmentation occupancy for first ion, spin component:           1
  5.883  -2.252  -0.000   0.000  -0.000   0.000   0.000   0.000
 -2.252   0.931   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.096   0.000   0.000  -0.693  -0.000  -0.000
  0.000   0.000   0.000   3.096   0.000  -0.000  -0.693  -0.000
 -0.000   0.000   0.000   0.000   3.096  -0.000  -0.000  -0.693
  0.000  -0.000  -0.693  -0.000  -0.000   0.166   0.000   0.000
  0.000  -0.000  -0.000  -0.693  -0.000   0.000   0.166   0.000
  0.000  -0.000  -0.000  -0.000  -0.693   0.000   0.000   0.166


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.38715     3.38715     3.38715
  Ewald     -76.36110   -76.36109   -76.36109    -0.00001    -0.00000    -0.00000
  Hartree     5.21478     5.21478     5.21478    -0.00000    -0.00000    -0.00000
  E(xc)     -25.54461   -25.54461   -25.54461    -0.00000    -0.00000    -0.00000
  Local     -29.58918   -29.58921   -29.58921     0.00002     0.00001     0.00001
  n-local    77.25679    77.25679    77.25679    -0.00000    -0.00000    -0.00000
  augment   -11.31924   -11.31923   -11.31923    -0.00001    -0.00000    -0.00001
  Kinetic    58.12172    58.12172    58.12172    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.16630     1.16630     1.16630    -0.00000    -0.00000    -0.00000
  in kB      47.00446    47.00449    47.00442    -0.00007    -0.00003    -0.00004
  external pressure =       47.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.75
      direct lattice vectors                 reciprocal lattice vectors
     3.830880054  0.000000000  0.000000000     0.261036625 -0.150709598 -0.106567769
     1.915440411  3.317639403  0.000000000    -0.000000000  0.301419135 -0.106567770
     1.915440410  1.105879950  3.127900486    -0.000000000  0.000000000  0.319703266

  length of vectors
     3.830880054  3.830880210  3.830880301     0.319703287  0.319703276  0.319703266


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.136E-04 -.540E-05 0.111E-05   0.983E-05 0.436E-05 -.897E-06   0.456E-05 0.243E-05 -.126E-06   -.220E-07 -.223E-07 0.376E-08
   0.136E-04 0.554E-05 -.110E-05   -.983E-05 -.436E-05 0.897E-06   -.457E-05 -.249E-05 0.122E-06   0.195E-07 0.540E-08 -.512E-08
 -----------------------------------------------------------------------------------------------
   0.201E-07 0.132E-06 0.107E-07   -.360E-15 -.110E-15 0.850E-16   -.964E-08 -.605E-07 -.446E-08   -.255E-08 -.169E-07 -.136E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000         0.000001      0.000001      0.000000
      1.91544      1.10588      0.78198        -0.000001     -0.000001     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.21850076 eV

  energy  without entropy=      -10.21850076  energy(sigma->0) =      -10.21850076
 d Force = 0.3030423E-13[ 0.277E-13, 0.329E-13]  d Energy = 0.1203339E-03-0.120E-03
 d Force = 0.1557501E-12[ 0.151E-12, 0.161E-12]  d Ewald  =-0.7882958E-02 0.788E-02
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.118569452388268       2.000000000000000E-016  0.000000000000000E+000
 -5.928511082456245E-002 -0.102684116004108       1.000000000000000E-016
 -5.928510946149612E-002 -3.422818782293024E-002 -9.681157245897731E-002
 NEBCELL: dcell_next:
  0.128917921027023       1.000000000000000E-016  0.000000000000000E+000
  6.445857588308335E-002  0.111646236489421       1.000000000000000E-016
  6.445857724614967E-002  3.721526300824585E-002  0.105261021757391     
 NEBCELL: havg_prev:
   3.77159532742351       6.999999999999999E-016  3.000000000000000E-016
   1.88579785602697        3.26629734540498       5.000000000000000E-017
   1.88579785534544        1.08876585637911        3.07949469947502     
 NEBCELL: havg_next:
   3.89533901413115       6.500000000000000E-016  3.000000000000000E-016
   1.94766969938079        3.37346252165174       5.000000000000000E-017
   1.94766969869926        1.12448758179469        3.18053099658321     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03145      0.00000      0.00000
     -0.00000     -0.03145      0.00000
     -0.00000     -0.00000     -0.03145
 NEBCELL: average strain next image
      0.03310      0.00000     -0.00000
     -0.00000      0.03310      0.00000
     -0.00000     -0.00000      0.03310
 NEBCELL: distance previous image
     -0.12075      0.00000      0.00000
     -0.00000     -0.12075      0.00000
     -0.00000     -0.00000     -0.12075
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: distance next image
      0.12712      0.00000     -0.00000
     -0.00000      0.12712      0.00000
     -0.00000     -0.00000      0.12712
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.000405    0.231594
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.03186     -0.00000     -0.00000
      0.00000      0.03186     -0.00000
      0.00000      0.00000      0.03186
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force vector
      0.03186      0.00000     -0.00000
     -0.00000      0.03186      0.00000
     -0.00000     -0.00000      0.03186
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.03186      0.00000     -0.00000
     -0.00000      0.03186      0.00000
     -0.00000     -0.00000      0.03186

 NEB: Tangent
 ----------------------------------------------
      0.49347     -0.49758     -0.09434
     -0.49347      0.49758      0.09434

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000002    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000001


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.055180    0.000003    0.000000
 NEBCELL: distance to prev, next image, angle between     0.209147    0.220183  179.999690
 NEBCELL: projections on tangent (spring, REAL)     0.055180    0.526058

 stress matrix after NEB project (eV)
      0.03186      0.00000     -0.00000
     -0.00000      0.03186      0.00000
     -0.00000     -0.00000      0.03186
  FORCES: max atom, RMS     0.000002    0.000002
  FORCE total and by dimension    0.000002    0.000001
  Stress total and by dimension    0.055180    0.031858
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02750
 OPT: FIRE, alpha         0.09900


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


      MLFF:  cpu time      0.0009: real time      0.0014
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0024: real time      0.0024
     LOOP+:  cpu time      0.3668: real time      0.3683


--------------------------------------- Ionic step       24  -------------------------------------------




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


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0418: real time      0.0418
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1012: real time      0.1013

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1539524E-03  (-0.3044285E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457931 magnetization 

 Broyden mixing:
  rms(total) = 0.17163E-03    rms(broyden)= 0.17163E-03
  rms(prec ) = 0.45681E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38669702
  Ewald energy   TEWEN  =      -229.07307245
  -Hartree energ DENC   =       -15.64331046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83233358
  PAW double counting   =       920.19824707     -885.26434437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.87796951
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21865480 eV

  energy without entropy =      -10.21865480  energy(sigma->0) =      -10.21865480


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0413
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0929: real time      0.0930

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.1229989E-06  (-0.4180790E-08)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457931 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38669702
  Ewald energy   TEWEN  =      -229.07307245
  -Hartree energ DENC   =       -15.64426414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83230968
  PAW double counting   =       920.07440760     -885.14046132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.87885584
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21865468 eV

  energy without entropy =      -10.21865468  energy(sigma->0) =      -10.21865468


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.9948       2 -82.9948
 
 
 
 E-fermi :   6.2730     XC(G=0):  -9.3696     alpha+bet :-12.0649

 val. band max:        6.0068997284   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6859354027   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6790356743
 Fermi energy:         6.2729649397

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0209      2.00000
      2       6.0069      2.00000
      3       6.0069      2.00000
      4       6.0069      2.00000
      5       8.5306      0.00000
      6       8.5306      0.00000
      7       8.5306      0.00000
      8       9.4706      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6320      2.00000
      2       0.6348      2.00000
      3       4.9920      2.00000
      4       4.9920      2.00000
      5       7.7804      0.00000
      6       9.4696      0.00000
      7       9.4696      0.00000
      8      13.8862      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6320      2.00000
      2       0.6348      2.00000
      3       4.9920      2.00000
      4       4.9920      2.00000
      5       7.7804      0.00000
      6       9.4696      0.00000
      7       9.4696      0.00000
      8      13.8862      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6320      2.00000
      2       0.6348      2.00000
      3       4.9920      2.00000
      4       4.9920      2.00000
      5       7.7804      0.00000
      6       9.4696      0.00000
      7       9.4696      0.00000
      8      13.8862      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6320      2.00000
      2       0.6348      2.00000
      3       4.9920      2.00000
      4       4.9920      2.00000
      5       7.7804      0.00000
      6       9.4696      0.00000
      7       9.4696      0.00000
      8      13.8862      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1014      2.00000
      2       0.9869      2.00000
      3       3.5529      2.00000
      4       3.5529      2.00000
      5       6.6859      0.00000
      6       7.9438      0.00000
      7      13.2834      0.00000
      8      13.2834      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1014      2.00000
      2       0.9869      2.00000
      3       3.5529      2.00000
      4       3.5529      2.00000
      5       6.6859      0.00000
      6       7.9438      0.00000
      7      13.2834      0.00000
      8      13.2834      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1014      2.00000
      2       0.9869      2.00000
      3       3.5529      2.00000
      4       3.5529      2.00000
      5       6.6859      0.00000
      6       7.9438      0.00000
      7      13.2834      0.00000
      8      13.2834      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7250      2.00000
      2      -0.7909      2.00000
      3       1.5288      2.00000
      4       3.8639      2.00000
      5       7.5271      0.00000
      6      11.7933      0.00000
      7      12.4713      0.00000
      8      13.1094      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7250      2.00000
      2      -0.7909      2.00000
      3       1.5288      2.00000
      4       3.8639      2.00000
      5       7.5271      0.00000
      6      11.7933      0.00000
      7      12.4713      0.00000
      8      13.1094      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7250      2.00000
      2      -0.7909      2.00000
      3       1.5288      2.00000
      4       3.8639      2.00000
      5       7.5271      0.00000
      6      11.7933      0.00000
      7      12.4713      0.00000
      8      13.1094      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7250      2.00000
      2      -0.7909      2.00000
      3       1.5288      2.00000
      4       3.8639      2.00000
      5       7.5271      0.00000
      6      11.7933      0.00000
      7      12.4713      0.00000
      8      13.1094      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7250      2.00000
      2      -0.7909      2.00000
      3       1.5288      2.00000
      4       3.8639      2.00000
      5       7.5271      0.00000
      6      11.7933      0.00000
      7      12.4713      0.00000
      8      13.1094      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7250      2.00000
      2      -0.7909      2.00000
      3       1.5288      2.00000
      4       3.8639      2.00000
      5       7.5271      0.00000
      6      11.7933      0.00000
      7      12.4713      0.00000
      8      13.1094      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
 18.390  25.658   0.000   0.000   0.000   0.000   0.000   0.000
 25.658  35.801   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.513  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.513  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.513
 total augmentation occupancy for first ion, spin component:           1
  5.882  -2.251  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -2.251   0.931   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   3.096   0.000   0.000  -0.693  -0.000  -0.000
  0.000  -0.000   0.000   3.096   0.000  -0.000  -0.693  -0.000
 -0.000   0.000   0.000   0.000   3.096  -0.000  -0.000  -0.693
  0.000  -0.000  -0.693  -0.000  -0.000   0.166   0.000   0.000
 -0.000   0.000  -0.000  -0.693  -0.000   0.000   0.166   0.000
  0.000  -0.000  -0.000  -0.000  -0.693   0.000   0.000   0.166


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0382: real time      0.0382
    FORCOR:  cpu time      0.0151: real time      0.0151
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0009: real time      0.0009
    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     3.38670     3.38670     3.38670
  Ewald     -76.35773   -76.35772   -76.35773    -0.00001    -0.00000    -0.00000
  Hartree     5.21532     5.21533     5.21532    -0.00000    -0.00000    -0.00000
  E(xc)     -25.54377   -25.54377   -25.54377    -0.00000    -0.00000    -0.00000
  Local     -29.59102   -29.59105   -29.59105     0.00002     0.00001     0.00001
  n-local    77.25429    77.25429    77.25429    -0.00000    -0.00000    -0.00000
  augment   -11.31924   -11.31923   -11.31922    -0.00001    -0.00000    -0.00001
  Kinetic    58.11860    58.11860    58.11860    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.16315     1.16315     1.16315    -0.00000    -0.00000    -0.00000
  in kB      46.87133    46.87135    46.87128    -0.00006    -0.00003    -0.00004
  external pressure =       46.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.76
      direct lattice vectors                 reciprocal lattice vectors
     3.831049091  0.000000000  0.000000000     0.261025107 -0.150702948 -0.106563067
     1.915524924  3.317785795  0.000000000    -0.000000000  0.301405836 -0.106563067
     1.915524922  1.105928744  3.128038502    -0.000000000  0.000000000  0.319689160

  length of vectors
     3.831049091  3.831049244  3.831049332     0.319689181  0.319689169  0.319689160


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.131E-04 -.482E-05 0.103E-05   0.939E-05 0.382E-05 -.848E-06   0.430E-05 0.209E-05 -.103E-06   -.296E-07 -.283E-07 0.646E-08
   0.131E-04 0.497E-05 -.102E-05   -.939E-05 -.382E-05 0.848E-06   -.431E-05 -.216E-05 0.962E-07   0.265E-07 0.784E-08 -.825E-08
 -----------------------------------------------------------------------------------------------
   0.229E-07 0.151E-06 0.132E-07   -.214E-15 -.261E-16 0.292E-15   -.117E-07 -.774E-07 -.695E-08   -.310E-08 -.205E-07 -.179E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000         0.000001      0.000001      0.000000
      1.91552      1.10593      0.78201        -0.000001     -0.000001     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.21865468 eV

  energy  without entropy=      -10.21865468  energy(sigma->0) =      -10.21865468
 d Force = 0.3031674E-13[ 0.264E-13, 0.342E-13]  d Energy = 0.1539155E-03-0.154E-03
 d Force = 0.1777669E-12[ 0.170E-12, 0.185E-12]  d Ewald  =-0.1010779E-01 0.101E-01
 


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


    POTLOK:  cpu time      0.0559: real time      0.0559


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


 NEBCELL: dcell_prev:
 -0.118738489532688       2.000000000000000E-016  0.000000000000000E+000
 -5.936962294194426E-002 -0.102830507284887       1.000000000000000E-016
 -5.936962164447923E-002 -3.427698131039358E-002 -9.694958842131296E-002
 NEBCELL: dcell_next:
  0.128748883882604       1.000000000000000E-016  0.000000000000000E+000
  6.437406376570154E-002  0.111499845208642       1.000000000000000E-016
  6.437406506316656E-002  3.716646952078251E-002  0.105123005795056     
 NEBCELL: havg_prev:
   3.77167984599572       6.999999999999999E-016  3.000000000000000E-016
   1.88584011208566        3.26637054104536       5.000000000000000E-017
   1.88584011143693        1.08879025312284        3.07956370745619     
 NEBCELL: havg_next:
   3.89542353270336       6.500000000000000E-016  3.000000000000000E-016
   1.94771195543948        3.37353571729213       5.000000000000000E-017
   1.94771195479075        1.12451197853843        3.18060000456438     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03149      0.00000      0.00000
     -0.00000     -0.03149      0.00000
     -0.00000     -0.00000     -0.03149
 NEBCELL: average strain next image
      0.03306      0.00000     -0.00000
     -0.00000      0.03306      0.00000
     -0.00000     -0.00000      0.03306
 NEBCELL: distance previous image
     -0.12092      0.00000      0.00000
     -0.00000     -0.12092      0.00000
     -0.00000     -0.00000     -0.12092
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: distance next image
      0.12695      0.00000     -0.00000
     -0.00000      0.12695      0.00000
     -0.00000     -0.00000      0.12695
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.000559    0.231748
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.03016     -0.00000     -0.00000
      0.00000      0.03016     -0.00000
      0.00000      0.00000      0.03016
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force vector
      0.03016      0.00000     -0.00000
     -0.00000      0.03016      0.00000
     -0.00000     -0.00000      0.03016
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.03016      0.00000     -0.00000
     -0.00000      0.03016      0.00000
     -0.00000     -0.00000      0.03016

 NEB: Tangent
 ----------------------------------------------
      0.61240     -0.34239     -0.08798
     -0.61240      0.34239      0.08798

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000002    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.052243    0.000003    0.000000
 NEBCELL: distance to prev, next image, angle between     0.209441    0.219889  179.999696
 NEBCELL: projections on tangent (spring, REAL)     0.052243    0.524637

 stress matrix after NEB project (eV)
      0.03016      0.00000     -0.00000
     -0.00000      0.03016      0.00000
     -0.00000     -0.00000      0.03016
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000002    0.000001
  Stress total and by dimension    0.052243    0.030163
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.03025
 OPT: FIRE, alpha         0.09801


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0024: real time      0.0024
     LOOP+:  cpu time      0.3674: real time      0.3688


--------------------------------------- Ionic step       25  -------------------------------------------




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


    POTLOK:  cpu time      0.0145: real time      0.0146
    SETDIJ:  cpu time      0.0413: real time      0.0413
     EDDAV:  cpu time      0.0415: real time      0.0415
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1012: real time      0.1012

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1937847E-03  (-0.4840060E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457906 magnetization 

 Broyden mixing:
  rms(total) = 0.21645E-03    rms(broyden)= 0.21645E-03
  rms(prec ) = 0.57664E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38613094
  Ewald energy   TEWEN  =      -229.06030860
  -Hartree energ DENC   =       -15.64467453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83311368
  PAW double counting   =       919.90831610     -884.97429175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.86760048
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21884858 eV

  energy without entropy =      -10.21884858  energy(sigma->0) =      -10.21884858


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0148: real time      0.0149
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0927: real time      0.0928

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.1759735E-06  (-0.6659110E-08)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38613094
  Ewald energy   TEWEN  =      -229.06030860
  -Hartree energ DENC   =       -15.64587845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83308360
  PAW double counting   =       919.75225510     -884.81817560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.86871934
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21884841 eV

  energy without entropy =      -10.21884841  energy(sigma->0) =      -10.21884841


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.9969       2 -82.9969
 
 
 
 E-fermi :   6.2713     XC(G=0):  -9.3690     alpha+bet :-12.0629

 val. band max:        6.0051404965   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6844615962   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6793210996
 Fermi energy:         6.2712970525

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0215      2.00000
      2       6.0051      2.00000
      3       6.0051      2.00000
      4       6.0051      2.00000
      5       8.5288      0.00000
      6       8.5288      0.00000
      7       8.5288      0.00000
      8       9.4668      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6328      2.00000
      2       0.6336      2.00000
      3       4.9904      2.00000
      4       4.9904      2.00000
      5       7.7781      0.00000
      6       9.4678      0.00000
      7       9.4678      0.00000
      8      13.8838      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6328      2.00000
      2       0.6336      2.00000
      3       4.9904      2.00000
      4       4.9904      2.00000
      5       7.7781      0.00000
      6       9.4678      0.00000
      7       9.4678      0.00000
      8      13.8838      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6328      2.00000
      2       0.6336      2.00000
      3       4.9904      2.00000
      4       4.9904      2.00000
      5       7.7781      0.00000
      6       9.4678      0.00000
      7       9.4678      0.00000
      8      13.8838      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6328      2.00000
      2       0.6336      2.00000
      3       4.9904      2.00000
      4       4.9904      2.00000
      5       7.7781      0.00000
      6       9.4678      0.00000
      7       9.4678      0.00000
      8      13.8838      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1023      2.00000
      2       0.9853      2.00000
      3       3.5516      2.00000
      4       3.5516      2.00000
      5       6.6845      0.00000
      6       7.9423      0.00000
      7      13.2809      0.00000
      8      13.2809      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1023      2.00000
      2       0.9853      2.00000
      3       3.5516      2.00000
      4       3.5516      2.00000
      5       6.6845      0.00000
      6       7.9423      0.00000
      7      13.2809      0.00000
      8      13.2809      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1023      2.00000
      2       0.9853      2.00000
      3       3.5516      2.00000
      4       3.5516      2.00000
      5       6.6845      0.00000
      6       7.9423      0.00000
      7      13.2809      0.00000
      8      13.2809      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7261      2.00000
      2      -0.7922      2.00000
      3       1.5279      2.00000
      4       3.8625      2.00000
      5       7.5256      0.00000
      6      11.7914      0.00000
      7      12.4690      0.00000
      8      13.1068      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7261      2.00000
      2      -0.7922      2.00000
      3       1.5279      2.00000
      4       3.8625      2.00000
      5       7.5256      0.00000
      6      11.7914      0.00000
      7      12.4690      0.00000
      8      13.1068      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7261      2.00000
      2      -0.7922      2.00000
      3       1.5279      2.00000
      4       3.8625      2.00000
      5       7.5256      0.00000
      6      11.7914      0.00000
      7      12.4690      0.00000
      8      13.1068      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7261      2.00000
      2      -0.7922      2.00000
      3       1.5279      2.00000
      4       3.8625      2.00000
      5       7.5256      0.00000
      6      11.7914      0.00000
      7      12.4690      0.00000
      8      13.1068      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7261      2.00000
      2      -0.7922      2.00000
      3       1.5279      2.00000
      4       3.8625      2.00000
      5       7.5256      0.00000
      6      11.7914      0.00000
      7      12.4690      0.00000
      8      13.1068      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7261      2.00000
      2      -0.7922      2.00000
      3       1.5279      2.00000
      4       3.8625      2.00000
      5       7.5256      0.00000
      6      11.7914      0.00000
      7      12.4690      0.00000
      8      13.1068      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
 18.391  25.658   0.000   0.000   0.000   0.000   0.000   0.000
 25.658  35.801   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.513  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.513  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.513
 total augmentation occupancy for first ion, spin component:           1
  5.880  -2.250  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.250   0.931   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.095   0.000   0.000  -0.693  -0.000  -0.000
 -0.000   0.000   0.000   3.095   0.000  -0.000  -0.693  -0.000
 -0.000   0.000   0.000   0.000   3.095  -0.000  -0.000  -0.693
  0.000  -0.000  -0.693  -0.000  -0.000   0.166   0.000   0.000
  0.000  -0.000  -0.000  -0.693  -0.000   0.000   0.166   0.000
  0.000  -0.000  -0.000  -0.000  -0.693   0.000   0.000   0.166


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0384: real time      0.0384
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.38613     3.38613     3.38613
  Ewald     -76.35347   -76.35347   -76.35347    -0.00000    -0.00000    -0.00000
  Hartree     5.21601     5.21601     5.21601    -0.00000    -0.00000    -0.00000
  E(xc)     -25.54270   -25.54270   -25.54270    -0.00000    -0.00000    -0.00000
  Local     -29.59334   -29.59336   -29.59336     0.00002     0.00001     0.00001
  n-local    77.25111    77.25111    77.25111    -0.00000    -0.00000    -0.00000
  augment   -11.31923   -11.31922   -11.31921    -0.00001    -0.00000    -0.00001
  Kinetic    58.11465    58.11465    58.11465    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.15915     1.15915     1.15915    -0.00000    -0.00000    -0.00000
  in kB      46.70262    46.70262    46.70256    -0.00005    -0.00002    -0.00003
  external pressure =       46.70 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.77
      direct lattice vectors                 reciprocal lattice vectors
     3.831262568  0.000000000  0.000000000     0.261010563 -0.150694550 -0.106557129
     1.915631654  3.317970672  0.000000000    -0.000000000  0.301389041 -0.106557129
     1.915631653  1.105990365  3.128212802    -0.000000000  0.000000000  0.319671347

  length of vectors
     3.831262568  3.831262718  3.831262801     0.319671367  0.319671356  0.319671347


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.125E-04 -.418E-05 0.950E-06   0.885E-05 0.317E-05 -.786E-06   0.401E-05 0.172E-05 -.968E-07   -.339E-07 -.250E-07 0.699E-08
   0.125E-04 0.425E-05 -.944E-06   -.885E-05 -.317E-05 0.786E-06   -.402E-05 -.175E-05 0.950E-07   0.325E-07 0.158E-07 -.766E-08
 -----------------------------------------------------------------------------------------------
   0.115E-07 0.758E-07 0.564E-08   -.237E-15 0.759E-17 0.279E-15   -.423E-08 -.275E-07 -.182E-08   -.138E-08 -.917E-08 -.665E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000         0.000000      0.000001      0.000000
      1.91563      1.10599      0.78205        -0.000000     -0.000001     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.21884841 eV

  energy  without entropy=      -10.21884841  energy(sigma->0) =      -10.21884841
 d Force = 0.2604615E-13[ 0.204E-13, 0.317E-13]  d Energy = 0.1937317E-03-0.194E-03
 d Force = 0.1920685E-12[ 0.181E-12, 0.203E-12]  d Ewald  =-0.1276385E-01 0.128E-01
 


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


    POTLOK:  cpu time      0.0557: real time      0.0557


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


 NEBCELL: dcell_prev:
 -0.118951966731685       2.000000000000000E-016  0.000000000000000E+000
 -5.947635334519541E-002 -0.103015384782274       1.000000000000000E-016
 -5.947635213155333E-002 -3.433860265480537E-002 -9.712388880819889E-002
 NEBCELL: dcell_next:
  0.128535406683607       1.000000000000000E-016  0.000000000000000E+000
  6.426733336245039E-002  0.111314967711255       1.000000000000000E-016
  6.426733457609246E-002  3.710484817637072E-002  0.104948705408170     
 NEBCELL: havg_prev:
   3.77178658459522       6.999999999999999E-016  3.000000000000000E-016
   1.88589347728729        3.26646297979406       5.000000000000000E-017
   1.88589347668046        1.08882106379504        3.07965085764963     
 NEBCELL: havg_next:
   3.89553027130286       6.500000000000000E-016  3.000000000000000E-016
   1.94776532064111        3.37362815604082       5.000000000000000E-017
   1.94776532003429        1.12454278921063        3.18068715475782     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03155      0.00000      0.00000
     -0.00000     -0.03155      0.00000
     -0.00000     -0.00000     -0.03155
 NEBCELL: average strain next image
      0.03300      0.00000     -0.00000
     -0.00000      0.03300      0.00000
     -0.00000     -0.00000      0.03300
 NEBCELL: distance previous image
     -0.12113      0.00000      0.00000
     -0.00000     -0.12113      0.00000
     -0.00000     -0.00000     -0.12113
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEBCELL: distance next image
      0.12674      0.00000     -0.00000
     -0.00000      0.12674      0.00000
     -0.00000     -0.00000      0.12674
     -0.00000      0.00000      0.00000
      0.00000     -0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.000753    0.231941
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.02802     -0.00000     -0.00000
      0.00000      0.02802     -0.00000
      0.00000      0.00000      0.02802
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000
 NEBCELL: force vector
      0.02802      0.00000     -0.00000
     -0.00000      0.02802      0.00000
     -0.00000     -0.00000      0.02802
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.02802      0.00000     -0.00000
     -0.00000      0.02802      0.00000
     -0.00000     -0.00000      0.02802

 NEB: Tangent
 ----------------------------------------------
      0.69309     -0.12103     -0.07059
     -0.69309      0.12103      0.07059

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000001    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000     -0.00000
     -0.00000      0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.048535    0.000002    0.000000
 NEBCELL: distance to prev, next image, angle between     0.209811    0.219518  179.999703
 NEBCELL: projections on tangent (spring, REAL)     0.048535    0.522836

 stress matrix after NEB project (eV)
      0.02802      0.00000     -0.00000
     -0.00000      0.02802      0.00000
     -0.00000     -0.00000      0.02802
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000001    0.000001
  Stress total and by dimension    0.048535    0.028022
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.03328
 OPT: FIRE, alpha         0.09703


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3671: real time      0.3685


--------------------------------------- Ionic step       26  -------------------------------------------




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


    POTLOK:  cpu time      0.0145: real time      0.0146
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0415: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1009: real time      0.1010

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.2402582E-03  (-0.7482492E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457874 magnetization 

 Broyden mixing:
  rms(total) = 0.26895E-03    rms(broyden)= 0.26895E-03
  rms(prec ) = 0.71775E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38542633
  Ewald energy   TEWEN  =      -229.04441950
  -Hartree energ DENC   =       -15.64641158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83408424
  PAW double counting   =       919.54319405     -884.60901579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.85472943
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21908884 eV

  energy without entropy =      -10.21908884  energy(sigma->0) =      -10.21908884


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0928: real time      0.0929

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.2493574E-06  (-0.1031609E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457874 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38542633
  Ewald energy   TEWEN  =      -229.04441950
  -Hartree energ DENC   =       -15.64791049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83404688
  PAW double counting   =       919.34954777     -884.41530067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.85612238
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21908859 eV

  energy without entropy =      -10.21908859  energy(sigma->0) =      -10.21908859


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.9994       2 -82.9994
 
 
 
 E-fermi :   6.2692     XC(G=0):  -9.3682     alpha+bet :-12.0603

 val. band max:        6.0029538643   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6826284308   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6796745665
 Fermi energy:         6.2692220993

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0222      2.00000
      2       6.0030      2.00000
      3       6.0030      2.00000
      4       6.0030      2.00000
      5       8.5266      0.00000
      6       8.5266      0.00000
      7       8.5266      0.00000
      8       9.4622      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6338      2.00000
      2       0.6320      2.00000
      3       4.9883      2.00000
      4       4.9883      2.00000
      5       7.7752      0.00000
      6       9.4657      0.00000
      7       9.4657      0.00000
      8      13.8809      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6338      2.00000
      2       0.6320      2.00000
      3       4.9883      2.00000
      4       4.9883      2.00000
      5       7.7752      0.00000
      6       9.4657      0.00000
      7       9.4657      0.00000
      8      13.8809      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6338      2.00000
      2       0.6320      2.00000
      3       4.9883      2.00000
      4       4.9883      2.00000
      5       7.7752      0.00000
      6       9.4657      0.00000
      7       9.4657      0.00000
      8      13.8809      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6338      2.00000
      2       0.6320      2.00000
      3       4.9883      2.00000
      4       4.9883      2.00000
      5       7.7752      0.00000
      6       9.4657      0.00000
      7       9.4657      0.00000
      8      13.8809      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1034      2.00000
      2       0.9833      2.00000
      3       3.5499      2.00000
      4       3.5499      2.00000
      5       6.6826      0.00000
      6       7.9405      0.00000
      7      13.2778      0.00000
      8      13.2778      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1034      2.00000
      2       0.9833      2.00000
      3       3.5499      2.00000
      4       3.5499      2.00000
      5       6.6826      0.00000
      6       7.9405      0.00000
      7      13.2778      0.00000
      8      13.2778      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1034      2.00000
      2       0.9833      2.00000
      3       3.5499      2.00000
      4       3.5499      2.00000
      5       6.6826      0.00000
      6       7.9405      0.00000
      7      13.2778      0.00000
      8      13.2778      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7275      2.00000
      2      -0.7939      2.00000
      3       1.5268      2.00000
      4       3.8607      2.00000
      5       7.5237      0.00000
      6      11.7890      0.00000
      7      12.4661      0.00000
      8      13.1035      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7275      2.00000
      2      -0.7939      2.00000
      3       1.5268      2.00000
      4       3.8607      2.00000
      5       7.5237      0.00000
      6      11.7890      0.00000
      7      12.4661      0.00000
      8      13.1035      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7275      2.00000
      2      -0.7939      2.00000
      3       1.5268      2.00000
      4       3.8607      2.00000
      5       7.5237      0.00000
      6      11.7890      0.00000
      7      12.4661      0.00000
      8      13.1035      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7275      2.00000
      2      -0.7939      2.00000
      3       1.5268      2.00000
      4       3.8607      2.00000
      5       7.5237      0.00000
      6      11.7890      0.00000
      7      12.4661      0.00000
      8      13.1035      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7275      2.00000
      2      -0.7939      2.00000
      3       1.5268      2.00000
      4       3.8607      2.00000
      5       7.5237      0.00000
      6      11.7890      0.00000
      7      12.4661      0.00000
      8      13.1035      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7275      2.00000
      2      -0.7939      2.00000
      3       1.5268      2.00000
      4       3.8607      2.00000
      5       7.5237      0.00000
      6      11.7890      0.00000
      7      12.4661      0.00000
      8      13.1035      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
 18.391  25.658   0.000   0.000   0.000   0.000   0.000   0.000
 25.658  35.802   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.513  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.513  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.513
 total augmentation occupancy for first ion, spin component:           1
  5.878  -2.249  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -2.249   0.930   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   3.094   0.000   0.000  -0.692  -0.000  -0.000
  0.000  -0.000   0.000   3.094   0.000  -0.000  -0.692  -0.000
 -0.000   0.000   0.000   0.000   3.094  -0.000  -0.000  -0.692
  0.000  -0.000  -0.692  -0.000  -0.000   0.165   0.000   0.000
 -0.000   0.000  -0.000  -0.692  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.692   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.38543     3.38543     3.38543
  Ewald     -76.34818   -76.34817   -76.34817    -0.00000     0.00000    -0.00000
  Hartree     5.21686     5.21687     5.21687    -0.00000    -0.00000    -0.00000
  E(xc)     -25.54139   -25.54139   -25.54139    -0.00000    -0.00000    -0.00000
  Local     -29.59621   -29.59623   -29.59623     0.00002     0.00000     0.00001
  n-local    77.24713    77.24713    77.24713    -0.00000     0.00000    -0.00000
  augment   -11.31921   -11.31920   -11.31920    -0.00001    -0.00000    -0.00001
  Kinetic    58.10973    58.10973    58.10973    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.15417     1.15417     1.15417    -0.00000    -0.00000    -0.00000
  in kB      46.49199    46.49197    46.49192    -0.00004    -0.00001    -0.00003
  external pressure =       46.49 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.77
      direct lattice vectors                 reciprocal lattice vectors
     3.831528349  0.000000000  0.000000000     0.260992458 -0.150684096 -0.106549738
     1.915764534  3.318200846  0.000000000    -0.000000000  0.301368135 -0.106549737
     1.915764533  1.106067084  3.128429807    -0.000000000  0.000000000  0.319649173

  length of vectors
     3.831528349  3.831528494  3.831528572     0.319649192  0.319649181  0.319649173


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.117E-04 -.332E-05 0.806E-06   0.821E-05 0.241E-05 -.710E-06   0.363E-05 0.122E-05 -.491E-07   -.462E-07 -.374E-07 0.123E-07
   0.117E-04 0.348E-05 -.791E-06   -.821E-05 -.241E-05 0.710E-06   -.364E-05 -.131E-05 0.411E-07   0.428E-07 0.146E-07 -.144E-07
 -----------------------------------------------------------------------------------------------
   0.247E-07 0.162E-06 0.145E-07   -.589E-15 -.114E-15 0.164E-15   -.137E-07 -.896E-07 -.800E-08   -.345E-08 -.228E-07 -.203E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000         0.000000      0.000000      0.000000
      1.91576      1.10607      0.78211        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.21908859 eV

  energy  without entropy=      -10.21908859  energy(sigma->0) =      -10.21908859
 d Force = 0.1616256E-13[ 0.862E-14, 0.237E-13]  d Energy = 0.2401848E-03-0.240E-03
 d Force = 0.1931995E-12[ 0.178E-12, 0.208E-12]  d Ewald  =-0.1588910E-01 0.159E-01
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.119217747573500       2.000000000000000E-016  0.000000000000000E+000
 -5.960923348587355E-002 -0.103245558421325       1.000000000000000E-016
 -5.960923237234161E-002 -3.441532172636563E-002 -9.734089400739165E-002
 NEBCELL: dcell_next:
  0.128269625841792       1.000000000000000E-016  0.000000000000000E+000
  6.413445322177225E-002  0.111084794072204       1.000000000000000E-016
  6.413445433530418E-002  3.702812910481046E-002  0.104731700208977     
 NEBCELL: havg_prev:
   3.77191947501612       6.999999999999999E-016  3.000000000000000E-016
   1.88595991735762        3.26657806661358       5.000000000000000E-017
   1.88595991680086        1.08885942333082        3.07975936024923     
 NEBCELL: havg_next:
   3.89566316172377       6.500000000000000E-016  3.000000000000000E-016
   1.94783176071145        3.37374324286035       5.000000000000000E-017
   1.94783176015468        1.12458114874641        3.18079565735742     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03161      0.00000      0.00000
     -0.00000     -0.03161      0.00000
     -0.00000     -0.00000     -0.03161
 NEBCELL: average strain next image
      0.03294      0.00000     -0.00000
     -0.00000      0.03294      0.00000
     -0.00000     -0.00000      0.03294
 NEBCELL: distance previous image
     -0.12140      0.00000      0.00000
     -0.00000     -0.12140      0.00000
     -0.00000     -0.00000     -0.12140
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: distance next image
      0.12647      0.00000     -0.00000
     -0.00000      0.12647      0.00000
     -0.00000     -0.00000      0.12647
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.000993    0.232181
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.02536     -0.00000     -0.00000
      0.00000      0.02536     -0.00000
      0.00000      0.00000      0.02536
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000
 NEBCELL: force vector
      0.02536      0.00000     -0.00000
     -0.00000      0.02536      0.00000
     -0.00000     -0.00000      0.02536
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.02536      0.00000     -0.00000
     -0.00000      0.02536      0.00000
     -0.00000     -0.00000      0.02536

 NEB: Tangent
 ----------------------------------------------
      0.69812      0.10286     -0.04524
     -0.69812     -0.10286      0.04524

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.043919    0.000002    0.000000
 NEBCELL: distance to prev, next image, angle between     0.210273    0.219057  179.999711
 NEBCELL: projections on tangent (spring, REAL)     0.043919    0.520587

 stress matrix after NEB project (eV)
      0.02536      0.00000     -0.00000
     -0.00000      0.02536      0.00000
     -0.00000     -0.00000      0.02536
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.043919    0.025357
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.03660
 OPT: FIRE, alpha         0.09606


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3662: real time      0.3677


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0413: real time      0.0413
     EDDAV:  cpu time      0.0415: real time      0.0415
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1011: real time      0.1011

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.2933998E-03  (-0.1124416E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457831 magnetization 

 Broyden mixing:
  rms(total) = 0.32952E-03    rms(broyden)= 0.32952E-03
  rms(prec ) = 0.88084E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38456168
  Ewald energy   TEWEN  =      -229.02491809
  -Hartree energ DENC   =       -15.64859321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83527473
  PAW double counting   =       919.09034528     -884.15597501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.83897939
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21938224 eV

  energy without entropy =      -10.21938224  energy(sigma->0) =      -10.21938224


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0927: real time      0.0928

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.3490298E-06  (-0.1553469E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457831 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38456168
  Ewald energy   TEWEN  =      -229.02491809
  -Hartree energ DENC   =       -15.65043317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83522898
  PAW double counting   =       918.85340584     -883.91895086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.84068923
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21938189 eV

  energy without entropy =      -10.21938189  energy(sigma->0) =      -10.21938189


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0026       2 -83.0026
 
 
 
 E-fermi :   6.2667     XC(G=0):  -9.3672     alpha+bet :-12.0573

 val. band max:        6.0002744335   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6803805049   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6801060714
 Fermi energy:         6.2666770711

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0231      2.00000
      2       6.0003      2.00000
      3       6.0003      2.00000
      4       6.0003      2.00000
      5       8.5239      0.00000
      6       8.5239      0.00000
      7       8.5239      0.00000
      8       9.4566      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6350      2.00000
      2       0.6301      2.00000
      3       4.9859      2.00000
      4       4.9859      2.00000
      5       7.7717      0.00000
      6       9.4630      0.00000
      7       9.4630      0.00000
      8      13.8773      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6350      2.00000
      2       0.6301      2.00000
      3       4.9859      2.00000
      4       4.9859      2.00000
      5       7.7717      0.00000
      6       9.4630      0.00000
      7       9.4630      0.00000
      8      13.8773      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6350      2.00000
      2       0.6301      2.00000
      3       4.9859      2.00000
      4       4.9859      2.00000
      5       7.7717      0.00000
      6       9.4630      0.00000
      7       9.4630      0.00000
      8      13.8773      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6350      2.00000
      2       0.6301      2.00000
      3       4.9859      2.00000
      4       4.9859      2.00000
      5       7.7717      0.00000
      6       9.4630      0.00000
      7       9.4630      0.00000
      8      13.8773      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1047      2.00000
      2       0.9808      2.00000
      3       3.5478      2.00000
      4       3.5478      2.00000
      5       6.6804      0.00000
      6       7.9383      0.00000
      7      13.2741      0.00000
      8      13.2741      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1047      2.00000
      2       0.9808      2.00000
      3       3.5478      2.00000
      4       3.5478      2.00000
      5       6.6804      0.00000
      6       7.9383      0.00000
      7      13.2741      0.00000
      8      13.2741      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1047      2.00000
      2       0.9808      2.00000
      3       3.5478      2.00000
      4       3.5478      2.00000
      5       6.6804      0.00000
      6       7.9383      0.00000
      7      13.2741      0.00000
      8      13.2741      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7292      2.00000
      2      -0.7959      2.00000
      3       1.5253      2.00000
      4       3.8586      2.00000
      5       7.5213      0.00000
      6      11.7861      0.00000
      7      12.4626      0.00000
      8      13.0995      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7292      2.00000
      2      -0.7959      2.00000
      3       1.5253      2.00000
      4       3.8586      2.00000
      5       7.5213      0.00000
      6      11.7861      0.00000
      7      12.4626      0.00000
      8      13.0995      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7292      2.00000
      2      -0.7959      2.00000
      3       1.5253      2.00000
      4       3.8586      2.00000
      5       7.5213      0.00000
      6      11.7861      0.00000
      7      12.4626      0.00000
      8      13.0995      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7292      2.00000
      2      -0.7959      2.00000
      3       1.5253      2.00000
      4       3.8586      2.00000
      5       7.5213      0.00000
      6      11.7861      0.00000
      7      12.4626      0.00000
      8      13.0995      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7292      2.00000
      2      -0.7959      2.00000
      3       1.5253      2.00000
      4       3.8586      2.00000
      5       7.5213      0.00000
      6      11.7861      0.00000
      7      12.4626      0.00000
      8      13.0995      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7292      2.00000
      2      -0.7959      2.00000
      3       1.5253      2.00000
      4       3.8586      2.00000
      5       7.5213      0.00000
      6      11.7861      0.00000
      7      12.4626      0.00000
      8      13.0995      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
 18.391  25.659   0.000   0.000   0.000   0.000   0.000   0.000
 25.659  35.803   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.513  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.513  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.513
 total augmentation occupancy for first ion, spin component:           1
  5.875  -2.247  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.247   0.929   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.093   0.000   0.000  -0.692  -0.000  -0.000
 -0.000   0.000   0.000   3.093   0.000  -0.000  -0.692  -0.000
 -0.000   0.000   0.000   0.000   3.093  -0.000  -0.000  -0.692
  0.000  -0.000  -0.692  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.692  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.692   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0039: real time      0.0039
    STRESS:  cpu time      0.0380: real time      0.0380
    FORCOR:  cpu time      0.0151: real time      0.0151
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.38456     3.38456     3.38456
  Ewald     -76.34167   -76.34167   -76.34167    -0.00000     0.00000    -0.00000
  Hartree     5.21791     5.21791     5.21791    -0.00000     0.00000    -0.00000
  E(xc)     -25.53977   -25.53977   -25.53977    -0.00000    -0.00000    -0.00000
  Local     -29.59973   -29.59975   -29.59975     0.00002     0.00000     0.00001
  n-local    77.24224    77.24224    77.24224     0.00000     0.00000     0.00000
  augment   -11.31919   -11.31918   -11.31917    -0.00001    -0.00000    -0.00001
  Kinetic    58.10368    58.10368    58.10368    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.14802     1.14802     1.14802    -0.00000    -0.00000    -0.00000
  in kB      46.23271    46.23267    46.23263    -0.00003    -0.00000    -0.00002
  external pressure =       46.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.78
      direct lattice vectors                 reciprocal lattice vectors
     3.831854604  0.000000000  0.000000000     0.260970236 -0.150671265 -0.106540665
     1.915927649  3.318483392  0.000000000    -0.000000000  0.301342475 -0.106540665
     1.915927648  1.106161260  3.128696189    -0.000000000  0.000000000  0.319621957

  length of vectors
     3.831854604  3.831854744  3.831854815     0.319621976  0.319621965  0.319621957


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.109E-04 -.253E-05 0.713E-06   0.750E-05 0.156E-05 -.628E-06   0.327E-05 0.765E-06 -.615E-07   -.482E-07 -.246E-07 0.102E-07
   0.109E-04 0.253E-05 -.714E-06   -.750E-05 -.156E-05 0.628E-06   -.326E-05 -.743E-06 0.643E-07   0.485E-07 0.268E-07 -.987E-08
 -----------------------------------------------------------------------------------------------
   -.440E-09 -.216E-08 -.116E-08   -.483E-17 -.963E-16 -.261E-15   0.326E-08 0.216E-07 0.275E-08   0.343E-09 0.213E-08 0.341E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000        -0.000000     -0.000000      0.000000
      1.91593      1.10616      0.78217         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.21938189 eV

  energy  without entropy=      -10.21938189  energy(sigma->0) =      -10.21938189
 d Force = 0.1635918E-15[-0.928E-14, 0.960E-14]  d Energy = 0.2933001E-03-0.293E-03
 d Force = 0.1710150E-12[ 0.153E-12, 0.189E-12]  d Ewald  =-0.1950141E-01 0.195E-01
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.119544003133537       2.000000000000000E-016  0.000000000000000E+000
 -5.977234848776636E-002 -0.103528104302027       1.000000000000000E-016
 -5.977234750402727E-002 -3.450949712315921E-002 -9.760727535577551E-002
 NEBCELL: dcell_next:
  0.127943370281755       1.000000000000000E-016  0.000000000000000E+000
  6.397133821987944E-002  0.110802248191501       1.000000000000000E-016
  6.397133920361853E-002  3.693395370801689E-002  0.104465318860593     
 NEBCELL: havg_prev:
   3.77208260279614       6.999999999999999E-016  3.000000000000000E-016
   1.88604147485857        3.26671933955393       5.000000000000000E-017
   1.88604147436670        1.08890651102922        3.07989255092342     
 NEBCELL: havg_next:
   3.89582628950379       6.500000000000000E-016  3.000000000000000E-016
   1.94791331821239        3.37388451580070       5.000000000000000E-017
   1.94791331772052        1.12462823644481        3.18092884803161     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03170      0.00000      0.00000
     -0.00000     -0.03170      0.00000
     -0.00000     -0.00000     -0.03170
 NEBCELL: average strain next image
      0.03285      0.00000     -0.00000
     -0.00000      0.03285      0.00000
     -0.00000     -0.00000      0.03285
 NEBCELL: distance previous image
     -0.12173      0.00000      0.00000
     -0.00000     -0.12173      0.00000
     -0.00000     -0.00000     -0.12173
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: distance next image
      0.12615      0.00000     -0.00000
     -0.00000      0.12615      0.00000
     -0.00000     -0.00000      0.12615
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.001286    0.232475
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: springs
      0.02209     -0.00000     -0.00000
      0.00000      0.02209     -0.00000
      0.00000      0.00000      0.02209
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000
 NEBCELL: force vector
      0.02209      0.00000     -0.00000
     -0.00000      0.02209      0.00000
     -0.00000     -0.00000      0.02209
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: stress
      0.02209      0.00000     -0.00000
     -0.00000      0.02209      0.00000
     -0.00000     -0.00000      0.02209

 NEB: Tangent
 ----------------------------------------------
      0.65225      0.27248     -0.01809
     -0.65225     -0.27248      0.01809

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000

 NEBCELL: par spring, perp REAL, dneb     0.038253    0.000002    0.000000
 NEBCELL: distance to prev, next image, angle between     0.210840    0.218490  179.999720
 NEBCELL: projections on tangent (spring, REAL)     0.038253    0.517815

 stress matrix after NEB project (eV)
      0.02209      0.00000     -0.00000
     -0.00000      0.02209      0.00000
     -0.00000     -0.00000      0.02209
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000001    0.000000
  Stress total and by dimension    0.038253    0.022086
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.04026
 OPT: FIRE, alpha         0.09510


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


      MLFF:  cpu time      0.0008: real time      0.0014
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0010
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3662: real time      0.3677


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0415: real time      0.0415
     EDDAV:  cpu time      0.0417: real time      0.0417
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1015: real time      0.1016

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.3526198E-03  (-0.1640137E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457777 magnetization 

 Broyden mixing:
  rms(total) = 0.39765E-03    rms(broyden)= 0.39764E-03
  rms(prec ) = 0.10651E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38351626
  Ewald energy   TEWEN  =      -229.00133551
  -Hartree energ DENC   =       -15.65129518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83671342
  PAW double counting   =       918.53670334     -883.60209691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.81999408
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21973486 eV

  energy without entropy =      -10.21973486  energy(sigma->0) =      -10.21973486


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0927: real time      0.0928

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.4808408E-06  (-0.2271077E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457777 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38351626
  Ewald energy   TEWEN  =      -229.00133551
  -Hartree energ DENC   =       -15.65352068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83665820
  PAW double counting   =       918.25126305     -883.31655392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.82206215
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21973438 eV

  energy without entropy =      -10.21973438  energy(sigma->0) =      -10.21973438


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0063       2 -83.0063
 
 
 
 E-fermi :   6.2636     XC(G=0):  -9.3660     alpha+bet :-12.0535

 val. band max:        5.9970398618   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6776647750   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6806249132
 Fermi energy:         6.2636014934

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0241      2.00000
      2       5.9970      2.00000
      3       5.9970      2.00000
      4       5.9970      2.00000
      5       8.5206      0.00000
      6       8.5206      0.00000
      7       8.5206      0.00000
      8       9.4498      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6365      2.00000
      2       0.6279      2.00000
      3       4.9829      2.00000
      4       4.9829      2.00000
      5       7.7674      0.00000
      6       9.4598      0.00000
      7       9.4598      0.00000
      8      13.8730      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6365      2.00000
      2       0.6279      2.00000
      3       4.9829      2.00000
      4       4.9829      2.00000
      5       7.7674      0.00000
      6       9.4598      0.00000
      7       9.4598      0.00000
      8      13.8730      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6365      2.00000
      2       0.6279      2.00000
      3       4.9829      2.00000
      4       4.9829      2.00000
      5       7.7674      0.00000
      6       9.4598      0.00000
      7       9.4598      0.00000
      8      13.8730      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6365      2.00000
      2       0.6279      2.00000
      3       4.9829      2.00000
      4       4.9829      2.00000
      5       7.7674      0.00000
      6       9.4598      0.00000
      7       9.4598      0.00000
      8      13.8730      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1063      2.00000
      2       0.9779      2.00000
      3       3.5453      2.00000
      4       3.5453      2.00000
      5       6.6777      0.00000
      6       7.9356      0.00000
      7      13.2695      0.00000
      8      13.2695      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1063      2.00000
      2       0.9779      2.00000
      3       3.5453      2.00000
      4       3.5453      2.00000
      5       6.6777      0.00000
      6       7.9356      0.00000
      7      13.2695      0.00000
      8      13.2695      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1063      2.00000
      2       0.9779      2.00000
      3       3.5453      2.00000
      4       3.5453      2.00000
      5       6.6777      0.00000
      6       7.9356      0.00000
      7      13.2695      0.00000
      8      13.2695      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7313      2.00000
      2      -0.7983      2.00000
      3       1.5236      2.00000
      4       3.8560      2.00000
      5       7.5184      0.00000
      6      11.7826      0.00000
      7      12.4583      0.00000
      8      13.0947      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7313      2.00000
      2      -0.7983      2.00000
      3       1.5236      2.00000
      4       3.8560      2.00000
      5       7.5184      0.00000
      6      11.7826      0.00000
      7      12.4583      0.00000
      8      13.0947      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7313      2.00000
      2      -0.7983      2.00000
      3       1.5236      2.00000
      4       3.8560      2.00000
      5       7.5184      0.00000
      6      11.7826      0.00000
      7      12.4583      0.00000
      8      13.0947      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7313      2.00000
      2      -0.7983      2.00000
      3       1.5236      2.00000
      4       3.8560      2.00000
      5       7.5184      0.00000
      6      11.7826      0.00000
      7      12.4583      0.00000
      8      13.0947      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7313      2.00000
      2      -0.7983      2.00000
      3       1.5236      2.00000
      4       3.8560      2.00000
      5       7.5184      0.00000
      6      11.7826      0.00000
      7      12.4583      0.00000
      8      13.0947      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7313      2.00000
      2      -0.7983      2.00000
      3       1.5236      2.00000
      4       3.8560      2.00000
      5       7.5184      0.00000
      6      11.7826      0.00000
      7      12.4583      0.00000
      8      13.0947      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
 18.392  25.659   0.000   0.000   0.000   0.000   0.000   0.000
 25.659  35.803   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.513  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.513  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.513
 total augmentation occupancy for first ion, spin component:           1
  5.872  -2.246   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -2.246   0.928   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   3.092   0.000   0.000  -0.692  -0.000  -0.000
  0.000  -0.000   0.000   3.092   0.000  -0.000  -0.692  -0.000
 -0.000   0.000   0.000   0.000   3.092  -0.000  -0.000  -0.692
 -0.000  -0.000  -0.692  -0.000  -0.000   0.165   0.000   0.000
 -0.000   0.000  -0.000  -0.692  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.692   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.38352     3.38352     3.38352
  Ewald     -76.33381   -76.33381   -76.33381    -0.00000     0.00000    -0.00000
  Hartree     5.21917     5.21917     5.21917    -0.00000     0.00000    -0.00000
  E(xc)     -25.53783   -25.53783   -25.53783    -0.00000    -0.00000    -0.00000
  Local     -29.60397   -29.60398   -29.60399     0.00001     0.00000     0.00001
  n-local    77.23629    77.23629    77.23629     0.00000     0.00000     0.00000
  augment   -11.31915   -11.31914   -11.31914    -0.00001    -0.00000    -0.00001
  Kinetic    58.09635    58.09635    58.09635    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.14057     1.14057     1.14057    -0.00000     0.00000    -0.00000
  in kB      45.91829    45.91823    45.91820    -0.00002     0.00001    -0.00001
  external pressure =       45.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.80
      direct lattice vectors                 reciprocal lattice vectors
     3.832249212  0.000000000  0.000000000     0.260943364 -0.150655749 -0.106529695
     1.916124937  3.318825132  0.000000000    -0.000000000  0.301311446 -0.106529694
     1.916124936  1.106275165  3.129018378    -0.000000000  0.000000000  0.319589047

  length of vectors
     3.832249212  3.832249343  3.832249408     0.319589064  0.319589054  0.319589047


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.988E-05 -.159E-05 0.473E-06   0.678E-05 0.799E-06 -.522E-06   0.282E-05 0.211E-06 0.284E-07   -.675E-07 -.450E-07 0.215E-07
   0.991E-05 0.181E-05 -.455E-06   -.678E-05 -.799E-06 0.522E-06   -.284E-05 -.337E-06 -.400E-07   0.627E-07 0.138E-07 -.241E-07
 -----------------------------------------------------------------------------------------------
   0.325E-07 0.213E-06 0.185E-07   -.188E-15 -.457E-16 -.231E-15   -.192E-07 -.127E-06 -.116E-07   -.477E-08 -.312E-07 -.269E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000001     -0.000000
      1.91612      1.10628      0.78225         0.000000      0.000001      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.21973438 eV

  energy  without entropy=      -10.21973438  energy(sigma->0) =      -10.21973438
 d Force =-0.1478644E-13[-0.217E-13,-0.790E-14]  d Energy = 0.3524879E-03-0.352E-03
 d Force = 0.1078733E-12[ 0.938E-13, 0.122E-12]  d Ewald  =-0.2358258E-01 0.236E-01
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.119938610952710       2.000000000000000E-016  0.000000000000000E+000
 -5.996963667468425E-002 -0.103869844157644       1.000000000000000E-016
 -5.996963583343629E-002 -3.462340273513131E-002 -9.792946448270889E-002
 NEBCELL: dcell_next:
  0.127548762462582       1.000000000000000E-016  0.000000000000000E+000
  6.377405003296155E-002  0.110460508335884       1.000000000000000E-016
  6.377405087420951E-002  3.682004809604478E-002  0.104143129733660     
 NEBCELL: havg_prev:
   3.77227990670573       6.999999999999999E-016  3.000000000000000E-016
   1.88614011895203        3.26689020948174       5.000000000000000E-017
   1.88614011853141        1.08896346383521        3.08005364548689     
 NEBCELL: havg_next:
   3.89602359341338       6.500000000000000E-016  3.000000000000000E-016
   1.94801196230585        3.37405538572851       5.000000000000000E-017
   1.94801196188523        1.12468518925079        3.18108994259507     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03180      0.00000      0.00000
     -0.00000     -0.03180      0.00000
     -0.00000     -0.00000     -0.03180
 NEBCELL: average strain next image
      0.03275      0.00000     -0.00000
     -0.00000      0.03275      0.00000
     -0.00000     -0.00000      0.03275
 NEBCELL: distance previous image
     -0.12212      0.00000      0.00000
     -0.00000     -0.12212      0.00000
     -0.00000     -0.00000     -0.12212
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12575      0.00000     -0.00000
     -0.00000      0.12575      0.00000
     -0.00000     -0.00000      0.12575
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.001639    0.232827
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
      0.01813     -0.00000     -0.00000
      0.00000      0.01813     -0.00000
      0.00000      0.00000      0.01813
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force vector
      0.01813      0.00000     -0.00000
     -0.00000      0.01813      0.00000
     -0.00000     -0.00000      0.01813
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
      0.01813      0.00000     -0.00000
     -0.00000      0.01813      0.00000
     -0.00000     -0.00000      0.01813

 NEB: Tangent
 ----------------------------------------------
      0.60372      0.36813      0.00262
     -0.60372     -0.36813     -0.00262

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000001    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000001


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.031400    0.000002    0.000000
 NEBCELL: distance to prev, next image, angle between     0.211525    0.217805  179.999731
 NEBCELL: projections on tangent (spring, REAL)     0.031400    0.514453

 stress matrix after NEB project (eV)
      0.01813      0.00000     -0.00000
     -0.00000      0.01813      0.00000
     -0.00000     -0.00000      0.01813
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000001    0.000001
  Stress total and by dimension    0.031400    0.018129
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.04429
 OPT: FIRE, alpha         0.09415


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0023: real time      0.0023
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3671: real time      0.3686


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0416: real time      0.0416
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1011: real time      0.1012

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.4163820E-03  (-0.2314752E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457708 magnetization 

 Broyden mixing:
  rms(total) = 0.47208E-03    rms(broyden)= 0.47207E-03
  rms(prec ) = 0.12669E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38227285
  Ewald energy   TEWEN  =      -228.97328013
  -Hartree energ DENC   =       -15.65459494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83842368
  PAW double counting   =       917.87005808     -882.93516543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.79748955
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22015124 eV

  energy without entropy =      -10.22015124  energy(sigma->0) =      -10.22015124


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0366: real time      0.0366
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0926: real time      0.0927

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.6487813E-06  (-0.3213363E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457708 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38227285
  Ewald energy   TEWEN  =      -228.97328013
  -Hartree energ DENC   =       -15.65724314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83835815
  PAW double counting   =       917.53178153     -882.59676636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.79995035
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22015059 eV

  energy without entropy =      -10.22015059  energy(sigma->0) =      -10.22015059


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0108       2 -83.0108
 
 
 
 E-fermi :   6.2599     XC(G=0):  -9.3646     alpha+bet :-12.0491

 val. band max:        5.9931993083   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6744374964   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6812381881
 Fermi energy:         6.2599452377

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0254      2.00000
      2       5.9932      2.00000
      3       5.9932      2.00000
      4       5.9932      2.00000
      5       8.5166      0.00000
      6       8.5166      0.00000
      7       8.5166      0.00000
      8       9.4417      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6382      2.00000
      2       0.6252      2.00000
      3       4.9793      2.00000
      4       4.9793      2.00000
      5       7.7623      0.00000
      6       9.4559      0.00000
      7       9.4559      0.00000
      8      13.8679      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6382      2.00000
      2       0.6252      2.00000
      3       4.9793      2.00000
      4       4.9793      2.00000
      5       7.7623      0.00000
      6       9.4559      0.00000
      7       9.4559      0.00000
      8      13.8679      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6382      2.00000
      2       0.6252      2.00000
      3       4.9793      2.00000
      4       4.9793      2.00000
      5       7.7623      0.00000
      6       9.4559      0.00000
      7       9.4559      0.00000
      8      13.8679      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6382      2.00000
      2       0.6252      2.00000
      3       4.9793      2.00000
      4       4.9793      2.00000
      5       7.7623      0.00000
      6       9.4559      0.00000
      7       9.4559      0.00000
      8      13.8679      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1081      2.00000
      2       0.9744      2.00000
      3       3.5423      2.00000
      4       3.5423      2.00000
      5       6.6744      0.00000
      6       7.9324      0.00000
      7      13.2641      0.00000
      8      13.2641      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1081      2.00000
      2       0.9744      2.00000
      3       3.5423      2.00000
      4       3.5423      2.00000
      5       6.6744      0.00000
      6       7.9324      0.00000
      7      13.2641      0.00000
      8      13.2641      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1081      2.00000
      2       0.9744      2.00000
      3       3.5423      2.00000
      4       3.5423      2.00000
      5       6.6744      0.00000
      6       7.9324      0.00000
      7      13.2641      0.00000
      8      13.2641      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7338      2.00000
      2      -0.8011      2.00000
      3       1.5216      2.00000
      4       3.8529      2.00000
      5       7.5150      0.00000
      6      11.7784      0.00000
      7      12.4533      0.00000
      8      13.0889      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7338      2.00000
      2      -0.8011      2.00000
      3       1.5216      2.00000
      4       3.8529      2.00000
      5       7.5150      0.00000
      6      11.7784      0.00000
      7      12.4533      0.00000
      8      13.0889      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7338      2.00000
      2      -0.8011      2.00000
      3       1.5216      2.00000
      4       3.8529      2.00000
      5       7.5150      0.00000
      6      11.7784      0.00000
      7      12.4533      0.00000
      8      13.0889      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7338      2.00000
      2      -0.8011      2.00000
      3       1.5216      2.00000
      4       3.8529      2.00000
      5       7.5150      0.00000
      6      11.7784      0.00000
      7      12.4533      0.00000
      8      13.0889      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7338      2.00000
      2      -0.8011      2.00000
      3       1.5216      2.00000
      4       3.8529      2.00000
      5       7.5150      0.00000
      6      11.7784      0.00000
      7      12.4533      0.00000
      8      13.0889      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7338      2.00000
      2      -0.8011      2.00000
      3       1.5216      2.00000
      4       3.8529      2.00000
      5       7.5150      0.00000
      6      11.7784      0.00000
      7      12.4533      0.00000
      8      13.0889      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
 18.392  25.660   0.000   0.000   0.000   0.000   0.000   0.000
 25.660  35.804   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.868  -2.244  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.244   0.927   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.090   0.000   0.000  -0.691  -0.000  -0.000
 -0.000   0.000   0.000   3.090   0.000  -0.000  -0.691  -0.000
 -0.000   0.000   0.000   0.000   3.090  -0.000  -0.000  -0.691
  0.000  -0.000  -0.691  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.691  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.691   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0039: real time      0.0039
    STRESS:  cpu time      0.0379: real time      0.0379
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.38227     3.38227     3.38227
  Ewald     -76.32446   -76.32446   -76.32446    -0.00000     0.00000    -0.00000
  Hartree     5.22066     5.22066     5.22066    -0.00000     0.00000    -0.00000
  E(xc)     -25.53553   -25.53553   -25.53553    -0.00000    -0.00000    -0.00000
  Local     -29.60900   -29.60901   -29.60902     0.00001     0.00000     0.00001
  n-local    77.22918    77.22918    77.22918     0.00000     0.00000     0.00000
  augment   -11.31910   -11.31909   -11.31908    -0.00001    -0.00000    -0.00001
  Kinetic    58.08762    58.08763    58.08762    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.13166     1.13166     1.13166    -0.00000     0.00000    -0.00000
  in kB      45.54287    45.54278    45.54277    -0.00001     0.00002    -0.00001
  external pressure =       45.54 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.81
      direct lattice vectors                 reciprocal lattice vectors
     3.832718770  0.000000000  0.000000000     0.260911395 -0.150637290 -0.106516643
     1.916359697  3.319231779  0.000000000    -0.000000000  0.301274532 -0.106516642
     1.916359696  1.106410705  3.129401761    -0.000000000  0.000000000  0.319549894

  length of vectors
     3.832718770  3.832718890  3.832718946     0.319549909  0.319549900  0.319549894


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.903E-05 -.115E-05 0.337E-06   0.604E-05 0.185E-06 -.369E-06   0.251E-05 -.229E-07 0.187E-08   -.634E-07 -.921E-08 0.142E-07
   0.901E-05 0.103E-05 -.346E-06   -.604E-05 -.185E-06 0.369E-06   -.250E-05 0.121E-06 0.581E-08   0.664E-07 0.284E-07 -.126E-07
 -----------------------------------------------------------------------------------------------
   -.184E-07 -.118E-06 -.939E-08   0.128E-16 0.119E-15 0.127E-17   0.151E-07 0.985E-07 0.768E-08   0.299E-08 0.192E-07 0.161E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000001     -0.000000
      1.91636      1.10641      0.78235         0.000001      0.000001      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22015059 eV

  energy  without entropy=      -10.22015059  energy(sigma->0) =      -10.22015059
 d Force =-0.2112422E-13[-0.255E-13,-0.167E-13]  d Energy = 0.4162141E-03-0.416E-03
 d Force = 0.5560328E-13[ 0.466E-13, 0.646E-13]  d Ewald  =-0.2805538E-01 0.281E-01
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.120408168914400       2.000000000000000E-016  0.000000000000000E+000
 -6.020439632976027E-002 -0.104276491258836       1.000000000000000E-016
 -6.020439568623503E-002 -3.475894290849357E-002 -9.831284789382444E-002
 NEBCELL: dcell_next:
  0.127079204500891       1.000000000000000E-016  0.000000000000000E+000
  6.353929037788553E-002  0.110053861234692       1.000000000000000E-016
  6.353929102141076E-002  3.668450792268252E-002  0.103759746322544     
 NEBCELL: havg_prev:
   3.77251468568657       6.999999999999999E-016  3.000000000000000E-016
   1.88625749877957        3.26709353303234       5.000000000000000E-017
   1.88625749845780        1.08903123392189        3.08024533719245     
 NEBCELL: havg_next:
   3.89625837239422       6.500000000000000E-016  3.000000000000000E-016
   1.94812934213339        3.37425870927910       5.000000000000000E-017
   1.94812934181163        1.12475295933748        3.18128163430063     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03193      0.00000      0.00000
     -0.00000     -0.03193      0.00000
     -0.00000     -0.00000     -0.03193
 NEBCELL: average strain next image
      0.03262      0.00000     -0.00000
     -0.00000      0.03262      0.00000
     -0.00000     -0.00000      0.03262
 NEBCELL: distance previous image
     -0.12259      0.00000      0.00000
     -0.00000     -0.12259      0.00000
     -0.00000     -0.00000     -0.12259
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12528      0.00000     -0.00000
     -0.00000      0.12528      0.00000
     -0.00000     -0.00000      0.12528
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.002055    0.233243
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
      0.01342     -0.00000     -0.00000
      0.00000      0.01342     -0.00000
      0.00000      0.00000      0.01342
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force vector
      0.01342      0.00000     -0.00000
     -0.00000      0.01342      0.00000
     -0.00000     -0.00000      0.01342
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
      0.01342      0.00000     -0.00000
     -0.00000      0.01342      0.00000
     -0.00000     -0.00000      0.01342

 NEB: Tangent
 ----------------------------------------------
      0.56633      0.42303      0.01794
     -0.56633     -0.42303     -0.01794

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000001    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000001


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.023247    0.000002    0.000000
 NEBCELL: distance to prev, next image, angle between     0.212340    0.216990  179.999745
 NEBCELL: projections on tangent (spring, REAL)     0.023247    0.510434

 stress matrix after NEB project (eV)
      0.01342      0.00000     -0.00000
     -0.00000      0.01342      0.00000
     -0.00000     -0.00000      0.01342
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000002    0.000001
  Stress total and by dimension    0.023247    0.013422
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.04872
 OPT: FIRE, alpha         0.09321


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0024: real time      0.0024
     LOOP+:  cpu time      0.3661: real time      0.3676


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0416: real time      0.0416
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1012: real time      0.1012

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.4817888E-03  (-0.3144220E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457622 magnetization 

 Broyden mixing:
  rms(total) = 0.54960E-03    rms(broyden)= 0.54959E-03
  rms(prec ) = 0.14789E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38082168
  Ewald energy   TEWEN  =      -228.94052819
  -Hartree energ DENC   =       -15.65856390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84041848
  PAW double counting   =       917.08079100     -882.14555704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.77132945
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22063303 eV

  energy without entropy =      -10.22063303  energy(sigma->0) =      -10.22063303


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0366: real time      0.0366
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0926: real time      0.0927

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.8517661E-06  (-0.4377568E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457622 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.38082168
  Ewald energy   TEWEN  =      -228.94052819
  -Hartree energ DENC   =       -15.66165638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84034219
  PAW double counting   =       916.68787615     -881.75249868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.77420298
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22063218 eV

  energy without entropy =      -10.22063218  energy(sigma->0) =      -10.22063218


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0159       2 -83.0159
 
 
 
 E-fermi :   6.2557     XC(G=0):  -9.3630     alpha+bet :-12.0439

 val. band max:        5.9887260972   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6706748228   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6819487257
 Fermi energy:         6.2556806087

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0269      2.00000
      2       5.9887      2.00000
      3       5.9887      2.00000
      4       5.9887      2.00000
      5       8.5120      0.00000
      6       8.5120      0.00000
      7       8.5120      0.00000
      8       9.4322      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6403      2.00000
      2       0.6220      2.00000
      3       4.9752      2.00000
      4       4.9752      2.00000
      5       7.7563      0.00000
      6       9.4514      0.00000
      7       9.4514      0.00000
      8      13.8619      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6403      2.00000
      2       0.6220      2.00000
      3       4.9752      2.00000
      4       4.9752      2.00000
      5       7.7563      0.00000
      6       9.4514      0.00000
      7       9.4514      0.00000
      8      13.8619      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6403      2.00000
      2       0.6220      2.00000
      3       4.9752      2.00000
      4       4.9752      2.00000
      5       7.7563      0.00000
      6       9.4514      0.00000
      7       9.4514      0.00000
      8      13.8619      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6403      2.00000
      2       0.6220      2.00000
      3       4.9752      2.00000
      4       4.9752      2.00000
      5       7.7563      0.00000
      6       9.4514      0.00000
      7       9.4514      0.00000
      8      13.8619      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1103      2.00000
      2       0.9703      2.00000
      3       3.5389      2.00000
      4       3.5389      2.00000
      5       6.6707      0.00000
      6       7.9286      0.00000
      7      13.2577      0.00000
      8      13.2577      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1103      2.00000
      2       0.9703      2.00000
      3       3.5389      2.00000
      4       3.5389      2.00000
      5       6.6707      0.00000
      6       7.9286      0.00000
      7      13.2577      0.00000
      8      13.2577      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1103      2.00000
      2       0.9703      2.00000
      3       3.5389      2.00000
      4       3.5389      2.00000
      5       6.6707      0.00000
      6       7.9286      0.00000
      7      13.2577      0.00000
      8      13.2577      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7367      2.00000
      2      -0.8045      2.00000
      3       1.5193      2.00000
      4       3.8493      2.00000
      5       7.5111      0.00000
      6      11.7736      0.00000
      7      12.4474      0.00000
      8      13.0822      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7367      2.00000
      2      -0.8045      2.00000
      3       1.5193      2.00000
      4       3.8493      2.00000
      5       7.5111      0.00000
      6      11.7736      0.00000
      7      12.4474      0.00000
      8      13.0822      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7367      2.00000
      2      -0.8045      2.00000
      3       1.5193      2.00000
      4       3.8493      2.00000
      5       7.5111      0.00000
      6      11.7736      0.00000
      7      12.4474      0.00000
      8      13.0822      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7367      2.00000
      2      -0.8045      2.00000
      3       1.5193      2.00000
      4       3.8493      2.00000
      5       7.5111      0.00000
      6      11.7736      0.00000
      7      12.4474      0.00000
      8      13.0822      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7367      2.00000
      2      -0.8045      2.00000
      3       1.5193      2.00000
      4       3.8493      2.00000
      5       7.5111      0.00000
      6      11.7736      0.00000
      7      12.4474      0.00000
      8      13.0822      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7367      2.00000
      2      -0.8045      2.00000
      3       1.5193      2.00000
      4       3.8493      2.00000
      5       7.5111      0.00000
      6      11.7736      0.00000
      7      12.4474      0.00000
      8      13.0822      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.805   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.864  -2.241   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -2.241   0.926  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   3.088   0.000   0.000  -0.691  -0.000  -0.000
  0.000  -0.000   0.000   3.088   0.000  -0.000  -0.691  -0.000
 -0.000   0.000   0.000   0.000   3.088  -0.000  -0.000  -0.691
 -0.000   0.000  -0.691  -0.000  -0.000   0.165   0.000   0.000
 -0.000   0.000  -0.000  -0.691  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.691   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0041: real time      0.0041
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.38082     3.38082     3.38082
  Ewald     -76.31354   -76.31355   -76.31354     0.00000     0.00000     0.00000
  Hartree     5.22240     5.22240     5.22240    -0.00000     0.00000    -0.00000
  E(xc)     -25.53285   -25.53285   -25.53285    -0.00000    -0.00000    -0.00000
  Local     -29.61485   -29.61486   -29.61486     0.00001     0.00000     0.00001
  n-local    77.22085    77.22084    77.22084     0.00000     0.00000     0.00000
  augment   -11.31902   -11.31901   -11.31901    -0.00001    -0.00000    -0.00001
  Kinetic    58.07741    58.07742    58.07741    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.12122     1.12121     1.12121    -0.00000     0.00000     0.00000
  in kB      45.10322    45.10313    45.10311    -0.00000     0.00002     0.00000
  external pressure =       45.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.83
      direct lattice vectors                 reciprocal lattice vectors
     3.833267081  0.000000000  0.000000000     0.260874074 -0.150615742 -0.106501407
     1.916633828  3.319706625  0.000000000    -0.000000000  0.301231438 -0.106501405
     1.916633828  1.106568978  3.129849443    -0.000000000  0.000000000  0.319504186

  length of vectors
     3.833267081  3.833267185  3.833267231     0.319504200  0.319504192  0.319504186


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.786E-05 -.462E-06 -.114E-06   0.528E-05 -.219E-06 -.161E-06   0.203E-05 -.445E-06 0.201E-06   -.976E-07 -.460E-07 0.370E-07
   0.791E-05 0.766E-06 0.138E-06   -.528E-05 0.219E-06 0.161E-06   -.206E-05 0.255E-06 -.216E-06   0.904E-07 -.529E-09 -.405E-07
 -----------------------------------------------------------------------------------------------
   0.469E-07 0.304E-06 0.236E-07   0.277E-15 -.281E-17 0.105E-15   -.290E-07 -.190E-06 -.153E-07   -.720E-08 -.465E-07 -.352E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000001     -0.000000
      1.91663      1.10657      0.78246         0.000001      0.000001      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22063218 eV

  energy  without entropy=      -10.22063218  energy(sigma->0) =      -10.22063218
 d Force =-0.1743848E-13[-0.191E-13,-0.158E-13]  d Energy = 0.4815858E-03-0.482E-03
 d Force = 0.1447835E-13[ 0.109E-13, 0.181E-13]  d Ewald  =-0.3275194E-01 0.328E-01
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.120956479299944       2.000000000000000E-016  0.000000000000000E+000
 -6.047852777863150E-002 -0.104751337566952       1.000000000000000E-016
 -6.047852732113923E-002 -3.491721508890677E-002 -9.876052945430258E-002
 NEBCELL: dcell_next:
  0.126530894115347       1.000000000000000E-016  0.000000000000000E+000
  6.326515892901430E-002  0.109579014926577       1.000000000000000E-016
  6.326515938650656E-002  3.652623574226932E-002  0.103312064762066     
 NEBCELL: havg_prev:
   3.77278884087935       6.999999999999999E-016  3.000000000000000E-016
   1.88639456450400        3.26733095618640       5.000000000000000E-017
   1.88639456427526        1.08911037001209        3.08046917797269     
 NEBCELL: havg_next:
   3.89653252758699       6.500000000000000E-016  3.000000000000000E-016
   1.94826640785783        3.37449613243316       5.000000000000000E-017
   1.94826640762908        1.12483209542768        3.18150547508087     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03207      0.00000      0.00000
     -0.00000     -0.03207      0.00000
     -0.00000     -0.00000     -0.03207
 NEBCELL: average strain next image
      0.03248      0.00000     -0.00000
     -0.00000      0.03248      0.00000
     -0.00000     -0.00000      0.03248
 NEBCELL: distance previous image
     -0.12314      0.00000      0.00000
     -0.00000     -0.12314      0.00000
     -0.00000     -0.00000     -0.12314
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12473      0.00000     -0.00000
     -0.00000      0.12473      0.00000
     -0.00000     -0.00000      0.12473
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.002536    0.233725
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
      0.00793     -0.00000     -0.00000
      0.00000      0.00793     -0.00000
      0.00000      0.00000      0.00793
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force vector
      0.00793      0.00000     -0.00000
     -0.00000      0.00793      0.00000
     -0.00000     -0.00000      0.00793
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
      0.00793      0.00000     -0.00000
     -0.00000      0.00793      0.00000
     -0.00000     -0.00000      0.00793

 NEB: Tangent
 ----------------------------------------------
      0.54031      0.45511      0.03069
     -0.54031     -0.45511     -0.03069

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000001    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000002


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.013728    0.000002    0.000000
 NEBCELL: distance to prev, next image, angle between     0.213292    0.216038  179.999763
 NEBCELL: projections on tangent (spring, REAL)     0.013728    0.505724

 stress matrix after NEB project (eV)
      0.00793      0.00000     -0.00000
     -0.00000      0.00793      0.00000
     -0.00000     -0.00000      0.00793
  FORCES: max atom, RMS     0.000002    0.000002
  FORCE total and by dimension    0.000002    0.000001
  Stress total and by dimension    0.013728    0.007926
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05359
 OPT: FIRE, alpha         0.09227


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0023: real time      0.0023
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3670: real time      0.3685


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0415: real time      0.0415
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1010: real time      0.1010

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.5440930E-03  (-0.4077173E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457516 magnetization 

 Broyden mixing:
  rms(total) = 0.62523E-03    rms(broyden)= 0.62522E-03
  rms(prec ) = 0.16873E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37916626
  Ewald energy   TEWEN  =      -228.90315527
  -Hartree energ DENC   =       -15.66325772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84269222
  PAW double counting   =       916.16465401     -881.22902047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74163583
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22117712 eV

  energy without entropy =      -10.22117712  energy(sigma->0) =      -10.22117712


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0964: real time      0.0965

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.1078412E-05  (-0.5697924E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457361 magnetization 

 Broyden mixing:
  rms(total) = 0.35234E-03    rms(broyden)= 0.35234E-03
  rms(prec ) = 0.97661E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2590
  2.2590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37916626
  Ewald energy   TEWEN  =      -228.90315527
  -Hartree energ DENC   =       -15.66678765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84260548
  PAW double counting   =       915.71880141     -880.78300344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74491567
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22117605 eV

  energy without entropy =      -10.22117605  energy(sigma->0) =      -10.22117605


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0414: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0974: real time      0.0975

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.8669901E-06  (-0.8282698E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457361 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37916626
  Ewald energy   TEWEN  =      -228.90315527
  -Hartree energ DENC   =       -15.67153476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84253570
  PAW double counting   =       915.12654696     -880.19045588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74930075
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22117518 eV

  energy without entropy =      -10.22117518  energy(sigma->0) =      -10.22117518


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0198       2 -83.0198
 
 
 
 E-fermi :   6.2512     XC(G=0):  -9.3608     alpha+bet :-12.0380

 val. band max:        5.9843074115   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6666686744   @ k =   0.3333   0.0000   0.3333
 fundamental gap:      0.6823612630
 Fermi energy:         6.2511692404

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0280      2.00000
      2       5.9843      2.00000
      3       5.9843      2.00000
      4       5.9843      2.00000
      5       8.5072      0.00000
      6       8.5072      0.00000
      7       8.5072      0.00000
      8       9.4222      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6420      2.00000
      2       0.6190      2.00000
      3       4.9711      2.00000
      4       4.9711      2.00000
      5       7.7501      0.00000
      6       9.4467      0.00000
      7       9.4467      0.00000
      8      13.8553      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6420      2.00000
      2       0.6190      2.00000
      3       4.9711      2.00000
      4       4.9711      2.00000
      5       7.7501      0.00000
      6       9.4467      0.00000
      7       9.4467      0.00000
      8      13.8553      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6420      2.00000
      2       0.6190      2.00000
      3       4.9711      2.00000
      4       4.9711      2.00000
      5       7.7501      0.00000
      6       9.4467      0.00000
      7       9.4467      0.00000
      8      13.8553      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6420      2.00000
      2       0.6190      2.00000
      3       4.9711      2.00000
      4       4.9711      2.00000
      5       7.7501      0.00000
      6       9.4467      0.00000
      7       9.4467      0.00000
      8      13.8553      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1123      2.00000
      2       0.9663      2.00000
      3       3.5355      2.00000
      4       3.5355      2.00000
      5       6.6667      0.00000
      6       7.9246      0.00000
      7      13.2511      0.00000
      8      13.2511      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1123      2.00000
      2       0.9663      2.00000
      3       3.5355      2.00000
      4       3.5355      2.00000
      5       6.6667      0.00000
      6       7.9246      0.00000
      7      13.2511      0.00000
      8      13.2511      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1123      2.00000
      2       0.9663      2.00000
      3       3.5355      2.00000
      4       3.5355      2.00000
      5       6.6667      0.00000
      6       7.9246      0.00000
      7      13.2511      0.00000
      8      13.2511      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7394      2.00000
      2      -0.8076      2.00000
      3       1.5169      2.00000
      4       3.8457      2.00000
      5       7.5069      0.00000
      6      11.7685      0.00000
      7      12.4412      0.00000
      8      13.0751      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7394      2.00000
      2      -0.8076      2.00000
      3       1.5169      2.00000
      4       3.8457      2.00000
      5       7.5069      0.00000
      6      11.7685      0.00000
      7      12.4412      0.00000
      8      13.0751      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7394      2.00000
      2      -0.8076      2.00000
      3       1.5169      2.00000
      4       3.8457      2.00000
      5       7.5069      0.00000
      6      11.7685      0.00000
      7      12.4412      0.00000
      8      13.0751      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7394      2.00000
      2      -0.8076      2.00000
      3       1.5169      2.00000
      4       3.8457      2.00000
      5       7.5069      0.00000
      6      11.7685      0.00000
      7      12.4412      0.00000
      8      13.0751      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7394      2.00000
      2      -0.8076      2.00000
      3       1.5169      2.00000
      4       3.8457      2.00000
      5       7.5069      0.00000
      6      11.7685      0.00000
      7      12.4412      0.00000
      8      13.0751      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7394      2.00000
      2      -0.8076      2.00000
      3       1.5169      2.00000
      4       3.8457      2.00000
      5       7.5069      0.00000
      6      11.7685      0.00000
      7      12.4412      0.00000
      8      13.0751      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.859  -2.239  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.239   0.925  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   3.087   0.000  -0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.087  -0.000  -0.000  -0.690   0.000
 -0.000   0.000  -0.000  -0.000   3.087  -0.000   0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165  -0.000
  0.000  -0.000  -0.000   0.000  -0.690   0.000  -0.000   0.165


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37917     3.37917     3.37917
  Ewald     -76.30108   -76.30109   -76.30109     0.00000     0.00000     0.00000
  Hartree     5.22384     5.22384     5.22384    -0.00000     0.00000    -0.00000
  E(xc)     -25.53064   -25.53064   -25.53064    -0.00000    -0.00000    -0.00000
  Local     -29.61969   -29.61970   -29.61970     0.00001     0.00000     0.00001
  n-local    77.20739    77.20739    77.20739     0.00000     0.00000     0.00000
  augment   -11.31793   -11.31792   -11.31792    -0.00001    -0.00000    -0.00001
  Kinetic    58.06413    58.06413    58.06413    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10517     1.10517     1.10517    -0.00000     0.00000    -0.00000
  in kB      44.43613    44.43605    44.43606    -0.00000     0.00002    -0.00000
  external pressure =       44.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.85
      direct lattice vectors                 reciprocal lattice vectors
     3.833892947  0.000000000  0.000000000     0.260831487 -0.150591152 -0.106484020
     1.916946731  3.320248632  0.000000000    -0.000000000  0.301182264 -0.106484019
     1.916946731  1.106749635  3.130360443    -0.000000000  0.000000000  0.319452031

  length of vectors
     3.833892947  3.833893028  3.833893065     0.319452041  0.319452035  0.319452031


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.715E-05 -.626E-06 -.430E-06   0.446E-05 -.341E-06 0.140E-06   0.198E-05 -.257E-06 0.232E-06   0.868E-08 -.232E-07 0.996E-08
   0.713E-05 0.520E-06 0.424E-06   -.446E-05 0.341E-06 -.140E-06   -.196E-05 0.408E-06 -.222E-06   -.134E-07 -.671E-08 -.124E-07
 -----------------------------------------------------------------------------------------------
   -.164E-07 -.106E-06 -.561E-08   0.339E-15 -.441E-16 -.473E-16   0.232E-07 0.151E-06 0.996E-08   -.467E-08 -.299E-07 -.242E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000001     -0.000000
      1.91695      1.10675      0.78259         0.000001      0.000001      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22117518 eV

  energy  without entropy=      -10.22117518  energy(sigma->0) =      -10.22117518
 d Force =-0.4860129E-14[-0.496E-14,-0.476E-14]  d Energy = 0.5429994E-03-0.543E-03
 d Force =-0.1433416E-13[-0.131E-13,-0.155E-13]  d Ewald  =-0.3737293E-01 0.374E-01
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.121582345527799       2.000000000000000E-016  0.000000000000000E+000
 -6.079143063574288E-002 -0.105293344873111       1.000000000000000E-016
 -6.079143051177027E-002 -3.509787297611111E-002 -9.927153017230905E-002
 NEBCELL: dcell_next:
  0.125905027887493       1.000000000000000E-016  0.000000000000000E+000
  6.295225607190291E-002  0.109037007620417       1.000000000000000E-016
  6.295225619587552E-002  3.634557785506498E-002  0.102801064044060     
 NEBCELL: havg_prev:
   3.77310177399327       6.999999999999999E-016  3.000000000000000E-016
   1.88655101593256        3.26760195983948       5.000000000000000E-017
   1.88655101587057        1.08920069895570        3.08072467833169     
 NEBCELL: havg_next:
   3.89684546070092       6.500000000000000E-016  3.000000000000000E-016
   1.94842285928638        3.37476713608624       5.000000000000000E-017
   1.94842285922440        1.12492242437128        3.18176097543987     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03223      0.00000      0.00000
     -0.00000     -0.03223      0.00000
     -0.00000     -0.00000     -0.03223
 NEBCELL: average strain next image
      0.03232      0.00000     -0.00000
     -0.00000      0.03232      0.00000
     -0.00000     -0.00000      0.03232
 NEBCELL: distance previous image
     -0.12377      0.00000      0.00000
     -0.00000     -0.12377      0.00000
     -0.00000     -0.00000     -0.12377
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12410      0.00000     -0.00000
     -0.00000      0.12410      0.00000
     -0.00000     -0.00000      0.12410
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003079    0.234268
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
      0.00165     -0.00000     -0.00000
      0.00000      0.00165     -0.00000
      0.00000      0.00000      0.00165
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force vector
      0.00165      0.00000      0.00000
     -0.00000      0.00165      0.00000
     -0.00000     -0.00000      0.00165
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
      0.00165      0.00000      0.00000
     -0.00000      0.00165      0.00000
     -0.00000     -0.00000      0.00165

 NEB: Tangent
 ----------------------------------------------
      0.52403      0.47282      0.04284
     -0.52403     -0.47282     -0.04284

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000001    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000002


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.002864    0.000002    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214378    0.214951  179.999785
 NEBCELL: projections on tangent (spring, REAL)     0.002864    0.498488

 stress matrix after NEB project (eV)
      0.00165      0.00000      0.00000
     -0.00000      0.00165      0.00000
     -0.00000     -0.00000      0.00165
  FORCES: max atom, RMS     0.000002    0.000002
  FORCE total and by dimension    0.000002    0.000001
  Stress total and by dimension    0.002864    0.001654
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05895
 OPT: FIRE, alpha         0.09135


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.4677: real time      0.4692


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0413: real time      0.0413
     EDDAV:  cpu time      0.0414: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1009: real time      0.1010

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.5972626E-03  (-0.6155801E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457379 magnetization 

 Broyden mixing:
  rms(total) = 0.68373E-03    rms(broyden)= 0.68371E-03
  rms(prec ) = 0.18690E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37733138
  Ewald energy   TEWEN  =      -228.86171647
  -Hartree energ DENC   =       -15.66868076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84521295
  PAW double counting   =       915.14549268     -880.20939626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.70891661
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22177331 eV

  energy without entropy =      -10.22177331  energy(sigma->0) =      -10.22177331


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0966: real time      0.0967

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.1293633E-05  (-0.7157907E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457215 magnetization 

 Broyden mixing:
  rms(total) = 0.39626E-03    rms(broyden)= 0.39626E-03
  rms(prec ) = 0.10870E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3502
  2.3502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37733138
  Ewald energy   TEWEN  =      -228.86171647
  -Hartree energ DENC   =       -15.67260016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84511516
  PAW double counting   =       914.66391421     -879.72763708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.71255881
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22177202 eV

  energy without entropy =      -10.22177202  energy(sigma->0) =      -10.22177202


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0146: real time      0.0147
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0414: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1011: real time      0.1012

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1020669E-05  (-0.1035141E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456899 magnetization 

 Broyden mixing:
  rms(total) = 0.17504E-03    rms(broyden)= 0.17504E-03
  rms(prec ) = 0.19083E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2303
  2.2725  0.1881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37733138
  Ewald energy   TEWEN  =      -228.86171647
  -Hartree energ DENC   =       -15.67791797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84503619
  PAW double counting   =       913.98787988     -879.05127717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.71747309
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22177099 eV

  energy without entropy =      -10.22177099  energy(sigma->0) =      -10.22177099


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0002: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0928: real time      0.0928

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.1161425E-07  (-0.1031781E-08)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456899 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37733138
  Ewald energy   TEWEN  =      -228.86171647
  -Hartree energ DENC   =       -15.67787930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84504263
  PAW double counting   =       914.02508912     -879.08847625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.71743071
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22177098 eV

  energy without entropy =      -10.22177098  energy(sigma->0) =      -10.22177098


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0260       2 -83.0260
 
 
 
 E-fermi :   6.2458     XC(G=0):  -9.3586     alpha+bet :-12.0315

 val. band max:        5.9787560010   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6619592209   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6832032198
 Fermi energy:         6.2458310827

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0298      2.00000
      2       5.9788      2.00000
      3       5.9788      2.00000
      4       5.9788      2.00000
      5       8.5015      0.00000
      6       8.5015      0.00000
      7       8.5015      0.00000
      8       9.4104      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6445      2.00000
      2       0.6151      2.00000
      3       4.9660      2.00000
      4       4.9660      2.00000
      5       7.7426      0.00000
      6       9.4411      0.00000
      7       9.4411      0.00000
      8      13.8478      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6445      2.00000
      2       0.6151      2.00000
      3       4.9660      2.00000
      4       4.9660      2.00000
      5       7.7426      0.00000
      6       9.4411      0.00000
      7       9.4411      0.00000
      8      13.8478      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6445      2.00000
      2       0.6151      2.00000
      3       4.9660      2.00000
      4       4.9660      2.00000
      5       7.7426      0.00000
      6       9.4411      0.00000
      7       9.4411      0.00000
      8      13.8478      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6445      2.00000
      2       0.6151      2.00000
      3       4.9660      2.00000
      4       4.9660      2.00000
      5       7.7426      0.00000
      6       9.4411      0.00000
      7       9.4411      0.00000
      8      13.8478      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1149      2.00000
      2       0.9612      2.00000
      3       3.5312      2.00000
      4       3.5312      2.00000
      5       6.6620      0.00000
      6       7.9199      0.00000
      7      13.2432      0.00000
      8      13.2432      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1149      2.00000
      2       0.9612      2.00000
      3       3.5312      2.00000
      4       3.5312      2.00000
      5       6.6620      0.00000
      6       7.9199      0.00000
      7      13.2432      0.00000
      8      13.2432      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1149      2.00000
      2       0.9612      2.00000
      3       3.5312      2.00000
      4       3.5312      2.00000
      5       6.6620      0.00000
      6       7.9199      0.00000
      7      13.2432      0.00000
      8      13.2432      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7429      2.00000
      2      -0.8118      2.00000
      3       1.5140      2.00000
      4       3.8412      2.00000
      5       7.5019      0.00000
      6      11.7624      0.00000
      7      12.4338      0.00000
      8      13.0668      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7429      2.00000
      2      -0.8118      2.00000
      3       1.5140      2.00000
      4       3.8412      2.00000
      5       7.5019      0.00000
      6      11.7624      0.00000
      7      12.4338      0.00000
      8      13.0668      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7429      2.00000
      2      -0.8118      2.00000
      3       1.5140      2.00000
      4       3.8412      2.00000
      5       7.5019      0.00000
      6      11.7624      0.00000
      7      12.4338      0.00000
      8      13.0668      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7429      2.00000
      2      -0.8118      2.00000
      3       1.5140      2.00000
      4       3.8412      2.00000
      5       7.5019      0.00000
      6      11.7624      0.00000
      7      12.4338      0.00000
      8      13.0668      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7429      2.00000
      2      -0.8118      2.00000
      3       1.5140      2.00000
      4       3.8412      2.00000
      5       7.5019      0.00000
      6      11.7624      0.00000
      7      12.4338      0.00000
      8      13.0668      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7429      2.00000
      2      -0.8118      2.00000
      3       1.5140      2.00000
      4       3.8412      2.00000
      5       7.5019      0.00000
      6      11.7624      0.00000
      7      12.4338      0.00000
      8      13.0668      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
 18.394  25.662   0.000   0.000   0.000   0.000   0.000   0.000
 25.662  35.807   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.857  -2.237   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -2.237   0.924  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   3.085   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.085   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.085  -0.000  -0.000  -0.690
 -0.000   0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0027: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0383: real time      0.0383
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0009: real time      0.0009
    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     3.37733     3.37733     3.37733
  Ewald     -76.28727   -76.28728   -76.28727     0.00000     0.00000     0.00000
  Hartree     5.22595     5.22595     5.22595    -0.00000     0.00000    -0.00000
  E(xc)     -25.52741   -25.52740   -25.52740    -0.00000    -0.00000    -0.00000
  Local     -29.62685   -29.62686   -29.62686     0.00001     0.00000     0.00001
  n-local    77.19634    77.19633    77.19634     0.00000     0.00000     0.00000
  augment   -11.31768   -11.31767   -11.31766    -0.00001    -0.00000    -0.00001
  Kinetic    58.05096    58.05096    58.05096    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.09138     1.09137     1.09137     0.00000     0.00000     0.00000
  in kB      43.85752    43.85745    43.85746     0.00001     0.00002     0.00001
  external pressure =       43.86 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.87
      direct lattice vectors                 reciprocal lattice vectors
     3.834587149  0.000000000  0.000000000     0.260784267 -0.150563886 -0.106464741
     1.917293777  3.320849808  0.000000000    -0.000000000  0.301127741 -0.106464741
     1.917293778  1.106950011  3.130927230    -0.000000000  0.000000000  0.319394201

  length of vectors
     3.834587149  3.834587184  3.834587210     0.319394206  0.319394204  0.319394201


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.529E-05 -.916E-06 -.989E-06   0.307E-05 -.447E-07 0.596E-06   0.139E-05 -.215E-06 0.402E-06   0.395E-07 -.271E-08 -.801E-08
   0.529E-05 0.901E-06 0.987E-06   -.307E-05 0.447E-07 -.596E-06   -.139E-05 0.224E-06 -.401E-06   -.392E-07 0.501E-08 0.824E-08
 -----------------------------------------------------------------------------------------------
   -.228E-08 -.150E-07 -.115E-08   -.625E-15 -.209E-16 -.965E-16   0.961E-09 0.879E-08 0.642E-09   0.329E-09 0.229E-08 0.234E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000001      0.000000
      1.91729      1.10695      0.78273         0.000001      0.000001     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22177098 eV

  energy  without entropy=      -10.22177098  energy(sigma->0) =      -10.22177098
 d Force = 0.1234824E-13[ 0.126E-13, 0.121E-13]  d Energy = 0.5958037E-03-0.596E-03
 d Force =-0.3109394E-13[-0.251E-13,-0.370E-13]  d Ewald  =-0.4143880E-01 0.414E-01
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.122276548214714       2.000000000000000E-016  0.000000000000000E+000
 -6.113847660908278E-002 -0.105894520509169       1.000000000000000E-016
 -6.113847699999786E-002 -3.529824842074558E-002 -9.983831632972073E-002
 NEBCELL: dcell_next:
  0.125210825200577       1.000000000000000E-016  0.000000000000000E+000
  6.260521009856301E-002  0.108435831984359       1.000000000000000E-016
  6.260520970764794E-002  3.614520241043051E-002  0.102234277886648     
 NEBCELL: havg_prev:
   3.77344887533673       6.999999999999999E-016  3.000000000000000E-016
   1.88672453891923        3.26790254765751       5.000000000000000E-017
   1.88672453911469        1.08930088667801        3.08100807141040     
 NEBCELL: havg_next:
   3.89719256204438       6.500000000000000E-016  3.000000000000000E-016
   1.94859638227305        3.37506772390427       5.000000000000000E-017
   1.94859638246851        1.12502261209360        3.18204436851858     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03241      0.00000      0.00000
     -0.00000     -0.03241      0.00000
     -0.00000     -0.00000     -0.03241
 NEBCELL: average strain next image
      0.03214      0.00000     -0.00000
     -0.00000      0.03214      0.00000
     -0.00000     -0.00000      0.03214
 NEBCELL: distance previous image
     -0.12447      0.00000      0.00000
     -0.00000     -0.12447      0.00000
     -0.00000     -0.00000     -0.12447
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12341      0.00000     -0.00000
     -0.00000      0.12341      0.00000
     -0.00000     -0.00000      0.12341
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003675    0.234864
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
     -0.00530      0.00000      0.00000
     -0.00000     -0.00530      0.00000
     -0.00000     -0.00000     -0.00530
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: force vector
     -0.00530      0.00000      0.00000
     -0.00000     -0.00530      0.00000
     -0.00000     -0.00000     -0.00530
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
     -0.00530      0.00000      0.00000
     -0.00000     -0.00530      0.00000
     -0.00000     -0.00000     -0.00530

 NEB: Tangent
 ----------------------------------------------
      0.51662      0.47948      0.05659
     -0.51662     -0.47948     -0.05659

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000002


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.009184    0.000002    0.000000
 NEBCELL: distance to prev, next image, angle between     0.215583    0.213746  179.999824
 NEBCELL: projections on tangent (spring, REAL)    -0.009184    0.492265

 stress matrix after NEB project (eV)
     -0.00530      0.00000      0.00000
     -0.00000     -0.00530      0.00000
     -0.00000     -0.00000     -0.00530
  FORCES: max atom, RMS     0.000002    0.000002
  FORCE total and by dimension    0.000002    0.000001
  Stress total and by dimension    0.009184    0.005303
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02947
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.5645: real time      0.5662


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0964: real time      0.0964

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.4052181E-05  (-0.8919795E-09)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456894 magnetization 

 Broyden mixing:
  rms(total) = 0.73961E-04    rms(broyden)= 0.73961E-04
  rms(prec ) = 0.78544E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37734354
  Ewald energy   TEWEN  =      -228.86199101
  -Hartree energ DENC   =       -15.67796350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84506716
  PAW double counting   =       914.48474722     -879.54803369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.71770520
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22176694 eV

  energy without entropy =      -10.22176694  energy(sigma->0) =      -10.22176694


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0413: real time      0.0413
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0974: real time      0.0974

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.3191190E-08  (-0.1461205E-10)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456894 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37734354
  Ewald energy   TEWEN  =      -228.86199101
  -Hartree energ DENC   =       -15.67792288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84506881
  PAW double counting   =       914.43384650     -879.49713422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.71766750
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22176694 eV

  energy without entropy =      -10.22176694  energy(sigma->0) =      -10.22176694


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0260       2 -83.0260
 
 
 
 E-fermi :   6.2459     XC(G=0):  -9.3586     alpha+bet :-12.0315

 val. band max:        5.9787953568   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6620232421   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6832278853
 Fermi energy:         6.2459112301

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0298      2.00000
      2       5.9788      2.00000
      3       5.9788      2.00000
      4       5.9788      2.00000
      5       8.5015      0.00000
      6       8.5015      0.00000
      7       8.5015      0.00000
      8       9.4104      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6445      2.00000
      2       0.6151      2.00000
      3       4.9660      2.00000
      4       4.9660      2.00000
      5       7.7427      0.00000
      6       9.4411      0.00000
      7       9.4411      0.00000
      8      13.8479      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6445      2.00000
      2       0.6151      2.00000
      3       4.9660      2.00000
      4       4.9660      2.00000
      5       7.7427      0.00000
      6       9.4411      0.00000
      7       9.4411      0.00000
      8      13.8479      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6445      2.00000
      2       0.6151      2.00000
      3       4.9660      2.00000
      4       4.9660      2.00000
      5       7.7427      0.00000
      6       9.4411      0.00000
      7       9.4411      0.00000
      8      13.8479      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6445      2.00000
      2       0.6151      2.00000
      3       4.9660      2.00000
      4       4.9661      2.00000
      5       7.7427      0.00000
      6       9.4411      0.00000
      7       9.4411      0.00000
      8      13.8479      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1149      2.00000
      2       0.9612      2.00000
      3       3.5312      2.00000
      4       3.5312      2.00000
      5       6.6620      0.00000
      6       7.9200      0.00000
      7      13.2432      0.00000
      8      13.2432      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1149      2.00000
      2       0.9612      2.00000
      3       3.5312      2.00000
      4       3.5312      2.00000
      5       6.6620      0.00000
      6       7.9200      0.00000
      7      13.2432      0.00000
      8      13.2432      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1149      2.00000
      2       0.9612      2.00000
      3       3.5312      2.00000
      4       3.5312      2.00000
      5       6.6620      0.00000
      6       7.9200      0.00000
      7      13.2432      0.00000
      8      13.2432      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7429      2.00000
      2      -0.8117      2.00000
      3       1.5140      2.00000
      4       3.8412      2.00000
      5       7.5020      0.00000
      6      11.7625      0.00000
      7      12.4338      0.00000
      8      13.0668      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7429      2.00000
      2      -0.8117      2.00000
      3       1.5140      2.00000
      4       3.8412      2.00000
      5       7.5020      0.00000
      6      11.7625      0.00000
      7      12.4338      0.00000
      8      13.0668      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7429      2.00000
      2      -0.8117      2.00000
      3       1.5140      2.00000
      4       3.8412      2.00000
      5       7.5020      0.00000
      6      11.7625      0.00000
      7      12.4338      0.00000
      8      13.0668      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7429      2.00000
      2      -0.8117      2.00000
      3       1.5140      2.00000
      4       3.8412      2.00000
      5       7.5020      0.00000
      6      11.7625      0.00000
      7      12.4338      0.00000
      8      13.0668      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7429      2.00000
      2      -0.8117      2.00000
      3       1.5140      2.00000
      4       3.8412      2.00000
      5       7.5020      0.00000
      6      11.7625      0.00000
      7      12.4338      0.00000
      8      13.0668      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7429      2.00000
      2      -0.8117      2.00000
      3       1.5140      2.00000
      4       3.8412      2.00000
      5       7.5020      0.00000
      6      11.7625      0.00000
      7      12.4338      0.00000
      8      13.0668      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
 18.394  25.662   0.000   0.000   0.000   0.000   0.000   0.000
 25.662  35.807   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.857  -2.237   0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.237   0.924  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   3.085   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.085   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.085  -0.000  -0.000  -0.690
  0.000   0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0151: real time      0.0151
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37734     3.37734     3.37734
  Ewald     -76.28736   -76.28737   -76.28736     0.00000     0.00000     0.00000
  Hartree     5.22595     5.22595     5.22595    -0.00000     0.00000    -0.00000
  E(xc)     -25.52748   -25.52748   -25.52748    -0.00000    -0.00000    -0.00000
  Local     -29.62683   -29.62683   -29.62684     0.00001     0.00000     0.00001
  n-local    77.19636    77.19636    77.19636     0.00000     0.00000     0.00000
  augment   -11.31765   -11.31763   -11.31763    -0.00001    -0.00000    -0.00001
  Kinetic    58.05106    58.05106    58.05106    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.09141     1.09140     1.09141     0.00000     0.00000     0.00000
  in kB      43.85891    43.85885    43.85886     0.00001     0.00002     0.00001
  external pressure =       43.86 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.87
      direct lattice vectors                 reciprocal lattice vectors
     3.834582550  0.000000000  0.000000000     0.260784580 -0.150564067 -0.106464869
     1.917291477  3.320845824  0.000000000    -0.000000000  0.301128102 -0.106464868
     1.917291477  1.106948683  3.130923474    -0.000000000  0.000000000  0.319394584

  length of vectors
     3.834582550  3.834582584  3.834582610     0.319394589  0.319394587  0.319394584


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.521E-05 -.989E-06 -.105E-05   0.310E-05 0.115E-07 0.597E-06   0.135E-05 -.152E-06 0.447E-06   -.180E-07 -.793E-08 0.717E-08
   0.521E-05 0.970E-06 0.105E-05   -.310E-05 -.115E-07 -.597E-06   -.135E-05 0.180E-06 -.446E-06   0.176E-07 0.473E-08 -.764E-08
 -----------------------------------------------------------------------------------------------
   -.285E-08 -.187E-07 -.484E-09   0.905E-17 0.788E-16 -.239E-17   0.409E-08 0.279E-07 0.169E-08   -.463E-09 -.320E-08 -.475E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000001      0.000000
      1.91729      1.10695      0.78273         0.000001      0.000001     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22176694 eV

  energy  without entropy=      -10.22176694  energy(sigma->0) =      -10.22176694
 d Force = 0.3850757E-14[ 0.380E-14, 0.390E-14]  d Energy =-0.4043758E-05 0.404E-05
 d Force =-0.4896082E-14[-0.498E-14,-0.481E-14]  d Ewald  = 0.2745435E-03-0.275E-03
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.122271948300927       2.000000000000000E-016  0.000000000000000E+000
 -6.113617632754265E-002 -0.105890536750979       1.000000000000000E-016
 -6.113617671648641E-002 -3.529692046779265E-002 -9.983456046041317E-002
 NEBCELL: dcell_next:
  0.125215425114365       1.000000000000000E-016  0.000000000000000E+000
  6.260751038010315E-002  0.108439815742550       1.000000000000000E-016
  6.260750999115938E-002  3.614653036338344E-002  0.102238033755956     
 NEBCELL: havg_prev:
   3.77344657537984       6.999999999999999E-016  3.000000000000000E-016
   1.88672338877846        3.26790055577841       5.000000000000000E-017
   1.88672338897293        1.08930022270154        3.08100619347574     
 NEBCELL: havg_next:
   3.89719026208748       6.500000000000000E-016  3.000000000000000E-016
   1.94859523213228        3.37506573202517       5.000000000000000E-017
   1.94859523232675        1.12502194811713        3.18204249058393     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03241      0.00000      0.00000
     -0.00000     -0.03241      0.00000
     -0.00000     -0.00000     -0.03241
 NEBCELL: average strain next image
      0.03214      0.00000     -0.00000
     -0.00000      0.03214      0.00000
     -0.00000     -0.00000      0.03214
 NEBCELL: distance previous image
     -0.12446      0.00000      0.00000
     -0.00000     -0.12446      0.00000
     -0.00000     -0.00000     -0.12446
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12341      0.00000     -0.00000
     -0.00000      0.12341      0.00000
     -0.00000     -0.00000      0.12341
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003671    0.234860
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
     -0.00526      0.00000      0.00000
     -0.00000     -0.00526      0.00000
     -0.00000     -0.00000     -0.00526
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: force vector
     -0.00526      0.00000      0.00000
     -0.00000     -0.00526      0.00000
     -0.00000     -0.00000     -0.00526
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
     -0.00526      0.00000      0.00000
     -0.00000     -0.00526      0.00000
     -0.00000     -0.00000     -0.00526

 NEB: Tangent
 ----------------------------------------------
      0.51830      0.47756      0.05746
     -0.51830     -0.47756     -0.05746

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000002


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.009104    0.000002    0.000000
 NEBCELL: distance to prev, next image, angle between     0.215575    0.213754  179.999825
 NEBCELL: projections on tangent (spring, REAL)    -0.009104    0.492278

 stress matrix after NEB project (eV)
     -0.00526      0.00000      0.00000
     -0.00000     -0.00526      0.00000
     -0.00000     -0.00000     -0.00526
  FORCES: max atom, RMS     0.000002    0.000002
  FORCE total and by dimension    0.000002    0.000001
  Stress total and by dimension    0.009104    0.005257
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02947
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0014
    WAVPRE:  cpu time      0.0023: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3664: real time      0.3679


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0414: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1009: real time      0.1010

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.7828804E-05  (-0.8847574E-09)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456895 magnetization 

 Broyden mixing:
  rms(total) = 0.85316E-05    rms(broyden)= 0.85314E-05
  rms(prec ) = 0.24075E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37736774
  Ewald energy   TEWEN  =      -228.86253772
  -Hartree energ DENC   =       -15.67790595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84503498
  PAW double counting   =       914.35884159     -879.42213215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.71814989
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22175911 eV

  energy without entropy =      -10.22175911  energy(sigma->0) =      -10.22175911


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0148: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0928: real time      0.0929

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2989736E-08  (-0.1355786E-10)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456895 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37736774
  Ewald energy   TEWEN  =      -228.86253772
  -Hartree energ DENC   =       -15.67785634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84503609
  PAW double counting   =       914.36454159     -879.42783445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.71810369
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22175912 eV

  energy without entropy =      -10.22175912  energy(sigma->0) =      -10.22175912


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0259       2 -83.0259
 
 
 
 E-fermi :   6.2460     XC(G=0):  -9.3586     alpha+bet :-12.0316

 val. band max:        5.9788705335   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6620894136   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6832188801
 Fermi energy:         6.2459873570

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0298      2.00000
      2       5.9789      2.00000
      3       5.9789      2.00000
      4       5.9789      2.00000
      5       8.5016      0.00000
      6       8.5016      0.00000
      7       8.5016      0.00000
      8       9.4106      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6444      2.00000
      2       0.6152      2.00000
      3       4.9661      2.00000
      4       4.9661      2.00000
      5       7.7428      0.00000
      6       9.4412      0.00000
      7       9.4412      0.00000
      8      13.8480      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6444      2.00000
      2       0.6152      2.00000
      3       4.9661      2.00000
      4       4.9661      2.00000
      5       7.7428      0.00000
      6       9.4412      0.00000
      7       9.4412      0.00000
      8      13.8480      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6444      2.00000
      2       0.6152      2.00000
      3       4.9661      2.00000
      4       4.9661      2.00000
      5       7.7428      0.00000
      6       9.4412      0.00000
      7       9.4412      0.00000
      8      13.8480      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6444      2.00000
      2       0.6152      2.00000
      3       4.9661      2.00000
      4       4.9661      2.00000
      5       7.7428      0.00000
      6       9.4412      0.00000
      7       9.4412      0.00000
      8      13.8480      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1149      2.00000
      2       0.9613      2.00000
      3       3.5313      2.00000
      4       3.5313      2.00000
      5       6.6621      0.00000
      6       7.9201      0.00000
      7      13.2433      0.00000
      8      13.2433      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1149      2.00000
      2       0.9613      2.00000
      3       3.5313      2.00000
      4       3.5313      2.00000
      5       6.6621      0.00000
      6       7.9201      0.00000
      7      13.2433      0.00000
      8      13.2433      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1149      2.00000
      2       0.9613      2.00000
      3       3.5313      2.00000
      4       3.5313      2.00000
      5       6.6621      0.00000
      6       7.9201      0.00000
      7      13.2433      0.00000
      8      13.2433      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7429      2.00000
      2      -0.8117      2.00000
      3       1.5141      2.00000
      4       3.8413      2.00000
      5       7.5020      0.00000
      6      11.7626      0.00000
      7      12.4339      0.00000
      8      13.0669      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7429      2.00000
      2      -0.8117      2.00000
      3       1.5141      2.00000
      4       3.8413      2.00000
      5       7.5020      0.00000
      6      11.7626      0.00000
      7      12.4339      0.00000
      8      13.0669      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7429      2.00000
      2      -0.8117      2.00000
      3       1.5141      2.00000
      4       3.8413      2.00000
      5       7.5020      0.00000
      6      11.7626      0.00000
      7      12.4339      0.00000
      8      13.0669      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7429      2.00000
      2      -0.8117      2.00000
      3       1.5141      2.00000
      4       3.8413      2.00000
      5       7.5020      0.00000
      6      11.7626      0.00000
      7      12.4339      0.00000
      8      13.0669      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7429      2.00000
      2      -0.8117      2.00000
      3       1.5141      2.00000
      4       3.8413      2.00000
      5       7.5020      0.00000
      6      11.7626      0.00000
      7      12.4339      0.00000
      8      13.0669      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7429      2.00000
      2      -0.8117      2.00000
      3       1.5141      2.00000
      4       3.8413      2.00000
      5       7.5020      0.00000
      6      11.7626      0.00000
      7      12.4339      0.00000
      8      13.0669      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
 18.394  25.662   0.000   0.000   0.000   0.000   0.000   0.000
 25.662  35.807   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.858  -2.238   0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.238   0.924  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   3.085   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.085   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.085  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0383: real time      0.0383
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37737     3.37737     3.37737
  Ewald     -76.28754   -76.28755   -76.28755     0.00000     0.00000     0.00000
  Hartree     5.22592     5.22592     5.22592    -0.00000     0.00000    -0.00000
  E(xc)     -25.52753   -25.52753   -25.52753    -0.00000    -0.00000    -0.00000
  Local     -29.62673   -29.62673   -29.62674     0.00001     0.00000     0.00001
  n-local    77.19650    77.19650    77.19650     0.00000     0.00000     0.00000
  augment   -11.31765   -11.31764   -11.31763    -0.00001    -0.00000    -0.00001
  Kinetic    58.05123    58.05124    58.05124    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.09158     1.09157     1.09157     0.00000     0.00000     0.00000
  in kB      43.86600    43.86594    43.86595     0.00001     0.00002     0.00001
  external pressure =       43.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.87
      direct lattice vectors                 reciprocal lattice vectors
     3.834573390  0.000000000  0.000000000     0.260785203 -0.150564426 -0.106465123
     1.917286896  3.320837891  0.000000000    -0.000000000  0.301128821 -0.106465123
     1.917286897  1.106946039  3.130915995    -0.000000000  0.000000000  0.319395347

  length of vectors
     3.834573390  3.834573424  3.834573450     0.319395352  0.319395350  0.319395347


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.527E-05 -.108E-05 -.101E-05   0.316E-05 0.122E-06 0.598E-06   0.139E-05 -.115E-06 0.419E-06   0.162E-09 0.478E-09 -.231E-08
   0.527E-05 0.112E-05 0.101E-05   -.316E-05 -.122E-06 -.598E-06   -.139E-05 0.889E-07 -.421E-06   -.117E-08 -.699E-08 0.186E-08
 -----------------------------------------------------------------------------------------------
   0.635E-08 0.404E-07 0.264E-08   -.175E-16 0.113E-15 -.480E-16   -.421E-08 -.257E-07 -.144E-08   -.101E-08 -.651E-08 -.443E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000001      0.000000
      1.91729      1.10695      0.78273         0.000001      0.000001     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22175912 eV

  energy  without entropy=      -10.22175912  energy(sigma->0) =      -10.22175912
 d Force = 0.7266609E-14[ 0.704E-14, 0.749E-14]  d Energy =-0.7822623E-05 0.782E-05
 d Force =-0.1019916E-13[-0.105E-13,-0.986E-14]  d Ewald  = 0.5467022E-03-0.547E-03
 


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


    POTLOK:  cpu time      0.0554: real time      0.0554


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


 NEBCELL: dcell_prev:
 -0.122262788461882       2.000000000000000E-016  0.000000000000000E+000
 -6.113159573082805E-002 -0.105882603872079       1.000000000000000E-016
 -6.113159611648622E-002 -3.529427608979341E-002 -9.982708136766094E-002
 NEBCELL: dcell_next:
  0.125224584953409       1.000000000000000E-016  0.000000000000000E+000
  6.261209097681775E-002  0.108447748621449       1.000000000000000E-016
  6.261209059115957E-002  3.614917474138268E-002  0.102245512848708     
 NEBCELL: havg_prev:
   3.77344199546032       6.999999999999999E-016  3.000000000000000E-016
   1.88672109848010        3.26789658933896       5.000000000000000E-017
   1.88672109867293        1.08929890051254        3.08100245392937     
 NEBCELL: havg_next:
   3.89718568216796       6.500000000000000E-016  3.000000000000000E-016
   1.94859294183392        3.37506176558573       5.000000000000000E-017
   1.94859294202675        1.12502062592813        3.18203875103755     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03241      0.00000      0.00000
     -0.00000     -0.03241      0.00000
     -0.00000     -0.00000     -0.03241
 NEBCELL: average strain next image
      0.03214      0.00000     -0.00000
     -0.00000      0.03214      0.00000
     -0.00000     -0.00000      0.03214
 NEBCELL: distance previous image
     -0.12445      0.00000      0.00000
     -0.00000     -0.12445      0.00000
     -0.00000     -0.00000     -0.12445
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12342      0.00000     -0.00000
     -0.00000      0.12342      0.00000
     -0.00000     -0.00000      0.12342
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003663    0.234852
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
     -0.00516      0.00000      0.00000
     -0.00000     -0.00516      0.00000
     -0.00000     -0.00000     -0.00516
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: force vector
     -0.00516      0.00000      0.00000
     -0.00000     -0.00516      0.00000
     -0.00000     -0.00000     -0.00516
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
     -0.00516      0.00000      0.00000
     -0.00000     -0.00516      0.00000
     -0.00000     -0.00000     -0.00516

 NEB: Tangent
 ----------------------------------------------
      0.52173      0.47359      0.05928
     -0.52173     -0.47359     -0.05928

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000002


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.008945    0.000002    0.000000
 NEBCELL: distance to prev, next image, angle between     0.215559    0.213770  179.999826
 NEBCELL: projections on tangent (spring, REAL)    -0.008945    0.492355

 stress matrix after NEB project (eV)
     -0.00516      0.00000      0.00000
     -0.00000     -0.00516      0.00000
     -0.00000     -0.00000     -0.00516
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000002    0.000001
  Stress total and by dimension    0.008945    0.005165
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02947
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3667: real time      0.3682


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0413: real time      0.0413
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1006: real time      0.1006

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1164209E-04  (-0.2041555E-08)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456895 magnetization 

 Broyden mixing:
  rms(total) = 0.14034E-04    rms(broyden)= 0.14034E-04
  rms(prec ) = 0.36876E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37740378
  Ewald energy   TEWEN  =      -228.86335183
  -Hartree energ DENC   =       -15.67784633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84498430
  PAW double counting   =       914.37179171     -879.43508866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.71883569
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22174747 eV

  energy without entropy =      -10.22174747  energy(sigma->0) =      -10.22174747


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0366: real time      0.0366
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0925: real time      0.0926

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.4353296E-08  (-0.2717453E-10)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456895 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37740378
  Ewald energy   TEWEN  =      -228.86335183
  -Hartree energ DENC   =       -15.67776948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84498626
  PAW double counting   =       914.38192151     -879.44522184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.71876417
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22174748 eV

  energy without entropy =      -10.22174748  energy(sigma->0) =      -10.22174748


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0257       2 -83.0257
 
 
 
 E-fermi :   6.2461     XC(G=0):  -9.3587     alpha+bet :-12.0318

 val. band max:        5.9789847590   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6621847563   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6831999972
 Fermi energy:         6.2460959234

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0297      2.00000
      2       5.9790      2.00000
      3       5.9790      2.00000
      4       5.9790      2.00000
      5       8.5017      0.00000
      6       8.5017      0.00000
      7       8.5017      0.00000
      8       9.4108      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6444      2.00000
      2       0.6152      2.00000
      3       4.9662      2.00000
      4       4.9662      2.00000
      5       7.7430      0.00000
      6       9.4413      0.00000
      7       9.4413      0.00000
      8      13.8481      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6444      2.00000
      2       0.6152      2.00000
      3       4.9662      2.00000
      4       4.9662      2.00000
      5       7.7430      0.00000
      6       9.4413      0.00000
      7       9.4413      0.00000
      8      13.8481      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6444      2.00000
      2       0.6152      2.00000
      3       4.9662      2.00000
      4       4.9662      2.00000
      5       7.7430      0.00000
      6       9.4413      0.00000
      7       9.4413      0.00000
      8      13.8481      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6444      2.00000
      2       0.6152      2.00000
      3       4.9662      2.00000
      4       4.9662      2.00000
      5       7.7430      0.00000
      6       9.4413      0.00000
      7       9.4413      0.00000
      8      13.8481      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1148      2.00000
      2       0.9614      2.00000
      3       3.5314      2.00000
      4       3.5314      2.00000
      5       6.6622      0.00000
      6       7.9202      0.00000
      7      13.2435      0.00000
      8      13.2435      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1148      2.00000
      2       0.9614      2.00000
      3       3.5314      2.00000
      4       3.5314      2.00000
      5       6.6622      0.00000
      6       7.9202      0.00000
      7      13.2435      0.00000
      8      13.2435      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1148      2.00000
      2       0.9614      2.00000
      3       3.5314      2.00000
      4       3.5314      2.00000
      5       6.6622      0.00000
      6       7.9202      0.00000
      7      13.2435      0.00000
      8      13.2435      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7428      2.00000
      2      -0.8116      2.00000
      3       1.5141      2.00000
      4       3.8414      2.00000
      5       7.5021      0.00000
      6      11.7627      0.00000
      7      12.4341      0.00000
      8      13.0671      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7428      2.00000
      2      -0.8116      2.00000
      3       1.5141      2.00000
      4       3.8414      2.00000
      5       7.5021      0.00000
      6      11.7627      0.00000
      7      12.4341      0.00000
      8      13.0671      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7428      2.00000
      2      -0.8116      2.00000
      3       1.5141      2.00000
      4       3.8414      2.00000
      5       7.5021      0.00000
      6      11.7627      0.00000
      7      12.4341      0.00000
      8      13.0671      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7428      2.00000
      2      -0.8116      2.00000
      3       1.5141      2.00000
      4       3.8414      2.00000
      5       7.5021      0.00000
      6      11.7627      0.00000
      7      12.4341      0.00000
      8      13.0671      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7428      2.00000
      2      -0.8116      2.00000
      3       1.5141      2.00000
      4       3.8414      2.00000
      5       7.5021      0.00000
      6      11.7627      0.00000
      7      12.4341      0.00000
      8      13.0671      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7428      2.00000
      2      -0.8116      2.00000
      3       1.5141      2.00000
      4       3.8414      2.00000
      5       7.5021      0.00000
      6      11.7627      0.00000
      7      12.4341      0.00000
      8      13.0671      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
 18.394  25.662   0.000   0.000   0.000   0.000   0.000   0.000
 25.662  35.807   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.858  -2.238  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.238   0.924  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   3.085   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.085   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.085  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0383: real time      0.0383
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37740     3.37740     3.37740
  Ewald     -76.28781   -76.28782   -76.28782     0.00000     0.00000     0.00000
  Hartree     5.22588     5.22588     5.22588    -0.00000     0.00000    -0.00000
  E(xc)     -25.52760   -25.52760   -25.52760    -0.00000    -0.00000    -0.00000
  Local     -29.62657   -29.62658   -29.62659     0.00001     0.00000     0.00001
  n-local    77.19669    77.19669    77.19669     0.00000     0.00000     0.00000
  augment   -11.31765   -11.31764   -11.31763    -0.00001    -0.00000    -0.00001
  Kinetic    58.05148    58.05148    58.05148    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.09182     1.09181     1.09181     0.00000     0.00000     0.00000
  in kB      43.87614    43.87609    43.87610     0.00001     0.00001     0.00001
  external pressure =       43.88 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.87
      direct lattice vectors                 reciprocal lattice vectors
     3.834559750  0.000000000  0.000000000     0.260786131 -0.150564962 -0.106465502
     1.917280075  3.320826078  0.000000000    -0.000000000  0.301129893 -0.106465502
     1.917280076  1.106942101  3.130904857    -0.000000000  0.000000000  0.319396483

  length of vectors
     3.834559750  3.834559783  3.834559809     0.319396488  0.319396486  0.319396483


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.534E-05 -.124E-05 -.102E-05   0.324E-05 0.284E-06 0.600E-06   0.144E-05 -.106E-07 0.423E-06   -.172E-08 0.118E-08 0.234E-09
   0.534E-05 0.127E-05 0.102E-05   -.324E-05 -.284E-06 -.600E-06   -.145E-05 -.205E-08 -.424E-06   0.112E-08 -.513E-08 -.590E-09
 -----------------------------------------------------------------------------------------------
   0.418E-08 0.274E-07 0.236E-08   0.362E-15 0.575E-17 0.224E-15   -.189E-08 -.126E-07 -.108E-08   -.593E-09 -.396E-08 -.356E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000001      0.000000
      1.91728      1.10694      0.78273         0.000001      0.000001     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22174748 eV

  energy  without entropy=      -10.22174748  energy(sigma->0) =      -10.22174748
 d Force = 0.9832272E-14[ 0.935E-14, 0.103E-13]  d Energy =-0.1164072E-04 0.116E-04
 d Force =-0.1615190E-13[-0.169E-13,-0.154E-13]  d Ewald  = 0.8141122E-03-0.814E-03
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.122249148320006       2.000000000000000E-016  0.000000000000000E+000
 -6.112477462812338E-002 -0.105870790834246       1.000000000000000E-016
 -6.112477501176206E-002 -3.529033826799455E-002 -9.981594407261252E-002
 NEBCELL: dcell_next:
  0.125238225095285       1.000000000000000E-016  0.000000000000000E+000
  6.261891207952242E-002  0.108459561659282       1.000000000000000E-016
  6.261891169588374E-002  3.615311256318154E-002  0.102256650143756     
 NEBCELL: havg_prev:
   3.77343517538938       6.999999999999999E-016  3.000000000000000E-016
   1.88671768792875        3.26789068282004       5.000000000000000E-017
   1.88671768812057        1.08929693160164        3.08099688528184     
 NEBCELL: havg_next:
   3.89717886209702       6.500000000000000E-016  3.000000000000000E-016
   1.94858953128257        3.37505585906681       5.000000000000000E-017
   1.94858953147439        1.12501865701723        3.18203318239003     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03241      0.00000      0.00000
     -0.00000     -0.03241      0.00000
     -0.00000     -0.00000     -0.03241
 NEBCELL: average strain next image
      0.03214      0.00000     -0.00000
     -0.00000      0.03214      0.00000
     -0.00000     -0.00000      0.03214
 NEBCELL: distance previous image
     -0.12444      0.00000      0.00000
     -0.00000     -0.12444      0.00000
     -0.00000     -0.00000     -0.12444
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12343      0.00000     -0.00000
     -0.00000      0.12343      0.00000
     -0.00000     -0.00000      0.12343
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003652    0.234840
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
     -0.00503      0.00000      0.00000
     -0.00000     -0.00503      0.00000
     -0.00000     -0.00000     -0.00503
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: force vector
     -0.00503      0.00000      0.00000
     -0.00000     -0.00503      0.00000
     -0.00000     -0.00000     -0.00503
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
     -0.00503      0.00000      0.00000
     -0.00000     -0.00503      0.00000
     -0.00000     -0.00000     -0.00503

 NEB: Tangent
 ----------------------------------------------
      0.52713      0.46719      0.06220
     -0.52713     -0.46719     -0.06220

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000002


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.008709    0.000002    0.000000
 NEBCELL: distance to prev, next image, angle between     0.215536    0.213794  179.999827
 NEBCELL: projections on tangent (spring, REAL)    -0.008709    0.492463

 stress matrix after NEB project (eV)
     -0.00503      0.00000      0.00000
     -0.00000     -0.00503      0.00000
     -0.00000     -0.00000     -0.00503
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000002    0.000001
  Stress total and by dimension    0.008709    0.005028
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02947
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0023: real time      0.0023
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3659: real time      0.3674


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0413: real time      0.0413
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1007: real time      0.1008

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1536763E-04  (-0.3467207E-08)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456897 magnetization 

 Broyden mixing:
  rms(total) = 0.18317E-04    rms(broyden)= 0.18316E-04
  rms(prec ) = 0.48576E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37745135
  Ewald energy   TEWEN  =      -228.86442628
  -Hartree energ DENC   =       -15.67773985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84491853
  PAW double counting   =       914.39558131     -879.45888775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.71971518
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22173210 eV

  energy without entropy =      -10.22173210  energy(sigma->0) =      -10.22173210


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0926: real time      0.0927

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.5741185E-08  (-0.4717380E-10)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456897 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37745135
  Ewald energy   TEWEN  =      -228.86442628
  -Hartree energ DENC   =       -15.67763837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84492108
  PAW double counting   =       914.40876143     -879.47207243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.71962082
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22173211 eV

  energy without entropy =      -10.22173211  energy(sigma->0) =      -10.22173211


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0256       2 -83.0256
 
 
 
 E-fermi :   6.2462     XC(G=0):  -9.3587     alpha+bet :-12.0319

 val. band max:        5.9791332665   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6623091277   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6831758612
 Fermi energy:         6.2462372524

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0297      2.00000
      2       5.9791      2.00000
      3       5.9791      2.00000
      4       5.9791      2.00000
      5       8.5018      0.00000
      6       8.5018      0.00000
      7       8.5018      0.00000
      8       9.4112      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6443      2.00000
      2       0.6153      2.00000
      3       4.9664      2.00000
      4       4.9664      2.00000
      5       7.7431      0.00000
      6       9.4415      0.00000
      7       9.4415      0.00000
      8      13.8483      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6443      2.00000
      2       0.6153      2.00000
      3       4.9664      2.00000
      4       4.9664      2.00000
      5       7.7431      0.00000
      6       9.4415      0.00000
      7       9.4415      0.00000
      8      13.8483      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6443      2.00000
      2       0.6153      2.00000
      3       4.9664      2.00000
      4       4.9664      2.00000
      5       7.7431      0.00000
      6       9.4415      0.00000
      7       9.4415      0.00000
      8      13.8483      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6443      2.00000
      2       0.6153      2.00000
      3       4.9664      2.00000
      4       4.9664      2.00000
      5       7.7431      0.00000
      6       9.4415      0.00000
      7       9.4415      0.00000
      8      13.8483      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1148      2.00000
      2       0.9615      2.00000
      3       3.5315      2.00000
      4       3.5315      2.00000
      5       6.6623      0.00000
      6       7.9203      0.00000
      7      13.2437      0.00000
      8      13.2437      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1148      2.00000
      2       0.9615      2.00000
      3       3.5315      2.00000
      4       3.5315      2.00000
      5       6.6623      0.00000
      6       7.9203      0.00000
      7      13.2437      0.00000
      8      13.2437      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1148      2.00000
      2       0.9615      2.00000
      3       3.5315      2.00000
      4       3.5315      2.00000
      5       6.6623      0.00000
      6       7.9203      0.00000
      7      13.2437      0.00000
      8      13.2437      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7427      2.00000
      2      -0.8115      2.00000
      3       1.5142      2.00000
      4       3.8415      2.00000
      5       7.5023      0.00000
      6      11.7629      0.00000
      7      12.4343      0.00000
      8      13.0673      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7427      2.00000
      2      -0.8115      2.00000
      3       1.5142      2.00000
      4       3.8415      2.00000
      5       7.5023      0.00000
      6      11.7629      0.00000
      7      12.4343      0.00000
      8      13.0673      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7427      2.00000
      2      -0.8115      2.00000
      3       1.5142      2.00000
      4       3.8415      2.00000
      5       7.5023      0.00000
      6      11.7629      0.00000
      7      12.4343      0.00000
      8      13.0673      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7427      2.00000
      2      -0.8115      2.00000
      3       1.5142      2.00000
      4       3.8415      2.00000
      5       7.5023      0.00000
      6      11.7629      0.00000
      7      12.4343      0.00000
      8      13.0673      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7427      2.00000
      2      -0.8115      2.00000
      3       1.5142      2.00000
      4       3.8415      2.00000
      5       7.5023      0.00000
      6      11.7629      0.00000
      7      12.4343      0.00000
      8      13.0673      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7427      2.00000
      2      -0.8115      2.00000
      3       1.5142      2.00000
      4       3.8415      2.00000
      5       7.5023      0.00000
      6      11.7629      0.00000
      7      12.4343      0.00000
      8      13.0673      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
 18.394  25.662   0.000   0.000   0.000   0.000   0.000   0.000
 25.662  35.807   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.858  -2.238  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.238   0.924   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.085   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.085   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.085  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0382: real time      0.0382
    FORCOR:  cpu time      0.0151: real time      0.0151
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37745     3.37745     3.37745
  Ewald     -76.28817   -76.28818   -76.28818     0.00000     0.00000     0.00000
  Hartree     5.22582     5.22582     5.22582    -0.00000     0.00000    -0.00000
  E(xc)     -25.52769   -25.52769   -25.52769    -0.00000    -0.00000    -0.00000
  Local     -29.62638   -29.62639   -29.62639     0.00001     0.00000     0.00001
  n-local    77.19695    77.19695    77.19695     0.00000     0.00000     0.00000
  augment   -11.31765   -11.31763   -11.31763    -0.00001    -0.00000    -0.00001
  Kinetic    58.05181    58.05181    58.05181    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.09215     1.09214     1.09214     0.00000     0.00000     0.00000
  in kB      43.89003    43.88999    43.88999     0.00001     0.00001     0.00000
  external pressure =       43.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.87
      direct lattice vectors                 reciprocal lattice vectors
     3.834541748  0.000000000  0.000000000     0.260787355 -0.150565669 -0.106466002
     1.917271073  3.320810488  0.000000000    -0.000000000  0.301131306 -0.106466001
     1.917271073  1.106936904  3.130890159    -0.000000000  0.000000000  0.319397982

  length of vectors
     3.834541748  3.834541780  3.834541806     0.319397988  0.319397985  0.319397982


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.543E-05 -.145E-05 -.102E-05   0.334E-05 0.491E-06 0.602E-06   0.152E-05 0.117E-06 0.422E-06   -.184E-08 0.215E-08 -.277E-09
   0.543E-05 0.148E-05 0.102E-05   -.334E-05 -.491E-06 -.602E-06   -.152E-05 -.132E-06 -.423E-06   0.121E-08 -.637E-08 -.758E-10
 -----------------------------------------------------------------------------------------------
   0.457E-08 0.301E-07 0.251E-08   0.641E-15 -.233E-16 0.316E-15   -.204E-08 -.148E-07 -.140E-08   -.635E-09 -.421E-08 -.353E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000001      0.000000
      1.91727      1.10694      0.78272         0.000001      0.000001     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22173211 eV

  energy  without entropy=      -10.22173211  energy(sigma->0) =      -10.22173211
 d Force = 0.1126865E-13[ 0.105E-13, 0.121E-13]  d Energy =-0.1536624E-04 0.154E-04
 d Force =-0.2294471E-13[-0.241E-13,-0.218E-13]  d Ewald  = 0.1074451E-02-0.107E-02
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.122231146441980       2.000000000000000E-016  0.000000000000000E+000
 -6.111577229362797E-002 -0.105855200344894       1.000000000000000E-016
 -6.111577267585999E-002 -3.528514122414661E-002 -9.980124538867630E-002
 NEBCELL: dcell_next:
  0.125256226973312       1.000000000000000E-016  0.000000000000000E+000
  6.262791441401783E-002  0.108475152148634       1.000000000000000E-016
  6.262791403178580E-002  3.615830960702948E-002  0.102271348827693     
 NEBCELL: havg_prev:
   3.77342617445036       6.999999999999999E-016  3.000000000000000E-016
   1.88671318676150        3.26788288757537       5.000000000000000E-017
   1.88671318695262        1.08929433307971        3.08098953593987     
 NEBCELL: havg_next:
   3.89716986115801       6.500000000000000E-016  3.000000000000000E-016
   1.94858503011532        3.37504806382213       5.000000000000000E-017
   1.94858503030644        1.12501605849530        3.18202583304806     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03240      0.00000      0.00000
     -0.00000     -0.03240      0.00000
     -0.00000     -0.00000     -0.03240
 NEBCELL: average strain next image
      0.03215      0.00000     -0.00000
     -0.00000      0.03215      0.00000
     -0.00000     -0.00000      0.03215
 NEBCELL: distance previous image
     -0.12442      0.00000      0.00000
     -0.00000     -0.12442      0.00000
     -0.00000     -0.00000     -0.12442
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12345      0.00000     -0.00000
     -0.00000      0.12345      0.00000
     -0.00000     -0.00000      0.12345
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003636    0.234825
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
     -0.00485      0.00000      0.00000
     -0.00000     -0.00485      0.00000
     -0.00000     -0.00000     -0.00485
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: force vector
     -0.00485      0.00000      0.00000
     -0.00000     -0.00485      0.00000
     -0.00000     -0.00000     -0.00485
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
     -0.00485      0.00000      0.00000
     -0.00000     -0.00485      0.00000
     -0.00000     -0.00000     -0.00485

 NEB: Tangent
 ----------------------------------------------
      0.53484      0.45775      0.06645
     -0.53484     -0.45775     -0.06645

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000002
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000001


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.008396    0.000002    0.000000
 NEBCELL: distance to prev, next image, angle between     0.215505    0.213825  179.999829
 NEBCELL: projections on tangent (spring, REAL)    -0.008396    0.492612

 stress matrix after NEB project (eV)
     -0.00485      0.00000      0.00000
     -0.00000     -0.00485      0.00000
     -0.00000     -0.00000     -0.00485
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000002    0.000001
  Stress total and by dimension    0.008396    0.004848
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02947
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3661: real time      0.3677


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0414: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1007: real time      0.1007

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1896302E-04  (-0.5212583E-08)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456899 magnetization 

 Broyden mixing:
  rms(total) = 0.22409E-04    rms(broyden)= 0.22409E-04
  rms(prec ) = 0.59890E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37751003
  Ewald energy   TEWEN  =      -228.86575173
  -Hartree energ DENC   =       -15.67759271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84483764
  PAW double counting   =       914.42646188     -879.48978111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.72078569
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22171314 eV

  energy without entropy =      -10.22171314  energy(sigma->0) =      -10.22171314


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0366: real time      0.0366
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0926: real time      0.0926

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.6980144E-08  (-0.7184803E-10)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456899 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37751003
  Ewald energy   TEWEN  =      -228.86575173
  -Hartree energ DENC   =       -15.67746746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84484077
  PAW double counting   =       914.44251777     -879.50584273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.72066928
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22171315 eV

  energy without entropy =      -10.22171315  energy(sigma->0) =      -10.22171315


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0253       2 -83.0253
 
 
 
 E-fermi :   6.2464     XC(G=0):  -9.3588     alpha+bet :-12.0321

 val. band max:        5.9793152092   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6624618713   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6831466621
 Fermi energy:         6.2464107100

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0296      2.00000
      2       5.9793      2.00000
      3       5.9793      2.00000
      4       5.9793      2.00000
      5       8.5020      0.00000
      6       8.5020      0.00000
      7       8.5020      0.00000
      8       9.4115      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6442      2.00000
      2       0.6155      2.00000
      3       4.9665      2.00000
      4       4.9665      2.00000
      5       7.7434      0.00000
      6       9.4417      0.00000
      7       9.4417      0.00000
      8      13.8486      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6442      2.00000
      2       0.6155      2.00000
      3       4.9665      2.00000
      4       4.9665      2.00000
      5       7.7434      0.00000
      6       9.4417      0.00000
      7       9.4417      0.00000
      8      13.8486      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6442      2.00000
      2       0.6155      2.00000
      3       4.9665      2.00000
      4       4.9665      2.00000
      5       7.7434      0.00000
      6       9.4417      0.00000
      7       9.4417      0.00000
      8      13.8486      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6442      2.00000
      2       0.6155      2.00000
      3       4.9665      2.00000
      4       4.9665      2.00000
      5       7.7434      0.00000
      6       9.4417      0.00000
      7       9.4417      0.00000
      8      13.8486      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1147      2.00000
      2       0.9617      2.00000
      3       3.5316      2.00000
      4       3.5316      2.00000
      5       6.6625      0.00000
      6       7.9204      0.00000
      7      13.2439      0.00000
      8      13.2440      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1147      2.00000
      2       0.9617      2.00000
      3       3.5316      2.00000
      4       3.5316      2.00000
      5       6.6625      0.00000
      6       7.9204      0.00000
      7      13.2439      0.00000
      8      13.2440      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1147      2.00000
      2       0.9617      2.00000
      3       3.5316      2.00000
      4       3.5316      2.00000
      5       6.6625      0.00000
      6       7.9204      0.00000
      7      13.2439      0.00000
      8      13.2440      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7426      2.00000
      2      -0.8113      2.00000
      3       1.5143      2.00000
      4       3.8416      2.00000
      5       7.5024      0.00000
      6      11.7631      0.00000
      7      12.4345      0.00000
      8      13.0676      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7426      2.00000
      2      -0.8113      2.00000
      3       1.5143      2.00000
      4       3.8416      2.00000
      5       7.5024      0.00000
      6      11.7631      0.00000
      7      12.4345      0.00000
      8      13.0676      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7426      2.00000
      2      -0.8113      2.00000
      3       1.5143      2.00000
      4       3.8416      2.00000
      5       7.5024      0.00000
      6      11.7631      0.00000
      7      12.4345      0.00000
      8      13.0676      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7426      2.00000
      2      -0.8113      2.00000
      3       1.5143      2.00000
      4       3.8416      2.00000
      5       7.5024      0.00000
      6      11.7631      0.00000
      7      12.4345      0.00000
      8      13.0676      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7426      2.00000
      2      -0.8113      2.00000
      3       1.5143      2.00000
      4       3.8416      2.00000
      5       7.5024      0.00000
      6      11.7631      0.00000
      7      12.4345      0.00000
      8      13.0676      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7426      2.00000
      2      -0.8113      2.00000
      3       1.5143      2.00000
      4       3.8416      2.00000
      5       7.5024      0.00000
      6      11.7631      0.00000
      7      12.4345      0.00000
      8      13.0676      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
 18.394  25.662   0.000   0.000   0.000   0.000   0.000   0.000
 25.662  35.807   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.858  -2.238  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.238   0.924   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.085   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.085   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.085  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0039: real time      0.0039
    STRESS:  cpu time      0.0382: real time      0.0382
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37751     3.37751     3.37751
  Ewald     -76.28862   -76.28862   -76.28862     0.00000     0.00000     0.00000
  Hartree     5.22575     5.22575     5.22575    -0.00000     0.00000    -0.00000
  E(xc)     -25.52780   -25.52780   -25.52780    -0.00000    -0.00000    -0.00000
  Local     -29.62614   -29.62615   -29.62615     0.00001     0.00000     0.00001
  n-local    77.19728    77.19728    77.19728     0.00000     0.00000     0.00000
  augment   -11.31765   -11.31764   -11.31763    -0.00001    -0.00000    -0.00001
  Kinetic    58.05222    58.05222    58.05222    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.09256     1.09256     1.09256     0.00000     0.00000     0.00000
  in kB      43.90747    43.90743    43.90743     0.00000     0.00001     0.00000
  external pressure =       43.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.87
      direct lattice vectors                 reciprocal lattice vectors
     3.834519541  0.000000000  0.000000000     0.260788865 -0.150566541 -0.106466618
     1.917259968  3.320791255  0.000000000    -0.000000000  0.301133050 -0.106466618
     1.917259968  1.106930493  3.130872026    -0.000000000  0.000000000  0.319399832

  length of vectors
     3.834519541  3.834519572  3.834519598     0.319399838  0.319399835  0.319399832


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.554E-05 -.170E-05 -.102E-05   0.347E-05 0.737E-06 0.605E-06   0.160E-05 0.272E-06 0.423E-06   -.230E-08 0.369E-08 -.151E-09
   0.554E-05 0.172E-05 0.102E-05   -.347E-05 -.737E-06 -.605E-06   -.161E-05 -.282E-06 -.424E-06   0.189E-08 -.635E-08 -.592E-10
 -----------------------------------------------------------------------------------------------
   0.328E-08 0.214E-07 0.171E-08   0.291E-15 0.365E-16 0.961E-16   -.168E-08 -.960E-08 -.927E-09   -.408E-09 -.266E-08 -.210E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000001      0.000000
      1.91726      1.10693      0.78272         0.000000      0.000001     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22171315 eV

  energy  without entropy=      -10.22171315  energy(sigma->0) =      -10.22171315
 d Force = 0.1141854E-13[ 0.103E-13, 0.125E-13]  d Energy =-0.1896178E-04 0.190E-04
 d Force =-0.3058091E-13[-0.323E-13,-0.289E-13]  d Ewald  = 0.1325456E-02-0.133E-02
 


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


    POTLOK:  cpu time      0.0554: real time      0.0554


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


 NEBCELL: dcell_prev:
 -0.122208939306421       2.000000000000000E-016  0.000000000000000E+000
 -6.110466695445127E-002 -0.105835967951698       1.000000000000000E-016
 -6.110466733562103E-002 -3.527873012369631E-002 -9.978311309248422E-002
 NEBCELL: dcell_next:
  0.125278434108870       1.000000000000000E-016  0.000000000000000E+000
  6.263901975319452E-002  0.108494384541830       1.000000000000000E-016
  6.263901937202476E-002  3.616472070747978E-002  0.102289481123885     
 NEBCELL: havg_prev:
   3.77341507088259       6.999999999999999E-016  3.000000000000000E-016
   1.88670763409191        3.26787327137877       5.000000000000000E-017
   1.88670763428250        1.08929112752949        3.08098046979178     
 NEBCELL: havg_next:
   3.89715875759023       6.500000000000000E-016  3.000000000000000E-016
   1.94857947744574        3.37503844762553       5.000000000000000E-017
   1.94857947763632        1.12501285294508        3.18201676689996     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03240      0.00000      0.00000
     -0.00000     -0.03240      0.00000
     -0.00000     -0.00000     -0.03240
 NEBCELL: average strain next image
      0.03215      0.00000     -0.00000
     -0.00000      0.03215      0.00000
     -0.00000     -0.00000      0.03215
 NEBCELL: distance previous image
     -0.12440      0.00000      0.00000
     -0.00000     -0.12440      0.00000
     -0.00000     -0.00000     -0.12440
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12347      0.00000     -0.00000
     -0.00000      0.12347      0.00000
     -0.00000     -0.00000      0.12347
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003617    0.234806
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
     -0.00463      0.00000      0.00000
     -0.00000     -0.00463      0.00000
     -0.00000     -0.00000     -0.00463
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: force vector
     -0.00463      0.00000      0.00000
     -0.00000     -0.00463      0.00000
     -0.00000     -0.00000     -0.00463
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
     -0.00463      0.00000      0.00000
     -0.00000     -0.00463      0.00000
     -0.00000     -0.00000     -0.00463

 NEB: Tangent
 ----------------------------------------------
      0.54533      0.44426      0.07241
     -0.54533     -0.44426     -0.07241

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000001


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.008011    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.215466    0.213864  179.999832
 NEBCELL: projections on tangent (spring, REAL)    -0.008011    0.492799

 stress matrix after NEB project (eV)
     -0.00463      0.00000      0.00000
     -0.00000     -0.00463      0.00000
     -0.00000     -0.00000     -0.00463
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000001    0.000001
  Stress total and by dimension    0.008011    0.004625
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02947
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0022: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0023: real time      0.0023
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3659: real time      0.3674


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0413: real time      0.0413
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1007: real time      0.1008

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.2239794E-04  (-0.7204898E-08)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456903 magnetization 

 Broyden mixing:
  rms(total) = 0.26307E-04    rms(broyden)= 0.26306E-04
  rms(prec ) = 0.70687E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37757932
  Ewald energy   TEWEN  =      -228.86731668
  -Hartree energ DENC   =       -15.67740625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84474232
  PAW double counting   =       914.46398500     -879.52732021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.72203794
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22169074 eV

  energy without entropy =      -10.22169074  energy(sigma->0) =      -10.22169074


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0925: real time      0.0925

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.8095981E-08  (-0.1000197E-09)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456903 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37757932
  Ewald energy   TEWEN  =      -228.86731668
  -Hartree energ DENC   =       -15.67725835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84474598
  PAW double counting   =       914.48277112     -879.54611315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.72190052
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22169075 eV

  energy without entropy =      -10.22169075  energy(sigma->0) =      -10.22169075


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0251       2 -83.0251
 
 
 
 E-fermi :   6.2466     XC(G=0):  -9.3589     alpha+bet :-12.0324

 val. band max:        5.9795290129   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6626417156   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6831127028
 Fermi energy:         6.2466148700

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0295      2.00000
      2       5.9795      2.00000
      3       5.9795      2.00000
      4       5.9795      2.00000
      5       8.5022      0.00000
      6       8.5022      0.00000
      7       8.5022      0.00000
      8       9.4120      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6441      2.00000
      2       0.6156      2.00000
      3       4.9667      2.00000
      4       4.9667      2.00000
      5       7.7437      0.00000
      6       9.4419      0.00000
      7       9.4419      0.00000
      8      13.8489      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6441      2.00000
      2       0.6156      2.00000
      3       4.9667      2.00000
      4       4.9667      2.00000
      5       7.7437      0.00000
      6       9.4419      0.00000
      7       9.4419      0.00000
      8      13.8489      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6441      2.00000
      2       0.6156      2.00000
      3       4.9667      2.00000
      4       4.9667      2.00000
      5       7.7437      0.00000
      6       9.4419      0.00000
      7       9.4419      0.00000
      8      13.8489      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6441      2.00000
      2       0.6156      2.00000
      3       4.9667      2.00000
      4       4.9667      2.00000
      5       7.7437      0.00000
      6       9.4419      0.00000
      7       9.4419      0.00000
      8      13.8489      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1146      2.00000
      2       0.9619      2.00000
      3       3.5318      2.00000
      4       3.5318      2.00000
      5       6.6626      0.00000
      6       7.9206      0.00000
      7      13.2443      0.00000
      8      13.2443      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1146      2.00000
      2       0.9619      2.00000
      3       3.5318      2.00000
      4       3.5318      2.00000
      5       6.6626      0.00000
      6       7.9206      0.00000
      7      13.2443      0.00000
      8      13.2443      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1146      2.00000
      2       0.9619      2.00000
      3       3.5318      2.00000
      4       3.5318      2.00000
      5       6.6626      0.00000
      6       7.9206      0.00000
      7      13.2443      0.00000
      8      13.2443      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7424      2.00000
      2      -0.8112      2.00000
      3       1.5144      2.00000
      4       3.8418      2.00000
      5       7.5026      0.00000
      6      11.7633      0.00000
      7      12.4348      0.00000
      8      13.0679      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7424      2.00000
      2      -0.8112      2.00000
      3       1.5144      2.00000
      4       3.8418      2.00000
      5       7.5026      0.00000
      6      11.7633      0.00000
      7      12.4348      0.00000
      8      13.0679      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7424      2.00000
      2      -0.8112      2.00000
      3       1.5144      2.00000
      4       3.8418      2.00000
      5       7.5026      0.00000
      6      11.7633      0.00000
      7      12.4348      0.00000
      8      13.0679      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7424      2.00000
      2      -0.8112      2.00000
      3       1.5144      2.00000
      4       3.8418      2.00000
      5       7.5026      0.00000
      6      11.7633      0.00000
      7      12.4348      0.00000
      8      13.0679      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7424      2.00000
      2      -0.8112      2.00000
      3       1.5144      2.00000
      4       3.8418      2.00000
      5       7.5026      0.00000
      6      11.7633      0.00000
      7      12.4348      0.00000
      8      13.0679      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7424      2.00000
      2      -0.8112      2.00000
      3       1.5144      2.00000
      4       3.8418      2.00000
      5       7.5026      0.00000
      6      11.7633      0.00000
      7      12.4348      0.00000
      8      13.0679      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
 18.393  25.662   0.000   0.000   0.000   0.000   0.000   0.000
 25.662  35.807   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.858  -2.238  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.238   0.924   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.085   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.085   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.085  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0041: real time      0.0041
    STRESS:  cpu time      0.0386: real time      0.0386
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37758     3.37758     3.37758
  Ewald     -76.28914   -76.28914   -76.28914     0.00000     0.00000     0.00000
  Hartree     5.22566     5.22566     5.22566    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52793   -25.52793   -25.52793    -0.00000    -0.00000    -0.00000
  Local     -29.62585   -29.62587   -29.62587     0.00001     0.00000     0.00001
  n-local    77.19768    77.19768    77.19768     0.00000     0.00000     0.00000
  augment   -11.31765   -11.31764   -11.31764    -0.00001    -0.00000    -0.00001
  Kinetic    58.05271    58.05271    58.05271    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.09306     1.09306     1.09306     0.00000     0.00000     0.00000
  in kB      43.92831    43.92828    43.92828     0.00000     0.00001     0.00000
  external pressure =       43.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.87
      direct lattice vectors                 reciprocal lattice vectors
     3.834493321  0.000000000  0.000000000     0.260790649 -0.150567570 -0.106467346
     1.917246856  3.320768548  0.000000000    -0.000000000  0.301135109 -0.106467346
     1.917246856  1.106922923  3.130850618    -0.000000000  0.000000000  0.319402016

  length of vectors
     3.834493321  3.834493351  3.834493377     0.319402021  0.319402019  0.319402016


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.565E-05 -.198E-05 -.103E-05   0.360E-05 0.101E-05 0.609E-06   0.170E-05 0.443E-06 0.426E-06   -.341E-08 0.371E-08 0.145E-09
   0.565E-05 0.200E-05 0.103E-05   -.360E-05 -.101E-05 -.609E-06   -.170E-05 -.456E-06 -.427E-06   0.289E-08 -.715E-08 -.436E-09
 -----------------------------------------------------------------------------------------------
   0.384E-08 0.254E-07 0.215E-08   -.720E-15 -.892E-16 -.177E-15   -.189E-08 -.128E-07 -.128E-08   -.514E-09 -.344E-08 -.291E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000001      0.000000
      1.91725      1.10692      0.78271         0.000000      0.000001     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22169075 eV

  energy  without entropy=      -10.22169075  energy(sigma->0) =      -10.22169075
 d Force = 0.1025632E-13[ 0.881E-14, 0.117E-13]  d Energy =-0.2239682E-04 0.224E-04
 d Force =-0.3886012E-13[-0.410E-13,-0.367E-13]  d Ewald  = 0.1564947E-02-0.156E-02
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.122182719944793       2.000000000000000E-016  0.000000000000000E+000
 -6.109155510956255E-002 -0.105813260867568       1.000000000000000E-016
 -6.109155548991807E-002 -3.527116068180614E-002 -9.976170480890456E-002
 NEBCELL: dcell_next:
  0.125304653470498       1.000000000000000E-016  0.000000000000000E+000
  6.265213159808325E-002  0.108517091625961       1.000000000000000E-016
  6.265213121772772E-002  3.617229014936996E-002  0.102310889407464     
 NEBCELL: havg_prev:
   3.77340196120177       6.999999999999999E-016  3.000000000000000E-016
   1.88670107816947        3.26786191783671       5.000000000000000E-017
   1.88670107835965        1.08928734280854        3.08096976564999     
 NEBCELL: havg_next:
   3.89714564790942       6.500000000000000E-016  3.000000000000000E-016
   1.94857292152329        3.37502709408347       5.000000000000000E-017
   1.94857292171347        1.12500906822413        3.18200606275817     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03239      0.00000      0.00000
     -0.00000     -0.03239      0.00000
     -0.00000     -0.00000     -0.03239
 NEBCELL: average strain next image
      0.03216      0.00000     -0.00000
     -0.00000      0.03216      0.00000
     -0.00000     -0.00000      0.03216
 NEBCELL: distance previous image
     -0.12437      0.00000      0.00000
     -0.00000     -0.12437      0.00000
     -0.00000     -0.00000     -0.12437
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12350      0.00000     -0.00000
     -0.00000      0.12350      0.00000
     -0.00000     -0.00000      0.12350
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003595    0.234784
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
     -0.00436      0.00000      0.00000
     -0.00000     -0.00436      0.00000
     -0.00000     -0.00000     -0.00436
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: force vector
     -0.00436      0.00000      0.00000
     -0.00000     -0.00436      0.00000
     -0.00000     -0.00000     -0.00436
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
     -0.00436      0.00000      0.00000
     -0.00000     -0.00436      0.00000
     -0.00000     -0.00000     -0.00436

 NEB: Tangent
 ----------------------------------------------
      0.55931      0.42504      0.08071
     -0.55931     -0.42504     -0.08071

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000001


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.007556    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.215420    0.213909  179.999835
 NEBCELL: projections on tangent (spring, REAL)    -0.007556    0.493023

 stress matrix after NEB project (eV)
     -0.00436      0.00000      0.00000
     -0.00000     -0.00436      0.00000
     -0.00000     -0.00000     -0.00436
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000001    0.000001
  Stress total and by dimension    0.007556    0.004362
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.03242
 OPT: FIRE, alpha         0.09900


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


      MLFF:  cpu time      0.0009: real time      0.0014
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0010
    GENKIN:  cpu time      0.0023: real time      0.0023
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3665: real time      0.3679


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0414: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1008: real time      0.1009

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.2856641E-04  (-0.1188176E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456907 magnetization 

 Broyden mixing:
  rms(total) = 0.33828E-04    rms(broyden)= 0.33827E-04
  rms(prec ) = 0.90188E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37766763
  Ewald energy   TEWEN  =      -228.86931146
  -Hartree energ DENC   =       -15.67719611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84462022
  PAW double counting   =       914.50780193     -879.57115615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.72365974
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22166218 eV

  energy without entropy =      -10.22166218  energy(sigma->0) =      -10.22166218


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0366: real time      0.0366
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0928: real time      0.0929

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.9628934E-08  (-0.1630394E-09)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456907 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37766763
  Ewald energy   TEWEN  =      -228.86931146
  -Hartree energ DENC   =       -15.67700751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84462496
  PAW double counting   =       914.53207712     -879.59543989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.72348442
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22166219 eV

  energy without entropy =      -10.22166219  energy(sigma->0) =      -10.22166219


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0248       2 -83.0248
 
 
 
 E-fermi :   6.2469     XC(G=0):  -9.3590     alpha+bet :-12.0327

 val. band max:        5.9798037680   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6628718768   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6830681088
 Fermi energy:         6.2468762431

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0294      2.00000
      2       5.9798      2.00000
      3       5.9798      2.00000
      4       5.9798      2.00000
      5       8.5025      0.00000
      6       8.5025      0.00000
      7       8.5025      0.00000
      8       9.4126      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6440      2.00000
      2       0.6158      2.00000
      3       4.9670      2.00000
      4       4.9670      2.00000
      5       7.7440      0.00000
      6       9.4421      0.00000
      7       9.4421      0.00000
      8      13.8492      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6440      2.00000
      2       0.6158      2.00000
      3       4.9670      2.00000
      4       4.9670      2.00000
      5       7.7440      0.00000
      6       9.4421      0.00000
      7       9.4421      0.00000
      8      13.8492      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6440      2.00000
      2       0.6158      2.00000
      3       4.9670      2.00000
      4       4.9670      2.00000
      5       7.7440      0.00000
      6       9.4421      0.00000
      7       9.4421      0.00000
      8      13.8492      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6440      2.00000
      2       0.6158      2.00000
      3       4.9670      2.00000
      4       4.9670      2.00000
      5       7.7440      0.00000
      6       9.4421      0.00000
      7       9.4421      0.00000
      8      13.8492      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1144      2.00000
      2       0.9622      2.00000
      3       3.5320      2.00000
      4       3.5320      2.00000
      5       6.6629      0.00000
      6       7.9208      0.00000
      7      13.2446      0.00000
      8      13.2446      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1144      2.00000
      2       0.9622      2.00000
      3       3.5320      2.00000
      4       3.5320      2.00000
      5       6.6629      0.00000
      6       7.9208      0.00000
      7      13.2446      0.00000
      8      13.2446      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1144      2.00000
      2       0.9622      2.00000
      3       3.5320      2.00000
      4       3.5320      2.00000
      5       6.6629      0.00000
      6       7.9208      0.00000
      7      13.2446      0.00000
      8      13.2446      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7423      2.00000
      2      -0.8110      2.00000
      3       1.5146      2.00000
      4       3.8420      2.00000
      5       7.5029      0.00000
      6      11.7636      0.00000
      7      12.4351      0.00000
      8      13.0683      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7423      2.00000
      2      -0.8110      2.00000
      3       1.5146      2.00000
      4       3.8420      2.00000
      5       7.5029      0.00000
      6      11.7636      0.00000
      7      12.4351      0.00000
      8      13.0683      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7423      2.00000
      2      -0.8110      2.00000
      3       1.5146      2.00000
      4       3.8420      2.00000
      5       7.5029      0.00000
      6      11.7636      0.00000
      7      12.4351      0.00000
      8      13.0683      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7423      2.00000
      2      -0.8110      2.00000
      3       1.5146      2.00000
      4       3.8420      2.00000
      5       7.5029      0.00000
      6      11.7636      0.00000
      7      12.4351      0.00000
      8      13.0683      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7423      2.00000
      2      -0.8110      2.00000
      3       1.5146      2.00000
      4       3.8420      2.00000
      5       7.5029      0.00000
      6      11.7636      0.00000
      7      12.4351      0.00000
      8      13.0683      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7423      2.00000
      2      -0.8110      2.00000
      3       1.5146      2.00000
      4       3.8420      2.00000
      5       7.5029      0.00000
      6      11.7636      0.00000
      7      12.4351      0.00000
      8      13.0683      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
 18.393  25.662   0.000   0.000   0.000   0.000   0.000   0.000
 25.662  35.807   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.858  -2.238  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.238   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.085   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.085   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.085  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0039: real time      0.0040
    STRESS:  cpu time      0.0382: real time      0.0382
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37767     3.37767     3.37767
  Ewald     -76.28980   -76.28981   -76.28980    -0.00000     0.00000    -0.00000
  Hartree     5.22556     5.22556     5.22556    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52809   -25.52809   -25.52809    -0.00000    -0.00000    -0.00000
  Local     -29.62549   -29.62550   -29.62551     0.00001     0.00000     0.00001
  n-local    77.19817    77.19817    77.19817     0.00000     0.00000     0.00000
  augment   -11.31765   -11.31764   -11.31764    -0.00001    -0.00000    -0.00001
  Kinetic    58.05332    58.05332    58.05332    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.09368     1.09368     1.09368    -0.00000     0.00000    -0.00000
  in kB      43.95434    43.95432    43.95431    -0.00000     0.00000    -0.00000
  external pressure =       43.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.87
      direct lattice vectors                 reciprocal lattice vectors
     3.834459901  0.000000000  0.000000000     0.260792922 -0.150568882 -0.106468274
     1.917230143  3.320739605  0.000000000    -0.000000000  0.301137734 -0.106468274
     1.917230143  1.106913275  3.130823330    -0.000000000  0.000000000  0.319404800

  length of vectors
     3.834459901  3.834459929  3.834459955     0.319404805  0.319404803  0.319404800


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.578E-05 -.232E-05 -.103E-05   0.376E-05 0.135E-05 0.614E-06   0.181E-05 0.654E-06 0.427E-06   -.435E-08 0.556E-08 0.126E-10
   0.578E-05 0.233E-05 0.103E-05   -.376E-05 -.135E-05 -.614E-06   -.181E-05 -.659E-06 -.427E-06   0.412E-08 -.700E-08 -.121E-09
 -----------------------------------------------------------------------------------------------
   0.189E-08 0.122E-07 0.937E-09   -.379E-15 0.369E-16 0.162E-15   -.711E-09 -.485E-08 -.165E-10   -.226E-09 -.143E-08 -.108E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.000000
      1.91723      1.10691      0.78271         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22166219 eV

  energy  without entropy=      -10.22166219  energy(sigma->0) =      -10.22166219
 d Force = 0.8560584E-14[ 0.644E-14, 0.107E-13]  d Energy =-0.2856487E-04 0.286E-04
 d Force =-0.5287905E-13[-0.559E-13,-0.498E-13]  d Ewald  = 0.1994775E-02-0.199E-02
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.122149299622067       2.000000000000000E-016  0.000000000000000E+000
 -6.107484206947511E-002 -0.105784317577727       1.000000000000000E-016
 -6.107484245024541E-002 -3.526151229936669E-002 -9.973441693311802E-002
 NEBCELL: dcell_next:
  0.125338073793225       1.000000000000000E-016  0.000000000000000E+000
  6.266884463817068E-002  0.108546034915802       1.000000000000000E-016
  6.266884425740038E-002  3.618193853180940E-002  0.102338177283251     
 NEBCELL: havg_prev:
   3.77338525104041       6.999999999999999E-016  3.000000000000000E-016
   1.88669272164942        3.26784744619178       5.000000000000000E-017
   1.88669272183981        1.08928251861732        3.08095612171209     
 NEBCELL: havg_next:
   3.89712893774805       6.500000000000000E-016  3.000000000000000E-016
   1.94856456500325        3.37501262243855       5.000000000000000E-017
   1.94856456519363        1.12500424403291        3.18199241882028     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03238      0.00000      0.00000
     -0.00000     -0.03238      0.00000
     -0.00000     -0.00000     -0.03238
 NEBCELL: average strain next image
      0.03217      0.00000     -0.00000
     -0.00000      0.03217      0.00000
     -0.00000     -0.00000      0.03217
 NEBCELL: distance previous image
     -0.12434      0.00000      0.00000
     -0.00000     -0.12434      0.00000
     -0.00000     -0.00000     -0.12434
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12353      0.00000     -0.00000
     -0.00000      0.12353      0.00000
     -0.00000     -0.00000      0.12353
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003566    0.234755
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
     -0.00403      0.00000      0.00000
     -0.00000     -0.00403      0.00000
     -0.00000     -0.00000     -0.00403
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: force vector
     -0.00403      0.00000      0.00000
     -0.00000     -0.00403      0.00000
     -0.00000     -0.00000     -0.00403
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
     -0.00403      0.00000      0.00000
     -0.00000     -0.00403      0.00000
     -0.00000     -0.00000     -0.00403

 NEB: Tangent
 ----------------------------------------------
      0.57987      0.39364      0.09380
     -0.57987     -0.39364     -0.09380

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.006976    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.215362    0.213967  179.999838
 NEBCELL: projections on tangent (spring, REAL)    -0.006976    0.493302

 stress matrix after NEB project (eV)
     -0.00403      0.00000      0.00000
     -0.00000     -0.00403      0.00000
     -0.00000     -0.00000     -0.00403
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000001    0.000000
  Stress total and by dimension    0.006976    0.004028
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.03566
 OPT: FIRE, alpha         0.09801


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0023: real time      0.0023
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3664: real time      0.3679


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0412
     EDDAV:  cpu time      0.0415: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1009: real time      0.1010

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.3581974E-04  (-0.1859165E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456912 magnetization 

 Broyden mixing:
  rms(total) = 0.42323E-04    rms(broyden)= 0.42322E-04
  rms(prec ) = 0.11297E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37777830
  Ewald energy   TEWEN  =      -228.87181107
  -Hartree energ DENC   =       -15.67692508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84446753
  PAW double counting   =       914.56460266     -879.62798079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.72568469
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22162636 eV

  energy without entropy =      -10.22162636  energy(sigma->0) =      -10.22162636


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0148: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0366: real time      0.0366
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0927: real time      0.0928

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1134913E-07  (-0.2557062E-09)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37777830
  Ewald energy   TEWEN  =      -228.87181107
  -Hartree energ DENC   =       -15.67668883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84447344
  PAW double counting   =       914.59495260     -879.65834150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.72546511
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22162637 eV

  energy without entropy =      -10.22162637  energy(sigma->0) =      -10.22162637


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0244       2 -83.0244
 
 
 
 E-fermi :   6.2472     XC(G=0):  -9.3591     alpha+bet :-12.0331

 val. band max:        5.9801474476   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6631600715   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6830126239
 Fermi energy:         6.2472034854

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0293      2.00000
      2       5.9801      2.00000
      3       5.9801      2.00000
      4       5.9801      2.00000
      5       8.5029      0.00000
      6       8.5029      0.00000
      7       8.5029      0.00000
      8       9.4133      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6439      2.00000
      2       0.6161      2.00000
      3       4.9673      2.00000
      4       4.9673      2.00000
      5       7.7445      0.00000
      6       9.4425      0.00000
      7       9.4425      0.00000
      8      13.8497      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6439      2.00000
      2       0.6161      2.00000
      3       4.9673      2.00000
      4       4.9673      2.00000
      5       7.7445      0.00000
      6       9.4425      0.00000
      7       9.4425      0.00000
      8      13.8497      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6439      2.00000
      2       0.6161      2.00000
      3       4.9673      2.00000
      4       4.9673      2.00000
      5       7.7445      0.00000
      6       9.4425      0.00000
      7       9.4425      0.00000
      8      13.8497      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6439      2.00000
      2       0.6161      2.00000
      3       4.9673      2.00000
      4       4.9673      2.00000
      5       7.7445      0.00000
      6       9.4425      0.00000
      7       9.4425      0.00000
      8      13.8497      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1143      2.00000
      2       0.9625      2.00000
      3       3.5323      2.00000
      4       3.5323      2.00000
      5       6.6632      0.00000
      6       7.9211      0.00000
      7      13.2451      0.00000
      8      13.2451      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1143      2.00000
      2       0.9625      2.00000
      3       3.5323      2.00000
      4       3.5323      2.00000
      5       6.6632      0.00000
      6       7.9211      0.00000
      7      13.2451      0.00000
      8      13.2451      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1143      2.00000
      2       0.9625      2.00000
      3       3.5323      2.00000
      4       3.5323      2.00000
      5       6.6632      0.00000
      6       7.9211      0.00000
      7      13.2451      0.00000
      8      13.2451      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7420      2.00000
      2      -0.8107      2.00000
      3       1.5148      2.00000
      4       3.8423      2.00000
      5       7.5032      0.00000
      6      11.7640      0.00000
      7      12.4356      0.00000
      8      13.0688      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7420      2.00000
      2      -0.8107      2.00000
      3       1.5148      2.00000
      4       3.8423      2.00000
      5       7.5032      0.00000
      6      11.7640      0.00000
      7      12.4356      0.00000
      8      13.0688      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7420      2.00000
      2      -0.8107      2.00000
      3       1.5148      2.00000
      4       3.8423      2.00000
      5       7.5032      0.00000
      6      11.7640      0.00000
      7      12.4356      0.00000
      8      13.0688      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7420      2.00000
      2      -0.8107      2.00000
      3       1.5148      2.00000
      4       3.8423      2.00000
      5       7.5032      0.00000
      6      11.7640      0.00000
      7      12.4356      0.00000
      8      13.0688      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7420      2.00000
      2      -0.8107      2.00000
      3       1.5148      2.00000
      4       3.8423      2.00000
      5       7.5032      0.00000
      6      11.7640      0.00000
      7      12.4356      0.00000
      8      13.0688      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7420      2.00000
      2      -0.8107      2.00000
      3       1.5148      2.00000
      4       3.8423      2.00000
      5       7.5032      0.00000
      6      11.7640      0.00000
      7      12.4356      0.00000
      8      13.0688      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
 18.393  25.662   0.000   0.000   0.000   0.000   0.000   0.000
 25.662  35.807   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.859  -2.238  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.238   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.086   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.086   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.086  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0041: real time      0.0041
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37778     3.37778     3.37778
  Ewald     -76.29064   -76.29064   -76.29064    -0.00000     0.00000    -0.00000
  Hartree     5.22542     5.22542     5.22542    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52830   -25.52830   -25.52830    -0.00000    -0.00000    -0.00000
  Local     -29.62504   -29.62505   -29.62505     0.00001     0.00001     0.00001
  n-local    77.19879    77.19879    77.19879     0.00000     0.00000     0.00000
  augment   -11.31765   -11.31764   -11.31764    -0.00001    -0.00000    -0.00001
  Kinetic    58.05410    58.05410    58.05410    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.09446     1.09446     1.09446    -0.00000     0.00000    -0.00000
  in kB      43.98711    43.98710    43.98708    -0.00000     0.00000    -0.00000
  external pressure =       43.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.86
      direct lattice vectors                 reciprocal lattice vectors
     3.834418023  0.000000000  0.000000000     0.260795770 -0.150570526 -0.106469437
     1.917209200  3.320703338  0.000000000    -0.000000000  0.301141023 -0.106469436
     1.917209200  1.106901185  3.130789137    -0.000000000  0.000000000  0.319408289

  length of vectors
     3.834418023  3.834418049  3.834418075     0.319408293  0.319408291  0.319408289


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.591E-05 -.269E-05 -.104E-05   0.393E-05 0.173E-05 0.622E-06   0.193E-05 0.887E-06 0.434E-06   -.736E-08 0.474E-08 0.867E-09
   0.591E-05 0.271E-05 0.104E-05   -.393E-05 -.173E-05 -.622E-06   -.194E-05 -.900E-06 -.436E-06   0.684E-08 -.821E-08 -.115E-08
 -----------------------------------------------------------------------------------------------
   0.372E-08 0.246E-07 0.201E-08   0.191E-15 -.775E-17 -.170E-15   -.232E-08 -.134E-07 -.106E-08   -.518E-09 -.347E-08 -.283E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.000000
      1.91721      1.10690      0.78270         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22162637 eV

  energy  without entropy=      -10.22162637  energy(sigma->0) =      -10.22162637
 d Force = 0.4657488E-14[ 0.177E-14, 0.755E-14]  d Energy =-0.3581802E-04 0.358E-04
 d Force =-0.6989272E-13[-0.740E-13,-0.658E-13]  d Ewald  = 0.2499615E-02-0.250E-02
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.122107421963255       2.000000000000000E-016  0.000000000000000E+000
 -6.105389943517237E-002 -0.105748050132887       1.000000000000000E-016
 -6.105389981508602E-002 -3.524942222872651E-002 -9.970022366721798E-002
 NEBCELL: dcell_next:
  0.125379951452037       1.000000000000000E-016  0.000000000000000E+000
  6.268978727247343E-002  0.108582302360641       1.000000000000000E-016
  6.268978689255977E-002  3.619402860244958E-002  0.102372370549151     
 NEBCELL: havg_prev:
   3.77336431221100       6.999999999999999E-016  3.000000000000000E-016
   1.88668225033227        3.26782931246936       5.000000000000000E-017
   1.88668225052223        1.08927647358200        3.08093902507914     
 NEBCELL: havg_next:
   3.89710799891865       6.500000000000000E-016  3.000000000000000E-016
   1.94855409368610        3.37499448871613       5.000000000000000E-017
   1.94855409387605        1.12499819899759        3.18197532218733     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03237      0.00000      0.00000
     -0.00000     -0.03237      0.00000
     -0.00000     -0.00000     -0.03237
 NEBCELL: average strain next image
      0.03218      0.00000     -0.00000
     -0.00000      0.03218      0.00000
     -0.00000     -0.00000      0.03218
 NEBCELL: distance previous image
     -0.12430      0.00000      0.00000
     -0.00000     -0.12430      0.00000
     -0.00000     -0.00000     -0.12430
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12358      0.00000     -0.00000
     -0.00000      0.12358      0.00000
     -0.00000     -0.00000      0.12358
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003531    0.234719
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: springs
     -0.00361      0.00000      0.00000
     -0.00000     -0.00361      0.00000
     -0.00000     -0.00000     -0.00361
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: force vector
     -0.00361      0.00000      0.00000
     -0.00000     -0.00361      0.00000
     -0.00000     -0.00000     -0.00361
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: stress
     -0.00361      0.00000      0.00000
     -0.00000     -0.00361      0.00000
     -0.00000     -0.00000     -0.00361

 NEB: Tangent
 ----------------------------------------------
      0.61017      0.33810      0.11567
     -0.61017     -0.33810     -0.11567

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.006249    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.215290    0.214040  179.999842
 NEBCELL: projections on tangent (spring, REAL)    -0.006249    0.493654

 stress matrix after NEB project (eV)
     -0.00361      0.00000      0.00000
     -0.00000     -0.00361      0.00000
     -0.00000     -0.00000     -0.00361
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.006249    0.003608
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.03923
 OPT: FIRE, alpha         0.09703


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0023: real time      0.0023
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3666: real time      0.3680


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0414: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1009: real time      0.1009

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.4418105E-04  (-0.2815031E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456918 magnetization 

 Broyden mixing:
  rms(total) = 0.52058E-04    rms(broyden)= 0.52057E-04
  rms(prec ) = 0.13921E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37791470
  Ewald energy   TEWEN  =      -228.87489166
  -Hartree energ DENC   =       -15.67658213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84427947
  PAW double counting   =       914.63558358     -879.69899176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.72817212
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22158218 eV

  energy without entropy =      -10.22158218  energy(sigma->0) =      -10.22158218


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0928: real time      0.0929

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1296189E-07  (-0.3881657E-09)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456918 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37791470
  Ewald energy   TEWEN  =      -228.87489166
  -Hartree energ DENC   =       -15.67629099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84428673
  PAW double counting   =       914.67287806     -879.73629955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.72790153
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22158219 eV

  energy without entropy =      -10.22158219  energy(sigma->0) =      -10.22158219


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0239       2 -83.0239
 
 
 
 E-fermi :   6.2476     XC(G=0):  -9.3592     alpha+bet :-12.0336

 val. band max:        5.9805703317   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6635149401   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6829446084
 Fermi energy:         6.2476063799

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0292      2.00000
      2       5.9806      2.00000
      3       5.9806      2.00000
      4       5.9806      2.00000
      5       8.5033      0.00000
      6       8.5033      0.00000
      7       8.5033      0.00000
      8       9.4142      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6437      2.00000
      2       0.6164      2.00000
      3       4.9677      2.00000
      4       4.9677      2.00000
      5       7.7451      0.00000
      6       9.4429      0.00000
      7       9.4429      0.00000
      8      13.8502      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6437      2.00000
      2       0.6164      2.00000
      3       4.9677      2.00000
      4       4.9677      2.00000
      5       7.7451      0.00000
      6       9.4429      0.00000
      7       9.4429      0.00000
      8      13.8502      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6437      2.00000
      2       0.6164      2.00000
      3       4.9677      2.00000
      4       4.9677      2.00000
      5       7.7451      0.00000
      6       9.4429      0.00000
      7       9.4429      0.00000
      8      13.8502      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6437      2.00000
      2       0.6164      2.00000
      3       4.9677      2.00000
      4       4.9677      2.00000
      5       7.7451      0.00000
      6       9.4429      0.00000
      7       9.4429      0.00000
      8      13.8502      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1140      2.00000
      2       0.9629      2.00000
      3       3.5326      2.00000
      4       3.5326      2.00000
      5       6.6635      0.00000
      6       7.9215      0.00000
      7      13.2457      0.00000
      8      13.2457      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1140      2.00000
      2       0.9629      2.00000
      3       3.5326      2.00000
      4       3.5326      2.00000
      5       6.6635      0.00000
      6       7.9215      0.00000
      7      13.2457      0.00000
      8      13.2457      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1140      2.00000
      2       0.9629      2.00000
      3       3.5326      2.00000
      4       3.5326      2.00000
      5       6.6635      0.00000
      6       7.9215      0.00000
      7      13.2457      0.00000
      8      13.2457      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7418      2.00000
      2      -0.8104      2.00000
      3       1.5150      2.00000
      4       3.8427      2.00000
      5       7.5035      0.00000
      6      11.7644      0.00000
      7      12.4362      0.00000
      8      13.0695      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7418      2.00000
      2      -0.8104      2.00000
      3       1.5150      2.00000
      4       3.8427      2.00000
      5       7.5035      0.00000
      6      11.7644      0.00000
      7      12.4362      0.00000
      8      13.0695      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7418      2.00000
      2      -0.8104      2.00000
      3       1.5150      2.00000
      4       3.8427      2.00000
      5       7.5035      0.00000
      6      11.7644      0.00000
      7      12.4362      0.00000
      8      13.0695      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7418      2.00000
      2      -0.8104      2.00000
      3       1.5150      2.00000
      4       3.8427      2.00000
      5       7.5035      0.00000
      6      11.7644      0.00000
      7      12.4362      0.00000
      8      13.0695      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7418      2.00000
      2      -0.8104      2.00000
      3       1.5150      2.00000
      4       3.8427      2.00000
      5       7.5035      0.00000
      6      11.7644      0.00000
      7      12.4362      0.00000
      8      13.0695      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7418      2.00000
      2      -0.8104      2.00000
      3       1.5150      2.00000
      4       3.8427      2.00000
      5       7.5035      0.00000
      6      11.7644      0.00000
      7      12.4362      0.00000
      8      13.0695      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
 18.393  25.662   0.000   0.000   0.000   0.000   0.000   0.000
 25.662  35.807   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.859  -2.238  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.238   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.086   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.086   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.086  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37791     3.37791     3.37791
  Ewald     -76.29167   -76.29166   -76.29166    -0.00000    -0.00000    -0.00000
  Hartree     5.22526     5.22526     5.22526    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52855   -25.52855   -25.52855    -0.00000    -0.00000    -0.00000
  Local     -29.62448   -29.62449   -29.62450     0.00001     0.00001     0.00001
  n-local    77.19956    77.19956    77.19956     0.00000     0.00000     0.00000
  augment   -11.31766   -11.31764   -11.31764    -0.00001    -0.00000    -0.00001
  Kinetic    58.05505    58.05505    58.05505    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.09542     1.09542     1.09542    -0.00000    -0.00000    -0.00000
  in kB      44.02769    44.02769    44.02767    -0.00001    -0.00000    -0.00000
  external pressure =       44.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.86
      direct lattice vectors                 reciprocal lattice vectors
     3.834366413  0.000000000  0.000000000     0.260799280 -0.150572553 -0.106470869
     1.917183390  3.320658642  0.000000000    -0.000000000  0.301145076 -0.106470869
     1.917183390  1.106886285  3.130746997    -0.000000000  0.000000000  0.319412588

  length of vectors
     3.834366413  3.834366436  3.834366461     0.319412592  0.319412591  0.319412588


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.605E-05 -.310E-05 -.105E-05   0.412E-05 0.214E-05 0.631E-06   0.208E-05 0.115E-05 0.434E-06   -.903E-08 0.631E-08 0.199E-09
   0.605E-05 0.310E-05 0.105E-05   -.412E-05 -.214E-05 -.631E-06   -.208E-05 -.115E-05 -.434E-06   0.904E-08 -.619E-08 -.210E-09
 -----------------------------------------------------------------------------------------------
   0.166E-09 0.108E-08 0.226E-09   0.252E-15 0.627E-17 0.323E-15   0.538E-09 0.232E-08 0.804E-10   0.112E-10 0.120E-09 -.111E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.91718      1.10689      0.78269        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22158219 eV

  energy  without entropy=      -10.22158219  energy(sigma->0) =      -10.22158219
 d Force =-0.1618503E-14[-0.522E-14, 0.198E-14]  d Energy =-0.4417943E-04 0.442E-04
 d Force =-0.8892710E-13[-0.938E-13,-0.841E-13]  d Ewald  = 0.3080592E-02-0.308E-02
 


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


    POTLOK:  cpu time      0.0555: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.122055811889057       2.000000000000000E-016  0.000000000000000E+000
 -6.102808937477100E-002 -0.105703354455016       1.000000000000000E-016
 -6.102808975289453E-002 -3.523452228920143E-002 -9.965808396017639E-002
 NEBCELL: dcell_next:
  0.125431561526235       1.000000000000000E-016  0.000000000000000E+000
  6.271559733287480E-002  0.108626998038512       1.000000000000000E-016
  6.271559695475126E-002  3.620892854197466E-002  0.102414510256192     
 NEBCELL: havg_prev:
   3.77333850717390       6.999999999999999E-016  3.000000000000000E-016
   1.88666934530207        3.26780696463043       5.000000000000000E-017
   1.88666934549113        1.08926902361224        3.08091795522562     
 NEBCELL: havg_next:
   3.89708219388155       6.500000000000000E-016  3.000000000000000E-016
   1.94854118865590        3.37497214087719       5.000000000000000E-017
   1.94854118884496        1.12499074902783        3.18195425233381     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03236      0.00000      0.00000
     -0.00000     -0.03236      0.00000
     -0.00000     -0.00000     -0.03236
 NEBCELL: average strain next image
      0.03219      0.00000     -0.00000
     -0.00000      0.03219      0.00000
     -0.00000     -0.00000      0.03219
 NEBCELL: distance previous image
     -0.12425      0.00000      0.00000
     -0.00000     -0.12425      0.00000
     -0.00000     -0.00000     -0.12425
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12363      0.00000     -0.00000
     -0.00000      0.12363      0.00000
     -0.00000     -0.00000      0.12363
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003486    0.234675
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
     -0.00309      0.00000      0.00000
     -0.00000     -0.00309      0.00000
     -0.00000     -0.00000     -0.00309
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: force vector
     -0.00309      0.00000      0.00000
     -0.00000     -0.00309      0.00000
     -0.00000     -0.00000     -0.00309
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
     -0.00309      0.00000      0.00000
     -0.00000     -0.00309      0.00000
     -0.00000     -0.00000     -0.00309

 NEB: Tangent
 ----------------------------------------------
      0.65057      0.22957      0.15510
     -0.65057     -0.22957     -0.15510

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.005353    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.215200    0.214130  179.999847
 NEBCELL: projections on tangent (spring, REAL)    -0.005353    0.494090

 stress matrix after NEB project (eV)
     -0.00309      0.00000      0.00000
     -0.00000     -0.00309      0.00000
     -0.00000     -0.00000     -0.00309
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.005353    0.003091
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.04315
 OPT: FIRE, alpha         0.09606


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0023: real time      0.0023
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3665: real time      0.3680


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0415: real time      0.0415
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1009: real time      0.1010

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.5357390E-04  (-0.4117204E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456926 magnetization 

 Broyden mixing:
  rms(total) = 0.62921E-04    rms(broyden)= 0.62920E-04
  rms(prec ) = 0.16861E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37807993
  Ewald energy   TEWEN  =      -228.87862347
  -Hartree energ DENC   =       -15.67615508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84405183
  PAW double counting   =       914.72273048     -879.78617581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.73117471
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22152860 eV

  energy without entropy =      -10.22152860  energy(sigma->0) =      -10.22152860


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0411: real time      0.0412
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0926: real time      0.0927

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1430544E-07  (-0.5692119E-09)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37807993
  Ewald energy   TEWEN  =      -228.87862347
  -Hartree energ DENC   =       -15.67580238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84406061
  PAW double counting   =       914.76775059     -879.83121210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.73084696
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22152862 eV

  energy without entropy =      -10.22152862  energy(sigma->0) =      -10.22152862


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0233       2 -83.0233
 
 
 
 E-fermi :   6.2481     XC(G=0):  -9.3594     alpha+bet :-12.0342

 val. band max:        5.9810817340   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6639444077   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6828626737
 Fermi energy:         6.2480938879

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0290      2.00000
      2       5.9811      2.00000
      3       5.9811      2.00000
      4       5.9811      2.00000
      5       8.5038      0.00000
      6       8.5038      0.00000
      7       8.5038      0.00000
      8       9.4153      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6434      2.00000
      2       0.6167      2.00000
      3       4.9682      2.00000
      4       4.9682      2.00000
      5       7.7457      0.00000
      6       9.4434      0.00000
      7       9.4434      0.00000
      8      13.8509      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6434      2.00000
      2       0.6167      2.00000
      3       4.9682      2.00000
      4       4.9682      2.00000
      5       7.7457      0.00000
      6       9.4434      0.00000
      7       9.4434      0.00000
      8      13.8509      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6434      2.00000
      2       0.6167      2.00000
      3       4.9682      2.00000
      4       4.9682      2.00000
      5       7.7457      0.00000
      6       9.4434      0.00000
      7       9.4434      0.00000
      8      13.8509      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6434      2.00000
      2       0.6167      2.00000
      3       4.9682      2.00000
      4       4.9682      2.00000
      5       7.7457      0.00000
      6       9.4434      0.00000
      7       9.4434      0.00000
      8      13.8509      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1138      2.00000
      2       0.9633      2.00000
      3       3.5330      2.00000
      4       3.5330      2.00000
      5       6.6639      0.00000
      6       7.9219      0.00000
      7      13.2464      0.00000
      8      13.2464      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1138      2.00000
      2       0.9633      2.00000
      3       3.5330      2.00000
      4       3.5330      2.00000
      5       6.6639      0.00000
      6       7.9219      0.00000
      7      13.2464      0.00000
      8      13.2464      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1138      2.00000
      2       0.9633      2.00000
      3       3.5330      2.00000
      4       3.5330      2.00000
      5       6.6639      0.00000
      6       7.9219      0.00000
      7      13.2464      0.00000
      8      13.2464      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7414      2.00000
      2      -0.8100      2.00000
      3       1.5152      2.00000
      4       3.8431      2.00000
      5       7.5040      0.00000
      6      11.7650      0.00000
      7      12.4368      0.00000
      8      13.0702      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7414      2.00000
      2      -0.8100      2.00000
      3       1.5152      2.00000
      4       3.8431      2.00000
      5       7.5040      0.00000
      6      11.7650      0.00000
      7      12.4368      0.00000
      8      13.0702      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7414      2.00000
      2      -0.8100      2.00000
      3       1.5152      2.00000
      4       3.8431      2.00000
      5       7.5040      0.00000
      6      11.7650      0.00000
      7      12.4368      0.00000
      8      13.0702      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7414      2.00000
      2      -0.8100      2.00000
      3       1.5152      2.00000
      4       3.8431      2.00000
      5       7.5040      0.00000
      6      11.7650      0.00000
      7      12.4368      0.00000
      8      13.0702      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7414      2.00000
      2      -0.8100      2.00000
      3       1.5152      2.00000
      4       3.8431      2.00000
      5       7.5040      0.00000
      6      11.7650      0.00000
      7      12.4368      0.00000
      8      13.0702      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7414      2.00000
      2      -0.8100      2.00000
      3       1.5152      2.00000
      4       3.8431      2.00000
      5       7.5040      0.00000
      6      11.7650      0.00000
      7      12.4368      0.00000
      8      13.0702      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
 18.393  25.662   0.000   0.000   0.000   0.000   0.000   0.000
 25.662  35.807   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.860  -2.239  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.239   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.086   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.086   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.086  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0380: real time      0.0380
    FORCOR:  cpu time      0.0151: real time      0.0151
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37808     3.37808     3.37808
  Ewald     -76.29291   -76.29291   -76.29291    -0.00000    -0.00000    -0.00000
  Hartree     5.22506     5.22506     5.22506    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52886   -25.52886   -25.52886    -0.00000    -0.00000    -0.00000
  Local     -29.62380   -29.62382   -29.62382     0.00002     0.00001     0.00001
  n-local    77.20049    77.20049    77.20049    -0.00000    -0.00000    -0.00000
  augment   -11.31766   -11.31765   -11.31765    -0.00001    -0.00000    -0.00001
  Kinetic    58.05621    58.05621    58.05621    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.09660     1.09660     1.09660    -0.00000    -0.00000    -0.00000
  in kB      44.07707    44.07708    44.07705    -0.00001    -0.00001    -0.00001
  external pressure =       44.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.86
      direct lattice vectors                 reciprocal lattice vectors
     3.834303895  0.000000000  0.000000000     0.260803532 -0.150575007 -0.106472605
     1.917152124  3.320604500  0.000000000    -0.000000000  0.301149986 -0.106472605
     1.917152124  1.106868235  3.130695951    -0.000000000  0.000000000  0.319417796

  length of vectors
     3.834303895  3.834303915  3.834303939     0.319417800  0.319417798  0.319417796


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.606E-05 -.339E-05 -.108E-05   0.422E-05 0.245E-05 0.644E-06   0.216E-05 0.134E-05 0.450E-06   -.168E-07 -.263E-10 0.224E-08
   0.607E-05 0.342E-05 0.108E-05   -.422E-05 -.245E-05 -.644E-06   -.216E-05 -.136E-05 -.451E-06   0.161E-07 -.447E-08 -.253E-08
 -----------------------------------------------------------------------------------------------
   0.470E-08 0.304E-07 0.200E-08   -.308E-15 -.326E-16 0.280E-15   -.281E-08 -.179E-07 -.118E-08   -.684E-09 -.450E-08 -.292E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.91715      1.10687      0.78267        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22152862 eV

  energy  without entropy=      -10.22152862  energy(sigma->0) =      -10.22152862
 d Force =-0.7054267E-14[-0.963E-14,-0.447E-14]  d Energy =-0.5357255E-04 0.536E-04
 d Force =-0.8465335E-13[-0.876E-13,-0.817E-13]  d Ewald  = 0.3731806E-02-0.373E-02
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.121993293400773       2.000000000000000E-016  0.000000000000000E+000
 -6.099682348663693E-002 -0.105649212393120       1.000000000000000E-016
 -6.099682386090444E-002 -3.521647287056462E-002 -9.960703770129875E-002
 NEBCELL: dcell_next:
  0.125494080014518       1.000000000000000E-016  0.000000000000000E+000
  6.274686322100886E-002  0.108681140100408       1.000000000000000E-016
  6.274686284674136E-002  3.622697796061147E-002  0.102465556515070     
 NEBCELL: havg_prev:
   3.77330724792976       6.999999999999999E-016  3.000000000000000E-016
   1.88665371235801        3.26777989359948       5.000000000000000E-017
   1.88665371254514        1.08925999890292        3.08089243209619     
 NEBCELL: havg_next:
   3.89705093463741       6.500000000000000E-016  3.000000000000000E-016
   1.94852555571183        3.37494506984625       5.000000000000000E-017
   1.94852555589896        1.12498172431851        3.18192872920437     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03234      0.00000      0.00000
     -0.00000     -0.03234      0.00000
     -0.00000     -0.00000     -0.03234
 NEBCELL: average strain next image
      0.03221      0.00000     -0.00000
     -0.00000      0.03221      0.00000
     -0.00000     -0.00000      0.03221
 NEBCELL: distance previous image
     -0.12418      0.00000      0.00000
     -0.00000     -0.12418      0.00000
     -0.00000     -0.00000     -0.12418
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12369      0.00000     -0.00000
     -0.00000      0.12369      0.00000
     -0.00000     -0.00000      0.12369
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003433    0.234622
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
     -0.00246      0.00000      0.00000
     -0.00000     -0.00246      0.00000
     -0.00000     -0.00000     -0.00246
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: force vector
     -0.00246      0.00000      0.00000
     -0.00000     -0.00246      0.00000
     -0.00000     -0.00000     -0.00246
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
     -0.00246      0.00000      0.00000
     -0.00000     -0.00246      0.00000
     -0.00000     -0.00000     -0.00246

 NEB: Tangent
 ----------------------------------------------
      0.67293      0.05292      0.21062
     -0.67293     -0.05292     -0.21062

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000001    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.004268    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.215092    0.214238  179.999853
 NEBCELL: projections on tangent (spring, REAL)    -0.004268    0.494620

 stress matrix after NEB project (eV)
     -0.00246      0.00000      0.00000
     -0.00000     -0.00246      0.00000
     -0.00000     -0.00000     -0.00246
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000001    0.000000
  Stress total and by dimension    0.004268    0.002464
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.04747
 OPT: FIRE, alpha         0.09510


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3664: real time      0.3679


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0415: real time      0.0415
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1009: real time      0.1009

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.6376102E-04  (-0.5795998E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456937 magnetization 

 Broyden mixing:
  rms(total) = 0.74623E-04    rms(broyden)= 0.74621E-04
  rms(prec ) = 0.20039E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37827636
  Ewald energy   TEWEN  =      -228.88305957
  -Hartree energ DENC   =       -15.67563192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84378147
  PAW double counting   =       914.82787272     -879.89136319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.73472977
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22146484 eV

  energy without entropy =      -10.22146484  energy(sigma->0) =      -10.22146484


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0929: real time      0.0930

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1520823E-07  (-0.8040730E-09)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456937 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37827636
  Ewald energy   TEWEN  =      -228.88305957
  -Hartree energ DENC   =       -15.67521266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84379186
  PAW double counting   =       914.88120292     -879.94471271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.73434021
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22146486 eV

  energy without entropy =      -10.22146486  energy(sigma->0) =      -10.22146486


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0226       2 -83.0226
 
 
 
 E-fermi :   6.2487     XC(G=0):  -9.3597     alpha+bet :-12.0349

 val. band max:        5.9816884422   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6644543709   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6827659287
 Fermi energy:         6.2486726639

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0288      2.00000
      2       5.9817      2.00000
      3       5.9817      2.00000
      4       5.9817      2.00000
      5       8.5045      0.00000
      6       8.5045      0.00000
      7       8.5045      0.00000
      8       9.4165      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6432      2.00000
      2       0.6171      2.00000
      3       4.9687      2.00000
      4       4.9687      2.00000
      5       7.7465      0.00000
      6       9.4440      0.00000
      7       9.4440      0.00000
      8      13.8517      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6432      2.00000
      2       0.6171      2.00000
      3       4.9687      2.00000
      4       4.9687      2.00000
      5       7.7465      0.00000
      6       9.4440      0.00000
      7       9.4440      0.00000
      8      13.8517      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6432      2.00000
      2       0.6171      2.00000
      3       4.9687      2.00000
      4       4.9687      2.00000
      5       7.7465      0.00000
      6       9.4440      0.00000
      7       9.4440      0.00000
      8      13.8517      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6432      2.00000
      2       0.6171      2.00000
      3       4.9687      2.00000
      4       4.9687      2.00000
      5       7.7465      0.00000
      6       9.4440      0.00000
      7       9.4440      0.00000
      8      13.8517      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1135      2.00000
      2       0.9639      2.00000
      3       3.5335      2.00000
      4       3.5335      2.00000
      5       6.6645      0.00000
      6       7.9224      0.00000
      7      13.2473      0.00000
      8      13.2473      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1135      2.00000
      2       0.9639      2.00000
      3       3.5335      2.00000
      4       3.5335      2.00000
      5       6.6645      0.00000
      6       7.9224      0.00000
      7      13.2473      0.00000
      8      13.2473      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1135      2.00000
      2       0.9639      2.00000
      3       3.5335      2.00000
      4       3.5335      2.00000
      5       6.6645      0.00000
      6       7.9224      0.00000
      7      13.2473      0.00000
      8      13.2473      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7410      2.00000
      2      -0.8096      2.00000
      3       1.5156      2.00000
      4       3.8436      2.00000
      5       7.5045      0.00000
      6      11.7656      0.00000
      7      12.4376      0.00000
      8      13.0712      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7410      2.00000
      2      -0.8096      2.00000
      3       1.5156      2.00000
      4       3.8436      2.00000
      5       7.5045      0.00000
      6      11.7656      0.00000
      7      12.4376      0.00000
      8      13.0712      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7410      2.00000
      2      -0.8096      2.00000
      3       1.5156      2.00000
      4       3.8436      2.00000
      5       7.5045      0.00000
      6      11.7656      0.00000
      7      12.4376      0.00000
      8      13.0712      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7410      2.00000
      2      -0.8096      2.00000
      3       1.5156      2.00000
      4       3.8436      2.00000
      5       7.5045      0.00000
      6      11.7656      0.00000
      7      12.4376      0.00000
      8      13.0712      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7410      2.00000
      2      -0.8096      2.00000
      3       1.5156      2.00000
      4       3.8436      2.00000
      5       7.5045      0.00000
      6      11.7656      0.00000
      7      12.4376      0.00000
      8      13.0712      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7410      2.00000
      2      -0.8096      2.00000
      3       1.5156      2.00000
      4       3.8436      2.00000
      5       7.5045      0.00000
      6      11.7656      0.00000
      7      12.4376      0.00000
      8      13.0712      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.860  -2.239  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.239   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.086   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.086   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.086  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0039: real time      0.0039
    STRESS:  cpu time      0.0380: real time      0.0380
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37828     3.37828     3.37828
  Ewald     -76.29439   -76.29438   -76.29439    -0.00000    -0.00000    -0.00000
  Hartree     5.22482     5.22482     5.22482    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52922   -25.52922   -25.52922    -0.00000    -0.00000    -0.00000
  Local     -29.62301   -29.62303   -29.62303     0.00002     0.00001     0.00001
  n-local    77.20161    77.20161    77.20161    -0.00000    -0.00000    -0.00000
  augment   -11.31767   -11.31766   -11.31765    -0.00001    -0.00000    -0.00001
  Kinetic    58.05759    58.05759    58.05759    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.09800     1.09800     1.09800    -0.00000    -0.00000    -0.00000
  in kB      44.13609    44.13610    44.13608    -0.00001    -0.00001    -0.00001
  external pressure =       44.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.86
      direct lattice vectors                 reciprocal lattice vectors
     3.834229579  0.000000000  0.000000000     0.260808587 -0.150577925 -0.106474668
     1.917114958  3.320540142  0.000000000    -0.000000000  0.301155823 -0.106474669
     1.917114958  1.106846780  3.130635273    -0.000000000  0.000000000  0.319423987

  length of vectors
     3.834229579  3.834229597  3.834229619     0.319423990  0.319423989  0.319423987


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.597E-05 -.358E-05 -.109E-05   0.420E-05 0.265E-05 0.661E-06   0.220E-05 0.149E-05 0.446E-06   -.218E-07 -.114E-08 0.685E-09
   0.596E-05 0.356E-05 0.109E-05   -.420E-05 -.265E-05 -.661E-06   -.220E-05 -.148E-05 -.446E-06   0.222E-07 0.364E-08 -.639E-09
 -----------------------------------------------------------------------------------------------
   -.250E-08 -.153E-07 -.161E-09   0.205E-15 -.158E-16 -.799E-16   0.237E-08 0.130E-07 0.261E-09   0.394E-09 0.250E-08 0.462E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000      0.00000         0.000000      0.000001      0.000000
      1.91711      1.10685      0.78266        -0.000000     -0.000001     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22146486 eV

  energy  without entropy=      -10.22146486  energy(sigma->0) =      -10.22146486
 d Force =-0.8919847E-14[-0.104E-13,-0.748E-14]  d Energy =-0.6376011E-04 0.638E-04
 d Force =-0.7003614E-13[-0.710E-13,-0.690E-13]  d Ewald  = 0.4436096E-02-0.444E-02
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.121918978218642       2.000000000000000E-016  0.000000000000000E+000
 -6.095965704415152E-002 -0.105584855091823       1.000000000000000E-016
 -6.095965741509501E-002 -3.519501734426678E-002 -9.954635972661574E-002
 NEBCELL: dcell_next:
  0.125568395196650       1.000000000000000E-016  0.000000000000000E+000
  6.278402966349428E-002  0.108745497401705       1.000000000000000E-016
  6.278402929255078E-002  3.624843348690931E-002  0.102526234489753     
 NEBCELL: havg_prev:
   3.77327009033870       6.999999999999999E-016  3.000000000000000E-016
   1.88663512913676        3.26774771494883       5.000000000000000E-017
   1.88663512932223        1.08924927113977        3.08086209310884     
 NEBCELL: havg_next:
   3.89701377704634       6.500000000000000E-016  3.000000000000000E-016
   1.94850697249059        3.37491289119560       5.000000000000000E-017
   1.94850697267606        1.12497099655536        3.18189839021703     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03232      0.00000      0.00000
     -0.00000     -0.03232      0.00000
     -0.00000     -0.00000     -0.03232
 NEBCELL: average strain next image
      0.03223      0.00000     -0.00000
     -0.00000      0.03223      0.00000
     -0.00000     -0.00000      0.03223
 NEBCELL: distance previous image
     -0.12411      0.00000      0.00000
     -0.00000     -0.12411      0.00000
     -0.00000     -0.00000     -0.12411
     -0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
 NEBCELL: distance next image
      0.12376      0.00000     -0.00000
     -0.00000      0.12376      0.00000
     -0.00000     -0.00000      0.12376
     -0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003369    0.234558
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
     -0.00172      0.00000      0.00000
     -0.00000     -0.00172      0.00000
     -0.00000     -0.00000     -0.00172
     -0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
 NEBCELL: force vector
     -0.00172      0.00000      0.00000
     -0.00000     -0.00172      0.00000
     -0.00000     -0.00000     -0.00172
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
     -0.00172      0.00000      0.00000
     -0.00000     -0.00172      0.00000
     -0.00000     -0.00000     -0.00172

 NEB: Tangent
 ----------------------------------------------
      0.62979     -0.18114      0.26561
     -0.62979      0.18114     -0.26561

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000001    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.002979    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214963    0.214367  179.999860
 NEBCELL: projections on tangent (spring, REAL)    -0.002979    0.495253

 stress matrix after NEB project (eV)
     -0.00172      0.00000      0.00000
     -0.00000     -0.00172      0.00000
     -0.00000     -0.00000     -0.00172
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000001    0.000001
  Stress total and by dimension    0.002979    0.001720
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05222
 OPT: FIRE, alpha         0.09415


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3664: real time      0.3679


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0146
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0416: real time      0.0416
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1012: real time      0.1013

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.7426126E-04  (-0.7805508E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456950 magnetization 

 Broyden mixing:
  rms(total) = 0.86529E-04    rms(broyden)= 0.86527E-04
  rms(prec ) = 0.23302E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37850481
  Ewald energy   TEWEN  =      -228.88821892
  -Hartree energ DENC   =       -15.67500228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84346735
  PAW double counting   =       914.95227910     -880.01582341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.73884501
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22139058 eV

  energy without entropy =      -10.22139058  energy(sigma->0) =      -10.22139058


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0148: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0928: real time      0.0928

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1555907E-07  (-0.1086626E-08)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456950 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37850481
  Ewald energy   TEWEN  =      -228.88821892
  -Hartree energ DENC   =       -15.67451465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84347938
  PAW double counting   =       915.01401049     -880.07757739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.73839199
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22139060 eV

  energy without entropy =      -10.22139060  energy(sigma->0) =      -10.22139060


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0218       2 -83.0218
 
 
 
 E-fermi :   6.2493     XC(G=0):  -9.3599     alpha+bet :-12.0357

 val. band max:        5.9823924009   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6650467141   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6826543132
 Fermi energy:         6.2493447787

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0286      2.00000
      2       5.9824      2.00000
      3       5.9824      2.00000
      4       5.9824      2.00000
      5       8.5052      0.00000
      6       8.5052      0.00000
      7       8.5052      0.00000
      8       9.4180      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6428      2.00000
      2       0.6176      2.00000
      3       4.9694      2.00000
      4       4.9694      2.00000
      5       7.7475      0.00000
      6       9.4447      0.00000
      7       9.4447      0.00000
      8      13.8527      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6428      2.00000
      2       0.6176      2.00000
      3       4.9694      2.00000
      4       4.9694      2.00000
      5       7.7475      0.00000
      6       9.4447      0.00000
      7       9.4447      0.00000
      8      13.8527      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6428      2.00000
      2       0.6176      2.00000
      3       4.9694      2.00000
      4       4.9694      2.00000
      5       7.7475      0.00000
      6       9.4447      0.00000
      7       9.4447      0.00000
      8      13.8527      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6428      2.00000
      2       0.6176      2.00000
      3       4.9694      2.00000
      4       4.9694      2.00000
      5       7.7475      0.00000
      6       9.4447      0.00000
      7       9.4447      0.00000
      8      13.8527      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1132      2.00000
      2       0.9645      2.00000
      3       3.5340      2.00000
      4       3.5340      2.00000
      5       6.6650      0.00000
      6       7.9230      0.00000
      7      13.2483      0.00000
      8      13.2483      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1132      2.00000
      2       0.9645      2.00000
      3       3.5340      2.00000
      4       3.5340      2.00000
      5       6.6650      0.00000
      6       7.9230      0.00000
      7      13.2483      0.00000
      8      13.2483      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1132      2.00000
      2       0.9645      2.00000
      3       3.5340      2.00000
      4       3.5340      2.00000
      5       6.6650      0.00000
      6       7.9230      0.00000
      7      13.2483      0.00000
      8      13.2483      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7406      2.00000
      2      -0.8091      2.00000
      3       1.5159      2.00000
      4       3.8441      2.00000
      5       7.5051      0.00000
      6      11.7664      0.00000
      7      12.4385      0.00000
      8      13.0722      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7406      2.00000
      2      -0.8091      2.00000
      3       1.5159      2.00000
      4       3.8441      2.00000
      5       7.5051      0.00000
      6      11.7664      0.00000
      7      12.4385      0.00000
      8      13.0722      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7406      2.00000
      2      -0.8091      2.00000
      3       1.5159      2.00000
      4       3.8441      2.00000
      5       7.5051      0.00000
      6      11.7664      0.00000
      7      12.4385      0.00000
      8      13.0722      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7406      2.00000
      2      -0.8091      2.00000
      3       1.5159      2.00000
      4       3.8441      2.00000
      5       7.5051      0.00000
      6      11.7664      0.00000
      7      12.4385      0.00000
      8      13.0722      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7406      2.00000
      2      -0.8091      2.00000
      3       1.5159      2.00000
      4       3.8441      2.00000
      5       7.5051      0.00000
      6      11.7664      0.00000
      7      12.4385      0.00000
      8      13.0722      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7406      2.00000
      2      -0.8091      2.00000
      3       1.5159      2.00000
      4       3.8441      2.00000
      5       7.5051      0.00000
      6      11.7664      0.00000
      7      12.4385      0.00000
      8      13.0722      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.861  -2.239  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.239   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.086  -0.000   0.000  -0.690   0.000  -0.000
 -0.000   0.000  -0.000   3.086   0.000   0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.086  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690   0.000  -0.000   0.165  -0.000   0.000
  0.000  -0.000   0.000  -0.690  -0.000  -0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37850     3.37850     3.37850
  Ewald     -76.29611   -76.29610   -76.29611    -0.00000    -0.00000    -0.00000
  Hartree     5.22455     5.22455     5.22455    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52965   -25.52965   -25.52965    -0.00000    -0.00000    -0.00000
  Local     -29.62208   -29.62211   -29.62211     0.00002     0.00001     0.00001
  n-local    77.20292    77.20292    77.20292    -0.00000    -0.00000    -0.00000
  augment   -11.31768   -11.31767   -11.31767    -0.00001    -0.00000    -0.00001
  Kinetic    58.05919    58.05919    58.05919    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.09964     1.09964     1.09964    -0.00000    -0.00000    -0.00000
  in kB      44.20511    44.20513    44.20510    -0.00001    -0.00001    -0.00001
  external pressure =       44.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.86
      direct lattice vectors                 reciprocal lattice vectors
     3.834143151  0.000000000  0.000000000     0.260814466 -0.150581318 -0.106477068
     1.917071731  3.320465296  0.000000000    -0.000000000  0.301162611 -0.106477068
     1.917071732  1.106821826  3.130564705    -0.000000000  0.000000000  0.319431187

  length of vectors
     3.834143151  3.834143165  3.834143183     0.319431190  0.319431189  0.319431187


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.562E-05 -.352E-05 -.114E-05   0.402E-05 0.268E-05 0.686E-06   0.212E-05 0.150E-05 0.476E-06   -.373E-07 -.149E-07 0.514E-08
   0.563E-05 0.356E-05 0.115E-05   -.402E-05 -.268E-05 -.686E-06   -.212E-05 -.153E-05 -.477E-06   0.362E-07 0.848E-08 -.538E-08
 -----------------------------------------------------------------------------------------------
   0.664E-08 0.417E-07 0.164E-08   0.179E-15 -.104E-16 0.192E-15   -.406E-08 -.258E-07 -.768E-09   -.101E-08 -.645E-08 -.240E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000      0.00000         0.000000      0.000001      0.000000
      1.91707      1.10682      0.78264        -0.000000     -0.000001     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22139060 eV

  energy  without entropy=      -10.22139060  energy(sigma->0) =      -10.22139060
 d Force =-0.7103240E-14[-0.760E-14,-0.661E-14]  d Energy =-0.7426091E-04 0.743E-04
 d Force =-0.4610951E-13[-0.456E-13,-0.466E-13]  d Ewald  = 0.5159357E-02-0.516E-02
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.121832549552324       2.000000000000000E-016  0.000000000000000E+000
 -6.091643072867425E-002 -0.105510008917100       1.000000000000000E-016
 -6.091643108246347E-002 -3.517006398938127E-002 -9.947579164010145E-002
 NEBCELL: dcell_next:
  0.125654823862967       1.000000000000000E-016  0.000000000000000E+000
  6.282725597897154E-002  0.108820343576428       1.000000000000000E-016
  6.282725562518232E-002  3.627338684179482E-002  0.102596802576267     
 NEBCELL: havg_prev:
   3.77322687600554       6.999999999999999E-016  3.000000000000000E-016
   1.88661351597902        3.26771029186147       5.000000000000000E-017
   1.88661351615592        1.08923679446233        3.08082680906559     
 NEBCELL: havg_next:
   3.89697056271318       6.500000000000000E-016  3.000000000000000E-016
   1.94848535933285        3.37487546810824       5.000000000000000E-017
   1.94848535950974        1.12495851987792        3.18186310617377     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03230      0.00000      0.00000
     -0.00000     -0.03230      0.00000
     -0.00000     -0.00000     -0.03230
 NEBCELL: average strain next image
      0.03225      0.00000     -0.00000
     -0.00000      0.03225      0.00000
     -0.00000     -0.00000      0.03225
 NEBCELL: distance previous image
     -0.12402      0.00000      0.00000
     -0.00000     -0.12402      0.00000
     -0.00000     -0.00000     -0.12402
     -0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
 NEBCELL: distance next image
      0.12385      0.00000     -0.00000
     -0.00000      0.12385      0.00000
     -0.00000     -0.00000      0.12385
     -0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003295    0.234483
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
     -0.00085      0.00000      0.00000
     -0.00000     -0.00085      0.00000
     -0.00000     -0.00000     -0.00085
     -0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
 NEBCELL: force vector
     -0.00085      0.00000      0.00000
     -0.00000     -0.00085      0.00000
     -0.00000     -0.00000     -0.00085
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
     -0.00085      0.00000      0.00000
     -0.00000     -0.00085      0.00000
     -0.00000     -0.00000     -0.00085

 NEB: Tangent
 ----------------------------------------------
      0.52827     -0.36522      0.29588
     -0.52827      0.36522     -0.29588

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000001    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.001479    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214813    0.214517  179.999869
 NEBCELL: projections on tangent (spring, REAL)    -0.001479    0.495994

 stress matrix after NEB project (eV)
     -0.00085      0.00000      0.00000
     -0.00000     -0.00085      0.00000
     -0.00000     -0.00000     -0.00085
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000001    0.000001
  Stress total and by dimension    0.001479    0.000854
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05744
 OPT: FIRE, alpha         0.09321


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0023: real time      0.0023
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3668: real time      0.3683


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0414: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1008: real time      0.1008

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.8424178E-04  (-0.9956881E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456967 magnetization 

 Broyden mixing:
  rms(total) = 0.97671E-04    rms(broyden)= 0.97669E-04
  rms(prec ) = 0.26385E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37876357
  Ewald energy   TEWEN  =      -228.89406228
  -Hartree energ DENC   =       -15.67425914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84311204
  PAW double counting   =       915.09618955     -880.15979675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74347829
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22130634 eV

  energy without entropy =      -10.22130634  energy(sigma->0) =      -10.22130634


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0366: real time      0.0366
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0927: real time      0.0927

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1538626E-07  (-0.1393083E-08)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4456967 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37876357
  Ewald energy   TEWEN  =      -228.89406228
  -Hartree energ DENC   =       -15.67370689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84312559
  PAW double counting   =       915.16574643     -880.22937937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74296531
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22130635 eV

  energy without entropy =      -10.22130635  energy(sigma->0) =      -10.22130635


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0209       2 -83.0209
 
 
 
 E-fermi :   6.2501     XC(G=0):  -9.3602     alpha+bet :-12.0366

 val. band max:        5.9831873122   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6657165091   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6825291969
 Fermi energy:         6.2501045736

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0283      2.00000
      2       5.9832      2.00000
      3       5.9832      2.00000
      4       5.9832      2.00000
      5       8.5060      0.00000
      6       8.5060      0.00000
      7       8.5060      0.00000
      8       9.4197      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6425      2.00000
      2       0.6182      2.00000
      3       4.9701      2.00000
      4       4.9701      2.00000
      5       7.7485      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8538      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6425      2.00000
      2       0.6182      2.00000
      3       4.9701      2.00000
      4       4.9701      2.00000
      5       7.7485      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8538      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6425      2.00000
      2       0.6182      2.00000
      3       4.9701      2.00000
      4       4.9701      2.00000
      5       7.7485      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8538      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6425      2.00000
      2       0.6182      2.00000
      3       4.9701      2.00000
      4       4.9701      2.00000
      5       7.7485      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8538      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1128      2.00000
      2       0.9652      2.00000
      3       3.5346      2.00000
      4       3.5346      2.00000
      5       6.6657      0.00000
      6       7.9237      0.00000
      7      13.2494      0.00000
      8      13.2494      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1128      2.00000
      2       0.9652      2.00000
      3       3.5346      2.00000
      4       3.5346      2.00000
      5       6.6657      0.00000
      6       7.9237      0.00000
      7      13.2494      0.00000
      8      13.2494      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1128      2.00000
      2       0.9652      2.00000
      3       3.5346      2.00000
      4       3.5346      2.00000
      5       6.6657      0.00000
      6       7.9237      0.00000
      7      13.2494      0.00000
      8      13.2494      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7401      2.00000
      2      -0.8085      2.00000
      3       1.5164      2.00000
      4       3.8448      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4396      0.00000
      8      13.0734      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7401      2.00000
      2      -0.8085      2.00000
      3       1.5164      2.00000
      4       3.8448      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4396      0.00000
      8      13.0734      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7401      2.00000
      2      -0.8085      2.00000
      3       1.5164      2.00000
      4       3.8448      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4396      0.00000
      8      13.0734      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7401      2.00000
      2      -0.8085      2.00000
      3       1.5164      2.00000
      4       3.8448      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4396      0.00000
      8      13.0734      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7401      2.00000
      2      -0.8085      2.00000
      3       1.5164      2.00000
      4       3.8448      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4396      0.00000
      8      13.0734      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7401      2.00000
      2      -0.8085      2.00000
      3       1.5164      2.00000
      4       3.8448      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4396      0.00000
      8      13.0734      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.862  -2.240  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.240   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.087   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.087   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.087  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0033: real time      0.0033
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37876     3.37876     3.37876
  Ewald     -76.29806   -76.29805   -76.29805    -0.00000    -0.00000    -0.00000
  Hartree     5.22424     5.22424     5.22424    -0.00000    -0.00000    -0.00000
  E(xc)     -25.53012   -25.53012   -25.53012    -0.00000    -0.00000    -0.00000
  Local     -29.62105   -29.62107   -29.62107     0.00002     0.00001     0.00001
  n-local    77.20441    77.20441    77.20441    -0.00000    -0.00000    -0.00000
  augment   -11.31770   -11.31769   -11.31768    -0.00001    -0.00000    -0.00001
  Kinetic    58.06102    58.06102    58.06102    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10151     1.10151     1.10151    -0.00000    -0.00000    -0.00000
  in kB      44.28342    44.28344    44.28341    -0.00001    -0.00001    -0.00000
  external pressure =       44.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.85
      direct lattice vectors                 reciprocal lattice vectors
     3.834045267  0.000000000  0.000000000     0.260821125 -0.150585161 -0.106479786
     1.917022772  3.320380533  0.000000000    -0.000000000  0.301170300 -0.106479786
     1.917022772  1.106793565  3.130484785    -0.000000000  0.000000000  0.319439342

  length of vectors
     3.834045267  3.834045278  3.834045291     0.319439344  0.319439343  0.319439342


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.502E-05 -.325E-05 -.119E-05   0.359E-05 0.248E-05 0.736E-06   0.194E-05 0.144E-05 0.481E-06   -.524E-07 -.226E-07 0.401E-08
   0.501E-05 0.322E-05 0.119E-05   -.359E-05 -.248E-05 -.736E-06   -.193E-05 -.141E-05 -.481E-06   0.532E-07 0.278E-07 -.399E-08
 -----------------------------------------------------------------------------------------------
   -.538E-08 -.326E-07 -.113E-10   0.414E-15 0.629E-16 -.151E-15   0.415E-08 0.247E-07 0.173E-09   0.825E-09 0.511E-08 0.224E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000      0.00000         0.000000      0.000001      0.000000
      1.91702      1.10679      0.78262        -0.000000     -0.000001     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22130635 eV

  energy  without entropy=      -10.22130635  energy(sigma->0) =      -10.22130635
 d Force =-0.2494593E-14[-0.246E-14,-0.253E-14]  d Energy =-0.8424196E-04 0.842E-04
 d Force =-0.1640187E-13[-0.155E-13,-0.173E-13]  d Ewald  = 0.5843354E-02-0.584E-02
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.121734665892684       2.000000000000000E-016  0.000000000000000E+000
 -6.086747127838676E-002 -0.105425246022687       1.000000000000000E-016
 -6.086747162675388E-002 -3.514180218208152E-002 -9.939587136487571E-002
 NEBCELL: dcell_next:
  0.125752707522608       1.000000000000000E-016  0.000000000000000E+000
  6.287621542925903E-002  0.108905106470841       1.000000000000000E-016
  6.287621508089192E-002  3.630164864909458E-002  0.102676722851493     
 NEBCELL: havg_prev:
   3.77317793417572       6.999999999999999E-016  3.000000000000000E-016
   1.88658903625388        3.26766791041427       5.000000000000000E-017
   1.88658903642806        1.08922266355868        3.08078684892797     
 NEBCELL: havg_next:
   3.89692162088336       6.500000000000000E-016  3.000000000000000E-016
   1.94846087960770        3.37483308666103       5.000000000000000E-017
   1.94846087978189        1.12494438897427        3.18182314603616     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03227      0.00000      0.00000
     -0.00000     -0.03227      0.00000
     -0.00000     -0.00000     -0.03227
 NEBCELL: average strain next image
      0.03228      0.00000     -0.00000
     -0.00000      0.03228      0.00000
     -0.00000     -0.00000      0.03228
 NEBCELL: distance previous image
     -0.12392      0.00000      0.00000
     -0.00000     -0.12392      0.00000
     -0.00000     -0.00000     -0.12392
     -0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
 NEBCELL: distance next image
      0.12395      0.00000     -0.00000
     -0.00000      0.12395      0.00000
     -0.00000     -0.00000      0.12395
     -0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003211    0.234399
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.00013     -0.00000     -0.00000
      0.00000      0.00013     -0.00000
      0.00000      0.00000      0.00013
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000
 NEBCELL: force vector
      0.00013      0.00000      0.00000
     -0.00000      0.00013      0.00000
     -0.00000     -0.00000      0.00013
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.00013      0.00000      0.00000
     -0.00000      0.00013      0.00000
     -0.00000     -0.00000      0.00013

 NEB: Tangent
 ----------------------------------------------
      0.47043     -0.42321      0.31558
     -0.47043      0.42321     -0.31558

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000001    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.000220    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214643    0.214687  179.999884
 NEBCELL: projections on tangent (spring, REAL)     0.000220    0.496835

 stress matrix after NEB project (eV)
      0.00013      0.00000      0.00000
     -0.00000      0.00013      0.00000
     -0.00000     -0.00000      0.00013
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000001    0.000001
  Stress total and by dimension    0.000220    0.000127
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02872
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0010
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0024: real time      0.0024
     LOOP+:  cpu time      0.3663: real time      0.3677


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0413: real time      0.0413
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0027: real time      0.0027
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1008: real time      0.1008

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1596497E-06  (-0.2054452E-08)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Broyden mixing:
  rms(total) = 0.24860E-04    rms(broyden)= 0.24860E-04
  rms(prec ) = 0.27117E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37876330
  Ewald energy   TEWEN  =      -228.89405603
  -Hartree energ DENC   =       -15.67296402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84313687
  PAW double counting   =       915.25806202     -880.32174081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74227346
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22130650 eV

  energy without entropy =      -10.22130650  energy(sigma->0) =      -10.22130650


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0377: real time      0.0377
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0936: real time      0.0937

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.8402139E-08  (-0.2347433E-10)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37876330
  Ewald energy   TEWEN  =      -228.89405603
  -Hartree energ DENC   =       -15.67296692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84313373
  PAW double counting   =       915.24024318     -880.30392842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74227966
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22130651 eV

  energy without entropy =      -10.22130651  energy(sigma->0) =      -10.22130651


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0212       2 -83.0212
 
 
 
 E-fermi :   6.2500     XC(G=0):  -9.3603     alpha+bet :-12.0366

 val. band max:        5.9830823310   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6656705407   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6825882096
 Fermi energy:         6.2500471570

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0284      2.00000
      2       5.9831      2.00000
      3       5.9831      2.00000
      4       5.9831      2.00000
      5       8.5059      0.00000
      6       8.5059      0.00000
      7       8.5059      0.00000
      8       9.4196      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7485      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6657      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6657      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6657      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.861  -2.240  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.240   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.087   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.087   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.087  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0008: real time      0.0009
    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     3.37876     3.37876     3.37876
  Ewald     -76.29806   -76.29805   -76.29805    -0.00000    -0.00000    -0.00000
  Hartree     5.22432     5.22432     5.22432    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52999   -25.52999   -25.52999    -0.00000    -0.00000    -0.00000
  Local     -29.62132   -29.62134   -29.62134     0.00002     0.00001     0.00001
  n-local    77.20500    77.20500    77.20500    -0.00000    -0.00000    -0.00000
  augment   -11.31785   -11.31784   -11.31784    -0.00001    -0.00000    -0.00001
  Kinetic    58.06127    58.06127    58.06127    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10214     1.10214     1.10214     0.00000    -0.00000     0.00000
  in kB      44.30869    44.30870    44.30868     0.00000    -0.00000     0.00000
  external pressure =       44.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.85
      direct lattice vectors                 reciprocal lattice vectors
     3.834045372  0.000000000  0.000000000     0.260821118 -0.150585157 -0.106479783
     1.917022824  3.320380624  0.000000000    -0.000000000  0.301170291 -0.106479783
     1.917022824  1.106793595  3.130484870    -0.000000000  0.000000000  0.319439333

  length of vectors
     3.834045372  3.834045383  3.834045395     0.319439336  0.319439335  0.319439333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.512E-05 -.326E-05 -.119E-05   0.356E-05 0.244E-05 0.735E-06   0.199E-05 0.144E-05 0.480E-06   0.443E-08 0.128E-08 -.277E-11
   0.512E-05 0.327E-05 0.119E-05   -.356E-05 -.244E-05 -.735E-06   -.199E-05 -.144E-05 -.480E-06   -.470E-08 -.287E-08 0.353E-10
 -----------------------------------------------------------------------------------------------
   0.652E-09 0.365E-08 -.128E-09   -.198E-15 0.648E-16 0.136E-15   -.591E-09 -.417E-08 0.301E-09   -.262E-09 -.158E-08 0.325E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000      0.00000         0.000000      0.000001      0.000000
      1.91702      1.10679      0.78262        -0.000000     -0.000001     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22130651 eV

  energy  without entropy=      -10.22130651  energy(sigma->0) =      -10.22130651
 d Force = 0.9997000E-15[ 0.984E-15, 0.102E-14]  d Energy = 0.1526656E-06-0.153E-06
 d Force = 0.5243792E-14[ 0.522E-14, 0.527E-14]  d Ewald  =-0.6250928E-05 0.625E-05
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.121734770493686       2.000000000000000E-016  0.000000000000000E+000
 -6.086752329059353E-002 -0.105425336801686       1.000000000000000E-016
 -6.086752363718806E-002 -3.514183229732137E-002 -9.939595684497604E-002
 NEBCELL: dcell_next:
  0.125752602921605       1.000000000000000E-016  0.000000000000000E+000
  6.287616341705227E-002  0.108905015691842       1.000000000000000E-016
  6.287616307045774E-002  3.630161853385472E-002  0.102676637371393     
 NEBCELL: havg_prev:
   3.77317798647622       6.999999999999999E-016  3.000000000000000E-016
   1.88658906225998        3.26766795580376       5.000000000000000E-017
   1.88658906243328        1.08922267861630        3.08078689166802     
 NEBCELL: havg_next:
   3.89692167318386       6.500000000000000E-016  3.000000000000000E-016
   1.94846090561381        3.37483313205053       5.000000000000000E-017
   1.94846090578710        1.12494440403189        3.18182318877621     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03227      0.00000      0.00000
     -0.00000     -0.03227      0.00000
     -0.00000     -0.00000     -0.03227
 NEBCELL: average strain next image
      0.03228      0.00000     -0.00000
     -0.00000      0.03228      0.00000
     -0.00000     -0.00000      0.03228
 NEBCELL: distance previous image
     -0.12392      0.00000      0.00000
     -0.00000     -0.12392      0.00000
     -0.00000     -0.00000     -0.12392
     -0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
 NEBCELL: distance next image
      0.12395      0.00000     -0.00000
     -0.00000      0.12395      0.00000
     -0.00000     -0.00000      0.12395
     -0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003211    0.234399
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.00013     -0.00000     -0.00000
      0.00000      0.00013     -0.00000
      0.00000      0.00000      0.00013
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000
 NEBCELL: force vector
      0.00013      0.00000      0.00000
     -0.00000      0.00013      0.00000
     -0.00000     -0.00000      0.00013
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.00013      0.00000      0.00000
     -0.00000      0.00013      0.00000
     -0.00000     -0.00000      0.00013

 NEB: Tangent
 ----------------------------------------------
      0.49129     -0.39708      0.31774
     -0.49129      0.39708     -0.31774

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000001    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.000218    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214643    0.214687  179.999884
 NEBCELL: projections on tangent (spring, REAL)     0.000218    0.497118

 stress matrix after NEB project (eV)
      0.00013      0.00000      0.00000
     -0.00000      0.00013      0.00000
     -0.00000     -0.00000      0.00013
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000001    0.000001
  Stress total and by dimension    0.000218    0.000126
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02872
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3673: real time      0.3687


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0146
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0412: real time      0.0412
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1007: real time      0.1007

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.2032140E-06  (-0.9880475E-11)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Broyden mixing:
  rms(total) = 0.39485E-05    rms(broyden)= 0.39485E-05
  rms(prec ) = 0.42185E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37876275
  Ewald energy   TEWEN  =      -228.89404358
  -Hartree energ DENC   =       -15.67296677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84312898
  PAW double counting   =       915.19987995     -880.26357713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74227460
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22130670 eV

  energy without entropy =      -10.22130670  energy(sigma->0) =      -10.22130670


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0525: real time      0.0525
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1085: real time      0.1085

 eigenvalue-minimisations  :   328
 total energy-change (2. order) : 0.1580588E-08  (-0.2855329E-13)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37876275
  Ewald energy   TEWEN  =      -228.89404358
  -Hartree energ DENC   =       -15.67296471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84312967
  PAW double counting   =       915.20272328     -880.26641925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74227202
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22130670 eV

  energy without entropy =      -10.22130670  energy(sigma->0) =      -10.22130670


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0212       2 -83.0212
 
 
 
 E-fermi :   6.2500     XC(G=0):  -9.3603     alpha+bet :-12.0366

 val. band max:        5.9830811440   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6656656547   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6825845107
 Fermi energy:         6.2500407543

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0284      2.00000
      2       5.9831      2.00000
      3       5.9831      2.00000
      4       5.9831      2.00000
      5       8.5059      0.00000
      6       8.5059      0.00000
      7       8.5059      0.00000
      8       9.4196      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6657      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6657      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6657      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.861  -2.240  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.240   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.087   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.087   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.087  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37876     3.37876     3.37876
  Ewald     -76.29805   -76.29805   -76.29805    -0.00000    -0.00000    -0.00000
  Hartree     5.22432     5.22432     5.22432    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52998   -25.52998   -25.52998    -0.00000    -0.00000    -0.00000
  Local     -29.62132   -29.62134   -29.62134     0.00002     0.00001     0.00001
  n-local    77.20500    77.20500    77.20500    -0.00000    -0.00000    -0.00000
  augment   -11.31786   -11.31784   -11.31784    -0.00001    -0.00000    -0.00001
  Kinetic    58.06126    58.06126    58.06126    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10213     1.10213     1.10213     0.00000    -0.00000     0.00000
  in kB      44.30860    44.30861    44.30859     0.00000    -0.00000     0.00000
  external pressure =       44.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.85
      direct lattice vectors                 reciprocal lattice vectors
     3.834045580  0.000000000  0.000000000     0.260821104 -0.150585148 -0.106479777
     1.917022928  3.320380805  0.000000000    -0.000000000  0.301170275 -0.106479777
     1.917022928  1.106793655  3.130485040    -0.000000000  0.000000000  0.319439316

  length of vectors
     3.834045580  3.834045591  3.834045603     0.319439318  0.319439317  0.319439316


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.506E-05 -.320E-05 -.118E-05   0.351E-05 0.238E-05 0.735E-06   0.197E-05 0.141E-05 0.470E-06   -.179E-08 -.122E-08 -.518E-09
   0.506E-05 0.320E-05 0.118E-05   -.351E-05 -.238E-05 -.735E-06   -.197E-05 -.140E-05 -.470E-06   0.191E-08 0.196E-08 0.528E-09
 -----------------------------------------------------------------------------------------------
   -.573E-09 -.352E-08 -.542E-10   0.340E-15 -.597E-16 0.133E-15   0.624E-09 0.265E-08 -.711E-10   0.120E-09 0.736E-09 0.103E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000      0.00000         0.000000      0.000001      0.000000
      1.91702      1.10679      0.78262        -0.000000     -0.000001     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22130670 eV

  energy  without entropy=      -10.22130670  energy(sigma->0) =      -10.22130670
 d Force = 0.1878042E-14[ 0.182E-14, 0.193E-14]  d Energy = 0.1932312E-06-0.193E-06
 d Force = 0.1015219E-13[ 0.101E-13, 0.103E-13]  d Ewald  =-0.1245018E-04 0.125E-04
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.121734978844301       2.000000000000000E-016  0.000000000000000E+000
 -6.086762692623271E-002 -0.105425517599703       1.000000000000000E-016
 -6.086762726991068E-002 -3.514189230198683E-002 -9.939612709661727E-002
 NEBCELL: dcell_next:
  0.125752394570990       1.000000000000000E-016  0.000000000000000E+000
  6.287605978141309E-002  0.108904834893825       1.000000000000000E-016
  6.287605943773511E-002  3.630155852918926E-002  0.102676467119752     
 NEBCELL: havg_prev:
   3.77317809065153       6.999999999999999E-016  3.000000000000000E-016
   1.88658911407780        3.26766804620277       5.000000000000000E-017
   1.88658911424964        1.08922270861863        3.08078697679384     
 NEBCELL: havg_next:
   3.89692177735917       6.500000000000000E-016  3.000000000000000E-016
   1.94846095743163        3.37483322244954       5.000000000000000E-017
   1.94846095760347        1.12494443403422        3.18182327390203     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03227      0.00000      0.00000
     -0.00000     -0.03227      0.00000
     -0.00000     -0.00000     -0.03227
 NEBCELL: average strain next image
      0.03228      0.00000     -0.00000
     -0.00000      0.03228      0.00000
     -0.00000     -0.00000      0.03228
 NEBCELL: distance previous image
     -0.12392      0.00000      0.00000
     -0.00000     -0.12392      0.00000
     -0.00000     -0.00000     -0.12392
     -0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
 NEBCELL: distance next image
      0.12395      0.00000     -0.00000
     -0.00000      0.12395      0.00000
     -0.00000     -0.00000      0.12395
     -0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003211    0.234400
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.00012     -0.00000     -0.00000
      0.00000      0.00012     -0.00000
      0.00000      0.00000      0.00012
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000
 NEBCELL: force vector
      0.00012      0.00000      0.00000
     -0.00000      0.00012      0.00000
     -0.00000     -0.00000      0.00012
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.00012      0.00000      0.00000
     -0.00000      0.00012      0.00000
     -0.00000     -0.00000      0.00012

 NEB: Tangent
 ----------------------------------------------
      0.52940     -0.34271      0.31982
     -0.52940      0.34271     -0.31982

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000001    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.000215    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214643    0.214686  179.999884
 NEBCELL: projections on tangent (spring, REAL)     0.000215    0.497117

 stress matrix after NEB project (eV)
      0.00012      0.00000      0.00000
     -0.00000      0.00012      0.00000
     -0.00000     -0.00000      0.00012
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000001    0.000001
  Stress total and by dimension    0.000215    0.000124
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02872
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3819: real time      0.3834


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0469: real time      0.0469
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1063: real time      0.1063

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.2641319E-06  (-0.1611287E-11)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Broyden mixing:
  rms(total) = 0.28802E-06    rms(broyden)= 0.28802E-06
  rms(prec ) = 0.90951E-06
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37876192
  Ewald energy   TEWEN  =      -228.89402503
  -Hartree energ DENC   =       -15.67296077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84313186
  PAW double counting   =       915.20656586     -880.27026014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74225059
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22130697 eV

  energy without entropy =      -10.22130697  energy(sigma->0) =      -10.22130697


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0148: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0664: real time      0.0664
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1225: real time      0.1226

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.1106173E-09  (-0.5495193E-13)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37876192
  Ewald energy   TEWEN  =      -228.89402503
  -Hartree energ DENC   =       -15.67296264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84313183
  PAW double counting   =       915.20641867     -880.27011287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74225235
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22130696 eV

  energy without entropy =      -10.22130696  energy(sigma->0) =      -10.22130696


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0212       2 -83.0212
 
 
 
 E-fermi :   6.2500     XC(G=0):  -9.3603     alpha+bet :-12.0366

 val. band max:        5.9830778450   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6656631767   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6825853317
 Fermi energy:         6.2500378781

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0284      2.00000
      2       5.9831      2.00000
      3       5.9831      2.00000
      4       5.9831      2.00000
      5       8.5059      0.00000
      6       8.5059      0.00000
      7       8.5059      0.00000
      8       9.4196      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6657      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6657      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6657      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.861  -2.240  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.240   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.087   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.087   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.087  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0382: real time      0.0382
    FORCOR:  cpu time      0.0151: real time      0.0151
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37876     3.37876     3.37876
  Ewald     -76.29805   -76.29804   -76.29804    -0.00000    -0.00000    -0.00000
  Hartree     5.22432     5.22432     5.22432    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52998   -25.52998   -25.52998    -0.00000    -0.00000    -0.00000
  Local     -29.62133   -29.62135   -29.62135     0.00002     0.00001     0.00001
  n-local    77.20500    77.20500    77.20500    -0.00000    -0.00000    -0.00000
  augment   -11.31786   -11.31784   -11.31784    -0.00001    -0.00000    -0.00001
  Kinetic    58.06126    58.06126    58.06126    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10213     1.10213     1.10213     0.00000    -0.00000     0.00000
  in kB      44.30847    44.30847    44.30845     0.00000    -0.00000     0.00000
  external pressure =       44.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.85
      direct lattice vectors                 reciprocal lattice vectors
     3.834045890  0.000000000  0.000000000     0.260821083 -0.150585136 -0.106479768
     1.917023082  3.320381074  0.000000000    -0.000000000  0.301170251 -0.106479768
     1.917023082  1.106793744  3.130485294    -0.000000000  0.000000000  0.319439290

  length of vectors
     3.834045890  3.834045902  3.834045913     0.319439292  0.319439291  0.319439290


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.497E-05 -.310E-05 -.119E-05   0.344E-05 0.229E-05 0.735E-06   0.192E-05 0.134E-05 0.476E-06   -.286E-08 -.329E-08 0.413E-09
   0.497E-05 0.310E-05 0.119E-05   -.344E-05 -.229E-05 -.735E-06   -.192E-05 -.134E-05 -.476E-06   0.276E-08 0.275E-08 -.448E-09
 -----------------------------------------------------------------------------------------------
   0.568E-09 0.264E-08 0.121E-09   -.304E-15 0.264E-16 -.793E-16   -.121E-09 -.174E-08 -.149E-09   -.105E-09 -.542E-09 -.347E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000      0.00000         0.000000      0.000001      0.000000
      1.91702      1.10679      0.78262        -0.000000     -0.000001     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22130696 eV

  energy  without entropy=      -10.22130696  energy(sigma->0) =      -10.22130696
 d Force = 0.2551667E-14[ 0.244E-14, 0.266E-14]  d Energy = 0.2656019E-06-0.266E-06
 d Force = 0.1445664E-13[ 0.142E-13, 0.147E-13]  d Ewald  =-0.1854670E-04 0.185E-04
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.121735289227104       2.000000000000000E-016  0.000000000000000E+000
 -6.086778133070059E-002 -0.105425786922824       1.000000000000000E-016
 -6.086778166952156E-002 -3.514198170281713E-002 -9.939638071540413E-002
 NEBCELL: dcell_next:
  0.125752084188188       1.000000000000000E-016  0.000000000000000E+000
  6.287590537694521E-002  0.108904565570705       1.000000000000000E-016
  6.287590503812424E-002  3.630146912835897E-002  0.102676213500965     
 NEBCELL: havg_prev:
   3.77317824584293       6.999999999999999E-016  3.000000000000000E-016
   1.88658919128004        3.26766818086433       5.000000000000000E-017
   1.88658919144945        1.08922275331905        3.08078710360324     
 NEBCELL: havg_next:
   3.89692193255057       6.500000000000000E-016  3.000000000000000E-016
   1.94846103463386        3.37483335711110       5.000000000000000E-017
   1.94846103480327        1.12494447873464        3.18182340071142     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03227      0.00000      0.00000
     -0.00000     -0.03227      0.00000
     -0.00000     -0.00000     -0.03227
 NEBCELL: average strain next image
      0.03228      0.00000     -0.00000
     -0.00000      0.03228      0.00000
     -0.00000     -0.00000      0.03228
 NEBCELL: distance previous image
     -0.12392      0.00000      0.00000
     -0.00000     -0.12392      0.00000
     -0.00000     -0.00000     -0.12392
     -0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
 NEBCELL: distance next image
      0.12395      0.00000     -0.00000
     -0.00000      0.12395      0.00000
     -0.00000     -0.00000      0.12395
     -0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003211    0.234400
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.00012     -0.00000     -0.00000
      0.00000      0.00012     -0.00000
      0.00000      0.00000      0.00012
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000
 NEBCELL: force vector
      0.00012      0.00000      0.00000
     -0.00000      0.00012      0.00000
     -0.00000     -0.00000      0.00012
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.00012      0.00000      0.00000
     -0.00000      0.00012      0.00000
     -0.00000     -0.00000      0.00012

 NEB: Tangent
 ----------------------------------------------
      0.57626     -0.25858      0.31790
     -0.57626      0.25858     -0.31790

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000001    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.000209    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214644    0.214686  179.999885
 NEBCELL: projections on tangent (spring, REAL)     0.000209    0.497116

 stress matrix after NEB project (eV)
      0.00012      0.00000      0.00000
     -0.00000      0.00012      0.00000
     -0.00000     -0.00000      0.00012
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000001    0.000001
  Stress total and by dimension    0.000209    0.000121
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02872
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0023: real time      0.0023
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.4017: real time      0.4032


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0411: real time      0.0411
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1007: real time      0.1007

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.3534569E-06  (-0.1738198E-11)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Broyden mixing:
  rms(total) = 0.40376E-06    rms(broyden)= 0.40376E-06
  rms(prec ) = 0.10997E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37876084
  Ewald energy   TEWEN  =      -228.89400054
  -Hartree energ DENC   =       -15.67296347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84313340
  PAW double counting   =       915.20623985     -880.26993390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74223085
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22130732 eV

  energy without entropy =      -10.22130732  energy(sigma->0) =      -10.22130732


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0667: real time      0.0667
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1226: real time      0.1226

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.1496119E-09  (-0.9029814E-14)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37876084
  Ewald energy   TEWEN  =      -228.89400054
  -Hartree energ DENC   =       -15.67296577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84313335
  PAW double counting   =       915.20595483     -880.26964877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74223298
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22130732 eV

  energy without entropy =      -10.22130732  energy(sigma->0) =      -10.22130732


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0212       2 -83.0212
 
 
 
 E-fermi :   6.2500     XC(G=0):  -9.3603     alpha+bet :-12.0366

 val. band max:        5.9830744857   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6656603398   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6825858541
 Fermi energy:         6.2500346531

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0284      2.00000
      2       5.9831      2.00000
      3       5.9831      2.00000
      4       5.9831      2.00000
      5       8.5059      0.00000
      6       8.5059      0.00000
      7       8.5059      0.00000
      8       9.4196      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6657      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6657      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6657      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.861  -2.240  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.240   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.087   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.087   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.087  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37876     3.37876     3.37876
  Ewald     -76.29804   -76.29803   -76.29803    -0.00000    -0.00000    -0.00000
  Hartree     5.22432     5.22432     5.22432    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52998   -25.52998   -25.52998    -0.00000    -0.00000    -0.00000
  Local     -29.62133   -29.62135   -29.62135     0.00001     0.00001     0.00001
  n-local    77.20499    77.20499    77.20499    -0.00000    -0.00000    -0.00000
  augment   -11.31786   -11.31784   -11.31784    -0.00001    -0.00000    -0.00001
  Kinetic    58.06125    58.06125    58.06125    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10212     1.10212     1.10212     0.00000    -0.00000     0.00000
  in kB      44.30814    44.30814    44.30812     0.00000    -0.00000     0.00000
  external pressure =       44.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.85
      direct lattice vectors                 reciprocal lattice vectors
     3.834046300  0.000000000  0.000000000     0.260821055 -0.150585120 -0.106479757
     1.917023286  3.320381430  0.000000000    -0.000000000  0.301170218 -0.106479757
     1.917023286  1.106793862  3.130485629    -0.000000000  0.000000000  0.319439256

  length of vectors
     3.834046300  3.834046312  3.834046323     0.319439258  0.319439257  0.319439256


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.487E-05 -.296E-05 -.118E-05   0.334E-05 0.217E-05 0.735E-06   0.186E-05 0.127E-05 0.471E-06   -.457E-08 -.496E-08 -.161E-09
   0.487E-05 0.297E-05 0.118E-05   -.334E-05 -.217E-05 -.735E-06   -.186E-05 -.127E-05 -.472E-06   0.450E-08 0.461E-08 0.983E-10
 -----------------------------------------------------------------------------------------------
   0.404E-09 0.976E-09 0.103E-08   -.568E-15 0.263E-16 -.253E-15   -.289E-09 -.181E-09 -.517E-09   -.716E-10 -.347E-09 -.624E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000      0.00000         0.000000      0.000000      0.000000
      1.91702      1.10679      0.78262        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22130732 eV

  energy  without entropy=      -10.22130732  energy(sigma->0) =      -10.22130732
 d Force = 0.2961471E-14[ 0.278E-14, 0.314E-14]  d Energy = 0.3534179E-06-0.353E-06
 d Force = 0.1796602E-13[ 0.176E-13, 0.183E-13]  d Ewald  =-0.2449017E-04 0.245E-04
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.121735699083595       2.000000000000000E-016  0.000000000000000E+000
 -6.086798522892711E-002 -0.105426142544911       1.000000000000000E-016
 -6.086798556133943E-002 -3.514209976331140E-002 -9.939671561000996E-002
 NEBCELL: dcell_next:
  0.125751674331696       1.000000000000000E-016  0.000000000000000E+000
  6.287570147871868E-002  0.108904209948617       1.000000000000000E-016
  6.287570114630636E-002  3.630135106786470E-002  0.102675878606359     
 NEBCELL: havg_prev:
   3.77317845077117       6.999999999999999E-016  3.000000000000000E-016
   1.88658929322915        3.26766835867538       5.000000000000000E-017
   1.88658929339536        1.08922281234930        3.08078727105054     
 NEBCELL: havg_next:
   3.89692213747882       6.500000000000000E-016  3.000000000000000E-016
   1.94846113658297        3.37483353492214       5.000000000000000E-017
   1.94846113674918        1.12494453776489        3.18182356815873     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03227      0.00000      0.00000
     -0.00000     -0.03227      0.00000
     -0.00000     -0.00000     -0.03227
 NEBCELL: average strain next image
      0.03228      0.00000     -0.00000
     -0.00000      0.03228      0.00000
     -0.00000     -0.00000      0.03228
 NEBCELL: distance previous image
     -0.12393      0.00000      0.00000
     -0.00000     -0.12393      0.00000
     -0.00000     -0.00000     -0.12393
     -0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
 NEBCELL: distance next image
      0.12395      0.00000     -0.00000
     -0.00000      0.12395      0.00000
     -0.00000     -0.00000      0.12395
     -0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003212    0.234400
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.00012     -0.00000     -0.00000
      0.00000      0.00012     -0.00000
      0.00000      0.00000      0.00012
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000
 NEBCELL: force vector
      0.00012      0.00000      0.00000
     -0.00000      0.00012      0.00000
     -0.00000     -0.00000      0.00012
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.00012      0.00000      0.00000
     -0.00000      0.00012      0.00000
     -0.00000     -0.00000      0.00012

 NEB: Tangent
 ----------------------------------------------
      0.61899     -0.14916      0.30757
     -0.61899      0.14916     -0.30757

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000001    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.000202    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214645    0.214685  179.999886
 NEBCELL: projections on tangent (spring, REAL)     0.000202    0.497112

 stress matrix after NEB project (eV)
      0.00012      0.00000      0.00000
     -0.00000      0.00012      0.00000
     -0.00000     -0.00000      0.00012
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000001    0.000000
  Stress total and by dimension    0.000202    0.000117
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02872
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0024: real time      0.0024
     LOOP+:  cpu time      0.3961: real time      0.3975


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0412: real time      0.0412
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1008: real time      0.1008

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.4362860E-06  (-0.2718254E-11)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Broyden mixing:
  rms(total) = 0.50887E-06    rms(broyden)= 0.50887E-06
  rms(prec ) = 0.13645E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37875950
  Ewald energy   TEWEN  =      -228.89397031
  -Hartree energ DENC   =       -15.67296680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84313525
  PAW double counting   =       915.20557298     -880.26926673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74220639
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22130775 eV

  energy without entropy =      -10.22130775  energy(sigma->0) =      -10.22130775


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0693: real time      0.0693
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1254

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.1851959E-09  (-0.5360321E-13)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37875950
  Ewald energy   TEWEN  =      -228.89397031
  -Hartree energ DENC   =       -15.67296965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84313518
  PAW double counting   =       915.20520918     -880.26890280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74220905
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22130775 eV

  energy without entropy =      -10.22130775  energy(sigma->0) =      -10.22130775


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0212       2 -83.0212
 
 
 
 E-fermi :   6.2500     XC(G=0):  -9.3603     alpha+bet :-12.0366

 val. band max:        5.9830703331   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6656568527   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6825865196
 Fermi energy:         6.2500306953

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0284      2.00000
      2       5.9831      2.00000
      3       5.9831      2.00000
      4       5.9831      2.00000
      5       8.5059      0.00000
      6       8.5059      0.00000
      7       8.5059      0.00000
      8       9.4196      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6657      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6657      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6657      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.861  -2.240  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.240   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.087   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.087   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.087  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37876     3.37876     3.37876
  Ewald     -76.29803   -76.29802   -76.29802    -0.00000    -0.00000    -0.00000
  Hartree     5.22432     5.22433     5.22433    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52997   -25.52997   -25.52997    -0.00000    -0.00000    -0.00000
  Local     -29.62134   -29.62136   -29.62136     0.00001     0.00001     0.00001
  n-local    77.20498    77.20498    77.20498     0.00000    -0.00000     0.00000
  augment   -11.31786   -11.31784   -11.31784    -0.00001    -0.00000    -0.00001
  Kinetic    58.06124    58.06124    58.06124    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10211     1.10211     1.10211     0.00000    -0.00000     0.00000
  in kB      44.30774    44.30774    44.30773     0.00000    -0.00000     0.00000
  external pressure =       44.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.85
      direct lattice vectors                 reciprocal lattice vectors
     3.834046806  0.000000000  0.000000000     0.260821020 -0.150585100 -0.106479743
     1.917023538  3.320381869  0.000000000    -0.000000000  0.301170178 -0.106479743
     1.917023538  1.106794008  3.130486042    -0.000000000  0.000000000  0.319439214

  length of vectors
     3.834046806  3.834046818  3.834046828     0.319439216  0.319439215  0.319439214


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.473E-05 -.282E-05 -.119E-05   0.323E-05 0.203E-05 0.735E-06   0.179E-05 0.119E-05 0.478E-06   -.632E-08 -.492E-08 0.650E-09
   0.473E-05 0.283E-05 0.119E-05   -.323E-05 -.203E-05 -.735E-06   -.179E-05 -.119E-05 -.478E-06   0.626E-08 0.458E-08 -.634E-09
 -----------------------------------------------------------------------------------------------
   0.209E-09 0.120E-08 -.472E-09   0.481E-15 -.304E-16 0.160E-15   0.203E-09 -.136E-10 0.255E-09   -.555E-10 -.340E-09 0.154E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000      0.00000         0.000000      0.000000      0.000000
      1.91702      1.10679      0.78262        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22130775 eV

  energy  without entropy=      -10.22130775  energy(sigma->0) =      -10.22130775
 d Force = 0.3060465E-14[ 0.280E-14, 0.332E-14]  d Energy = 0.4362504E-06-0.436E-06
 d Force = 0.2051504E-13[ 0.200E-13, 0.210E-13]  d Ewald  =-0.3023155E-04 0.302E-04
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.121736205035141       2.000000000000000E-016  0.000000000000000E+000
 -6.086823693839105E-002 -0.105426581526224       1.000000000000000E-016
 -6.086823726286061E-002 -3.514224551264800E-002 -9.939712901879316E-002
 NEBCELL: dcell_next:
  0.125751168380151       1.000000000000000E-016  0.000000000000000E+000
  6.287544976925474E-002  0.108903770967304       1.000000000000000E-016
  6.287544944478518E-002  3.630120531852810E-002  0.102675465197576     
 NEBCELL: havg_prev:
   3.77317870374694       6.999999999999999E-016  3.000000000000000E-016
   1.88658941908388        3.26766857816603       5.000000000000000E-017
   1.88658941924612        1.08922288522397        3.08078747775493     
 NEBCELL: havg_next:
   3.89692239045459       6.500000000000000E-016  3.000000000000000E-016
   1.94846126243771        3.37483375441280       5.000000000000000E-017
   1.94846126259994        1.12494461063955        3.18182377486312     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03227      0.00000      0.00000
     -0.00000     -0.03227      0.00000
     -0.00000     -0.00000     -0.03227
 NEBCELL: average strain next image
      0.03228      0.00000     -0.00000
     -0.00000      0.03228      0.00000
     -0.00000     -0.00000      0.03228
 NEBCELL: distance previous image
     -0.12393      0.00000      0.00000
     -0.00000     -0.12393      0.00000
     -0.00000     -0.00000     -0.12393
     -0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
 NEBCELL: distance next image
      0.12395      0.00000     -0.00000
     -0.00000      0.12395      0.00000
     -0.00000     -0.00000      0.12395
     -0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003212    0.234401
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.00011     -0.00000     -0.00000
      0.00000      0.00011     -0.00000
      0.00000      0.00000      0.00011
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000
 NEBCELL: force vector
      0.00011      0.00000      0.00000
     -0.00000      0.00011      0.00000
     -0.00000     -0.00000      0.00011
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.00011      0.00000      0.00000
     -0.00000      0.00011      0.00000
     -0.00000     -0.00000      0.00011

 NEB: Tangent
 ----------------------------------------------
      0.64550     -0.02810      0.28729
     -0.64550      0.02810     -0.28729

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000001    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000     -0.00000      0.00000
     -0.00000      0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.000193    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214646    0.214684  179.999887
 NEBCELL: projections on tangent (spring, REAL)     0.000193    0.497108

 stress matrix after NEB project (eV)
      0.00011      0.00000      0.00000
     -0.00000      0.00011      0.00000
     -0.00000     -0.00000      0.00011
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000001    0.000000
  Stress total and by dimension    0.000193    0.000112
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02872
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0014
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3989: real time      0.4003


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0413: real time      0.0413
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1007: real time      0.1008

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.5155164E-06  (-0.3799627E-11)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Broyden mixing:
  rms(total) = 0.59831E-06    rms(broyden)= 0.59830E-06
  rms(prec ) = 0.16113E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37875792
  Ewald energy   TEWEN  =      -228.89393458
  -Hartree energ DENC   =       -15.67297105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84313743
  PAW double counting   =       915.20471714     -880.26841052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74217780
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22130827 eV

  energy without entropy =      -10.22130827  energy(sigma->0) =      -10.22130827


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0147
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0591: real time      0.0591
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1150: real time      0.1151

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.2207798E-09  (-0.1894781E-13)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37875792
  Ewald energy   TEWEN  =      -228.89393458
  -Hartree energ DENC   =       -15.67297442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84313734
  PAW double counting   =       915.20429051     -880.26798375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74218093
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22130827 eV

  energy without entropy =      -10.22130827  energy(sigma->0) =      -10.22130827


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0212       2 -83.0212
 
 
 
 E-fermi :   6.2500     XC(G=0):  -9.3603     alpha+bet :-12.0366

 val. band max:        5.9830654524   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6656527463   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6825872939
 Fermi energy:         6.2500260373

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0284      2.00000
      2       5.9831      2.00000
      3       5.9831      2.00000
      4       5.9831      2.00000
      5       8.5059      0.00000
      6       8.5059      0.00000
      7       8.5059      0.00000
      8       9.4196      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4455      0.00000
      7       9.4455      0.00000
      8      13.8537      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6657      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6657      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6657      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.861  -2.240  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.240   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.087   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.087   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.087  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0009: real time      0.0009
    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     3.37876     3.37876     3.37876
  Ewald     -76.29801   -76.29801   -76.29801    -0.00000    -0.00000    -0.00000
  Hartree     5.22433     5.22433     5.22433    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52997   -25.52997   -25.52997    -0.00000    -0.00000    -0.00000
  Local     -29.62134   -29.62136   -29.62136     0.00001     0.00001     0.00001
  n-local    77.20497    77.20497    77.20497     0.00000    -0.00000     0.00000
  augment   -11.31786   -11.31784   -11.31784    -0.00001    -0.00000    -0.00001
  Kinetic    58.06123    58.06123    58.06123    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10210     1.10210     1.10210     0.00000     0.00000     0.00000
  in kB      44.30727    44.30727    44.30725     0.00001     0.00000     0.00000
  external pressure =       44.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.85
      direct lattice vectors                 reciprocal lattice vectors
     3.834047404  0.000000000  0.000000000     0.260820980 -0.150585076 -0.106479726
     1.917023835  3.320382388  0.000000000    -0.000000000  0.301170131 -0.106479726
     1.917023835  1.106794180  3.130486531    -0.000000000  0.000000000  0.319439164

  length of vectors
     3.834047404  3.834047415  3.834047426     0.319439166  0.319439165  0.319439164


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.461E-05 -.264E-05 -.119E-05   0.310E-05 0.187E-05 0.735E-06   0.174E-05 0.109E-05 0.474E-06   -.491E-08 -.689E-08 0.241E-09
   0.461E-05 0.264E-05 0.119E-05   -.310E-05 -.187E-05 -.735E-06   -.174E-05 -.109E-05 -.475E-06   0.484E-08 0.661E-08 -.316E-09
 -----------------------------------------------------------------------------------------------
   0.232E-09 0.107E-08 0.617E-09   -.126E-15 0.241E-17 0.236E-15   0.209E-09 0.132E-09 -.544E-09   -.760E-10 -.278E-09 -.749E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.91702      1.10679      0.78262        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22130827 eV

  energy  without entropy=      -10.22130827  energy(sigma->0) =      -10.22130827
 d Force = 0.2837116E-14[ 0.250E-14, 0.318E-14]  d Energy = 0.5154808E-06-0.515E-06
 d Force = 0.2202036E-13[ 0.214E-13, 0.227E-13]  d Ewald  =-0.3572344E-04 0.357E-04
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.121736802912916       2.000000000000000E-016  0.000000000000000E+000
 -6.086853438058304E-002 -0.105427100237363       1.000000000000000E-016
 -6.086853469669551E-002 -3.514241775135796E-002 -9.939761753159893E-002
 NEBCELL: dcell_next:
  0.125750570502376       1.000000000000000E-016  0.000000000000000E+000
  6.287515232706276E-002  0.108903252256165       1.000000000000000E-016
  6.287515201095029E-002  3.630103307981813E-002  0.102674976684770     
 NEBCELL: havg_prev:
   3.77317900268583       6.999999999999999E-016  3.000000000000000E-016
   1.88658956780498        3.26766883752160       5.000000000000000E-017
   1.88658956796304        1.08922297134332        3.08078772201134     
 NEBCELL: havg_next:
   3.89692268939348       6.500000000000000E-016  3.000000000000000E-016
   1.94846141115880        3.37483401376837       5.000000000000000E-017
   1.94846141131686        1.12494469675891        3.18182401911952     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03227      0.00000      0.00000
     -0.00000     -0.03227      0.00000
     -0.00000     -0.00000     -0.03227
 NEBCELL: average strain next image
      0.03228      0.00000     -0.00000
     -0.00000      0.03228      0.00000
     -0.00000     -0.00000      0.03228
 NEBCELL: distance previous image
     -0.12393      0.00000      0.00000
     -0.00000     -0.12393      0.00000
     -0.00000     -0.00000     -0.12393
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12395      0.00000     -0.00000
     -0.00000      0.12395      0.00000
     -0.00000     -0.00000      0.12395
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003213    0.234401
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.00011     -0.00000     -0.00000
      0.00000      0.00011     -0.00000
      0.00000      0.00000      0.00011
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force vector
      0.00011      0.00000      0.00000
     -0.00000      0.00011      0.00000
     -0.00000     -0.00000      0.00011
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.00011      0.00000      0.00000
     -0.00000      0.00011      0.00000
     -0.00000     -0.00000      0.00011

 NEB: Tangent
 ----------------------------------------------
      0.65181      0.08699      0.25995
     -0.65181     -0.08699     -0.25995

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.000183    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214647    0.214683  179.999888
 NEBCELL: projections on tangent (spring, REAL)     0.000183    0.497103

 stress matrix after NEB project (eV)
      0.00011      0.00000      0.00000
     -0.00000      0.00011      0.00000
     -0.00000     -0.00000      0.00011
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000001    0.000000
  Stress total and by dimension    0.000183    0.000106
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.03159
 OPT: FIRE, alpha         0.09900


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0024: real time      0.0024
     LOOP+:  cpu time      0.3883: real time      0.3898


--------------------------------------- Ionic step       52  -------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0413: real time      0.0413
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1007: real time      0.1007

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.6578504E-06  (-0.6212282E-11)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Broyden mixing:
  rms(total) = 0.77144E-06    rms(broyden)= 0.77143E-06
  rms(prec ) = 0.20591E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37875590
  Ewald energy   TEWEN  =      -228.89388900
  -Hartree energ DENC   =       -15.67297584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84314022
  PAW double counting   =       915.20371721     -880.26741016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74214073
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22130893 eV

  energy without entropy =      -10.22130893  energy(sigma->0) =      -10.22130893


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1136: real time      0.1136

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.2761453E-09  (-0.5342229E-13)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37875590
  Ewald energy   TEWEN  =      -228.89388900
  -Hartree energ DENC   =       -15.67298015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84314011
  PAW double counting   =       915.20316389     -880.26685664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74214473
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22130893 eV

  energy without entropy =      -10.22130893  energy(sigma->0) =      -10.22130893


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0212       2 -83.0212
 
 
 
 E-fermi :   6.2500     XC(G=0):  -9.3603     alpha+bet :-12.0366

 val. band max:        5.9830591747   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6656474857   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6825883110
 Fermi energy:         6.2500200677

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0284      2.00000
      2       5.9831      2.00000
      3       5.9831      2.00000
      4       5.9831      2.00000
      5       8.5059      0.00000
      6       8.5059      0.00000
      7       8.5059      0.00000
      8       9.4196      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8537      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8537      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8537      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8537      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7672      0.00000
      7      12.4395      0.00000
      8      13.0733      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.861  -2.240  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.240   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.087   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.087   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.087  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37876     3.37876     3.37876
  Ewald     -76.29800   -76.29800   -76.29800    -0.00000    -0.00000    -0.00000
  Hartree     5.22433     5.22433     5.22433    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52997   -25.52997   -25.52997    -0.00000    -0.00000    -0.00000
  Local     -29.62135   -29.62137   -29.62137     0.00001     0.00001     0.00001
  n-local    77.20496    77.20496    77.20496     0.00000     0.00000     0.00000
  augment   -11.31786   -11.31784   -11.31784    -0.00001    -0.00000    -0.00001
  Kinetic    58.06121    58.06122    58.06122    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10209     1.10209     1.10209     0.00000     0.00000     0.00000
  in kB      44.30668    44.30667    44.30665     0.00001     0.00000     0.00001
  external pressure =       44.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.85
      direct lattice vectors                 reciprocal lattice vectors
     3.834048167  0.000000000  0.000000000     0.260820928 -0.150585046 -0.106479705
     1.917024215  3.320383050  0.000000000    -0.000000000  0.301170071 -0.106479705
     1.917024215  1.106794400  3.130487154    -0.000000000  0.000000000  0.319439100

  length of vectors
     3.834048167  3.834048178  3.834048188     0.319439102  0.319439101  0.319439100


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.442E-05 -.244E-05 -.119E-05   0.294E-05 0.168E-05 0.734E-06   0.164E-05 0.976E-06 0.476E-06   -.831E-08 -.734E-08 0.658E-09
   0.442E-05 0.244E-05 0.119E-05   -.294E-05 -.168E-05 -.734E-06   -.164E-05 -.976E-06 -.476E-06   0.825E-08 0.704E-08 -.753E-09
 -----------------------------------------------------------------------------------------------
   0.393E-09 0.183E-08 0.697E-09   -.539E-15 0.779E-16 0.456E-16   -.236E-09 -.622E-09 -.586E-09   -.632E-10 -.291E-09 -.948E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.91702      1.10679      0.78262        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22130893 eV

  energy  without entropy=      -10.22130893  energy(sigma->0) =      -10.22130893
 d Force = 0.2523157E-14[ 0.203E-14, 0.302E-14]  d Energy = 0.6577950E-06-0.658E-06
 d Force = 0.2479920E-13[ 0.238E-13, 0.258E-13]  d Ewald  =-0.4558427E-04 0.456E-04
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.121737565845397       2.000000000000000E-016  0.000000000000000E+000
 -6.086891393427973E-002 -0.105427762104511       1.000000000000000E-016
 -6.086891424204532E-002 -3.514263755230052E-002 -9.939824089664873E-002
 NEBCELL: dcell_next:
  0.125749807569894       1.000000000000000E-016  0.000000000000000E+000
  6.287477277336606E-002  0.108902590389018       1.000000000000000E-016
  6.287477246560047E-002  3.630081327887558E-002  0.102674353319720     
 NEBCELL: havg_prev:
   3.77317938415207       6.999999999999999E-016  3.000000000000000E-016
   1.88658975758183        3.26766916845518       5.000000000000000E-017
   1.88658975773571        1.08922308124379        3.08078803369386     
 NEBCELL: havg_next:
   3.89692307085972       6.500000000000000E-016  3.000000000000000E-016
   1.94846160093565        3.37483434470194       5.000000000000000E-017
   1.94846160108953        1.12494480665938        3.18182433080204     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03227      0.00000      0.00000
     -0.00000     -0.03227      0.00000
     -0.00000     -0.00000     -0.03227
 NEBCELL: average strain next image
      0.03228      0.00000     -0.00000
     -0.00000      0.03228      0.00000
     -0.00000     -0.00000      0.03228
 NEBCELL: distance previous image
     -0.12393      0.00000      0.00000
     -0.00000     -0.12393      0.00000
     -0.00000     -0.00000     -0.12393
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12395      0.00000     -0.00000
     -0.00000      0.12395      0.00000
     -0.00000     -0.00000      0.12395
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003213    0.234402
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: springs
      0.00010     -0.00000     -0.00000
      0.00000      0.00010     -0.00000
      0.00000      0.00000      0.00010
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force vector
      0.00010      0.00000      0.00000
     -0.00000      0.00010      0.00000
     -0.00000     -0.00000      0.00010
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: stress
      0.00010      0.00000      0.00000
     -0.00000      0.00010      0.00000
     -0.00000     -0.00000      0.00010

 NEB: Tangent
 ----------------------------------------------
      0.64090      0.19329      0.22780
     -0.64090     -0.19329     -0.22780

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.000170    0.000000    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214648    0.214682  179.999889
 NEBCELL: projections on tangent (spring, REAL)     0.000170    0.497097

 stress matrix after NEB project (eV)
      0.00010      0.00000      0.00000
     -0.00000      0.00010      0.00000
     -0.00000     -0.00000      0.00010
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.000170    0.000098
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.03475
 OPT: FIRE, alpha         0.09801


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0023: real time      0.0023
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3871: real time      0.3885


--------------------------------------- Ionic step       53  -------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0144: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0412: real time      0.0412
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1006: real time      0.1006

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.8254843E-06  (-0.9684780E-11)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Broyden mixing:
  rms(total) = 0.96713E-06    rms(broyden)= 0.96711E-06
  rms(prec ) = 0.25832E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37875337
  Ewald energy   TEWEN  =      -228.89383180
  -Hartree energ DENC   =       -15.67298203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84314371
  PAW double counting   =       915.20241746     -880.26610987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74209437
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22130975 eV

  energy without entropy =      -10.22130975  energy(sigma->0) =      -10.22130975


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0148: real time      0.0149
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1137: real time      0.1137

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.3491323E-09  (-0.1336709E-12)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37875337
  Ewald energy   TEWEN  =      -228.89383180
  -Hartree energ DENC   =       -15.67298743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84314358
  PAW double counting   =       915.20172386     -880.26541602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74209939
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22130975 eV

  energy without entropy =      -10.22130975  energy(sigma->0) =      -10.22130975


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0212       2 -83.0212
 
 
 
 E-fermi :   6.2500     XC(G=0):  -9.3602     alpha+bet :-12.0366

 val. band max:        5.9830513152   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6656408894   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6825895742
 Fermi energy:         6.2500125827

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0284      2.00000
      2       5.9831      2.00000
      3       5.9831      2.00000
      4       5.9831      2.00000
      5       8.5059      0.00000
      6       8.5059      0.00000
      7       8.5059      0.00000
      8       9.4195      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8537      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8537      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8537      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8537      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7671      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7671      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7671      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7671      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7671      0.00000
      7      12.4395      0.00000
      8      13.0733      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7671      0.00000
      7      12.4395      0.00000
      8      13.0733      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.861  -2.240  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.240   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.087   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.087   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.087  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0029
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0382: real time      0.0382
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37875     3.37875     3.37875
  Ewald     -76.29798   -76.29798   -76.29798    -0.00000    -0.00000    -0.00000
  Hartree     5.22433     5.22433     5.22433    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52996   -25.52996   -25.52996    -0.00000    -0.00000    -0.00000
  Local     -29.62136   -29.62138   -29.62138     0.00001     0.00001     0.00001
  n-local    77.20495    77.20495    77.20495     0.00000     0.00000     0.00000
  augment   -11.31786   -11.31784   -11.31784    -0.00001    -0.00000    -0.00001
  Kinetic    58.06120    58.06120    58.06120    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10207     1.10207     1.10207     0.00000     0.00000     0.00000
  in kB      44.30593    44.30591    44.30590     0.00001     0.00000     0.00001
  external pressure =       44.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.85
      direct lattice vectors                 reciprocal lattice vectors
     3.834049124  0.000000000  0.000000000     0.260820863 -0.150585008 -0.106479678
     1.917024691  3.320383880  0.000000000    -0.000000000  0.301169996 -0.106479678
     1.917024691  1.106794676  3.130487936    -0.000000000  0.000000000  0.319439020

  length of vectors
     3.834049124  3.834049136  3.834049144     0.319439022  0.319439021  0.319439020


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.420E-05 -.221E-05 -.121E-05   0.275E-05 0.145E-05 0.734E-06   0.153E-05 0.853E-06 0.493E-06   -.991E-08 -.705E-08 0.232E-08
   0.420E-05 0.221E-05 0.121E-05   -.275E-05 -.145E-05 -.734E-06   -.153E-05 -.853E-06 -.493E-06   0.981E-08 0.680E-08 -.243E-08
 -----------------------------------------------------------------------------------------------
   0.632E-09 0.136E-08 0.486E-09   -.371E-15 -.891E-16 0.444E-16   -.526E-09 -.468E-09 0.306E-10   -.934E-10 -.252E-09 -.111E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.91702      1.10679      0.78262        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22130975 eV

  energy  without entropy=      -10.22130975  energy(sigma->0) =      -10.22130975
 d Force = 0.1676377E-14[ 0.985E-15, 0.237E-14]  d Energy = 0.8254113E-06-0.825E-06
 d Force = 0.2637006E-13[ 0.250E-13, 0.277E-13]  d Ewald  =-0.5720101E-04 0.572E-04
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.121738523238536       2.000000000000000E-016  0.000000000000000E+000
 -6.086939021970617E-002 -0.105428592601027       1.000000000000000E-016
 -6.086939051752815E-002 -3.514291339621156E-002 -9.939902313332150E-002
 NEBCELL: dcell_next:
  0.125748850176756       1.000000000000000E-016  0.000000000000000E+000
  6.287429648793963E-002  0.108901759892501       1.000000000000000E-016
  6.287429619011764E-002  3.630053743496453E-002  0.102673571083047     
 NEBCELL: havg_prev:
   3.77317986284864       6.999999999999999E-016  3.000000000000000E-016
   1.88658999572454        3.26766958370343       5.000000000000000E-017
   1.88658999587345        1.08922321916575        3.08078842481220     
 NEBCELL: havg_next:
   3.89692354955629       6.500000000000000E-016  3.000000000000000E-016
   1.94846183907836        3.37483475995020       5.000000000000000E-017
   1.94846183922727        1.12494494458134        3.18182472192038     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03227      0.00000      0.00000
     -0.00000     -0.03227      0.00000
     -0.00000     -0.00000     -0.03227
 NEBCELL: average strain next image
      0.03228      0.00000     -0.00000
     -0.00000      0.03228      0.00000
     -0.00000     -0.00000      0.03228
 NEBCELL: distance previous image
     -0.12393      0.00000      0.00000
     -0.00000     -0.12393      0.00000
     -0.00000     -0.00000     -0.12393
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12395      0.00000     -0.00000
     -0.00000      0.12395      0.00000
     -0.00000     -0.00000      0.12395
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003214    0.234403
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000
 NEBCELL: springs
      0.00009     -0.00000     -0.00000
      0.00000      0.00009     -0.00000
      0.00000      0.00000      0.00009
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force vector
      0.00009      0.00000      0.00000
     -0.00000      0.00009      0.00000
     -0.00000     -0.00000      0.00009
      0.00000      0.00000     -0.00000
     -0.00000     -0.00000      0.00000
 NEBCELL: stress
      0.00009      0.00000      0.00000
     -0.00000      0.00009      0.00000
     -0.00000     -0.00000      0.00009

 NEB: Tangent
 ----------------------------------------------
      0.61841      0.28143      0.19587
     -0.61841     -0.28143     -0.19587

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.000153    0.000000    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214650    0.214680  179.999891
 NEBCELL: projections on tangent (spring, REAL)     0.000153    0.497089

 stress matrix after NEB project (eV)
      0.00009      0.00000      0.00000
     -0.00000      0.00009      0.00000
     -0.00000     -0.00000      0.00009
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.000153    0.000089
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.03822
 OPT: FIRE, alpha         0.09703


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0024: real time      0.0024
     LOOP+:  cpu time      0.3871: real time      0.3885


--------------------------------------- Ionic step       54  -------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0414: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1009: real time      0.1009

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1019178E-05  (-0.1484863E-10)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Broyden mixing:
  rms(total) = 0.11909E-05    rms(broyden)= 0.11909E-05
  rms(prec ) = 0.31884E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37875024
  Ewald energy   TEWEN  =      -228.89376117
  -Hartree energ DENC   =       -15.67298987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84314803
  PAW double counting   =       915.20078840     -880.26448012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74203731
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22131077 eV

  energy without entropy =      -10.22131077  energy(sigma->0) =      -10.22131077


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0415: real time      0.0415
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0975: real time      0.0976

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.4307594E-09  (-0.1716652E-12)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37875024
  Ewald energy   TEWEN  =      -228.89376117
  -Hartree energ DENC   =       -15.67299654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84314786
  PAW double counting   =       915.19993569     -880.26362710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74204351
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22131077 eV

  energy without entropy =      -10.22131077  energy(sigma->0) =      -10.22131077


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0212       2 -83.0212
 
 
 
 E-fermi :   6.2500     XC(G=0):  -9.3602     alpha+bet :-12.0366

 val. band max:        5.9830416426   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6656327520   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6825911095
 Fermi energy:         6.2500033492

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0284      2.00000
      2       5.9830      2.00000
      3       5.9830      2.00000
      4       5.9830      2.00000
      5       8.5059      0.00000
      6       8.5059      0.00000
      7       8.5059      0.00000
      8       9.4195      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8537      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8537      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8537      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8537      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7671      0.00000
      7      12.4395      0.00000
      8      13.0732      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7671      0.00000
      7      12.4395      0.00000
      8      13.0732      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7671      0.00000
      7      12.4395      0.00000
      8      13.0732      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7671      0.00000
      7      12.4395      0.00000
      8      13.0732      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7671      0.00000
      7      12.4395      0.00000
      8      13.0732      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8447      2.00000
      5       7.5058      0.00000
      6      11.7671      0.00000
      7      12.4395      0.00000
      8      13.0732      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.861  -2.240  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.240   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.087   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.087   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.087  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37875     3.37875     3.37875
  Ewald     -76.29795   -76.29795   -76.29795    -0.00000     0.00000    -0.00000
  Hartree     5.22434     5.22434     5.22434    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52996   -25.52996   -25.52996    -0.00000    -0.00000    -0.00000
  Local     -29.62138   -29.62139   -29.62139     0.00001     0.00001     0.00001
  n-local    77.20493    77.20493    77.20493     0.00000     0.00000     0.00000
  augment   -11.31786   -11.31784   -11.31784    -0.00001    -0.00000    -0.00001
  Kinetic    58.06118    58.06118    58.06118    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10205     1.10205     1.10205     0.00000     0.00000     0.00000
  in kB      44.30500    44.30498    44.30497     0.00001     0.00001     0.00001
  external pressure =       44.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.85
      direct lattice vectors                 reciprocal lattice vectors
     3.834050307  0.000000000  0.000000000     0.260820782 -0.150584961 -0.106479645
     1.917025279  3.320384905  0.000000000    -0.000000000  0.301169903 -0.106479645
     1.917025279  1.106795016  3.130488902    -0.000000000  0.000000000  0.319438922

  length of vectors
     3.834050307  3.834050318  3.834050325     0.319438924  0.319438923  0.319438922


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.395E-05 -.192E-05 -.119E-05   0.253E-05 0.119E-05 0.733E-06   0.140E-05 0.685E-06 0.469E-06   -.123E-07 -.981E-08 -.106E-08
   0.395E-05 0.192E-05 0.119E-05   -.253E-05 -.119E-05 -.733E-06   -.140E-05 -.685E-06 -.469E-06   0.123E-07 0.962E-08 0.114E-08
 -----------------------------------------------------------------------------------------------
   0.216E-09 0.128E-08 -.376E-09   0.207E-15 -.145E-16 -.544E-16   -.325E-09 -.549E-09 0.299E-09   -.137E-10 -.180E-09 0.825E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.000000
      1.91703      1.10679      0.78262         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22131077 eV

  energy  without entropy=      -10.22131077  energy(sigma->0) =      -10.22131077
 d Force = 0.2414831E-15[-0.616E-15, 0.110E-14]  d Energy = 0.1019097E-05-0.102E-05
 d Force = 0.2590237E-13[ 0.242E-13, 0.276E-13]  d Ewald  =-0.7062545E-04 0.706E-04
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.121739705376922       2.000000000000000E-016  0.000000000000000E+000
 -6.086997828473484E-002 -0.105429617940094       1.000000000000000E-016
 -6.086997857239096E-002 -3.514325402063645E-002 -9.939998897029723E-002
 NEBCELL: dcell_next:
  0.125747668038370       1.000000000000000E-016  0.000000000000000E+000
  6.287370842291096E-002  0.108900734553435       1.000000000000000E-016
  6.287370813525484E-002  3.630019681053964E-002  0.102672605246072     
 NEBCELL: havg_prev:
   3.77318045391784       6.999999999999999E-016  3.000000000000000E-016
   1.88659028975705        3.26767009637297       5.000000000000000E-017
   1.88659028990088        1.08922338947796        3.08078890773068     
 NEBCELL: havg_next:
   3.89692414062548       6.500000000000000E-016  3.000000000000000E-016
   1.94846213311088        3.37483527261973       5.000000000000000E-017
   1.94846213325471        1.12494511489355        3.18182520483887     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03227      0.00000      0.00000
     -0.00000     -0.03227      0.00000
     -0.00000     -0.00000     -0.03227
 NEBCELL: average strain next image
      0.03228      0.00000     -0.00000
     -0.00000      0.03228      0.00000
     -0.00000     -0.00000      0.03228
 NEBCELL: distance previous image
     -0.12393      0.00000      0.00000
     -0.00000     -0.12393      0.00000
     -0.00000     -0.00000     -0.12393
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12394      0.00000     -0.00000
     -0.00000      0.12394      0.00000
     -0.00000     -0.00000      0.12394
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003215    0.234404
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: springs
      0.00008     -0.00000     -0.00000
      0.00000      0.00008     -0.00000
      0.00000      0.00000      0.00008
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force vector
      0.00008      0.00000      0.00000
     -0.00000      0.00008      0.00000
     -0.00000     -0.00000      0.00008
     -0.00000     -0.00000      0.00000
      0.00000      0.00000     -0.00000
 NEBCELL: stress
      0.00008      0.00000      0.00000
     -0.00000      0.00008      0.00000
     -0.00000     -0.00000      0.00008

 NEB: Tangent
 ----------------------------------------------
      0.59089      0.35032      0.16770
     -0.59089     -0.35032     -0.16770

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.000133    0.000000    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214652    0.214678  179.999893
 NEBCELL: projections on tangent (spring, REAL)     0.000133    0.497079

 stress matrix after NEB project (eV)
      0.00008      0.00000      0.00000
     -0.00000      0.00008      0.00000
     -0.00000     -0.00000      0.00008
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.000133    0.000077
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.04205
 OPT: FIRE, alpha         0.09606


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0024: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0024: real time      0.0024
     LOOP+:  cpu time      0.3713: real time      0.3727


--------------------------------------- Ionic step       55  -------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0413: real time      0.0413
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1007: real time      0.1007

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1237545E-05  (-0.2169307E-10)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Broyden mixing:
  rms(total) = 0.14451E-05    rms(broyden)= 0.14450E-05
  rms(prec ) = 0.38731E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37874644
  Ewald energy   TEWEN  =      -228.89367541
  -Hartree energ DENC   =       -15.67299964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84315326
  PAW double counting   =       915.19879182     -880.26248268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74196826
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22131201 eV

  energy without entropy =      -10.22131201  energy(sigma->0) =      -10.22131201


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0148: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0378: real time      0.0378
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0938: real time      0.0939

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.5268248E-09  (-0.3336590E-12)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457036 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37874644
  Ewald energy   TEWEN  =      -228.89367541
  -Hartree energ DENC   =       -15.67300774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84315306
  PAW double counting   =       915.19775752     -880.26144801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74197579
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22131201 eV

  energy without entropy =      -10.22131201  energy(sigma->0) =      -10.22131201


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0212       2 -83.0212
 
 
 
 E-fermi :   6.2500     XC(G=0):  -9.3602     alpha+bet :-12.0365

 val. band max:        5.9830299186   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6656228800   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6825929615
 Fermi energy:         6.2499921468

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0284      2.00000
      2       5.9830      2.00000
      3       5.9830      2.00000
      4       5.9830      2.00000
      5       8.5059      0.00000
      6       8.5059      0.00000
      7       8.5059      0.00000
      8       9.4195      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9700      2.00000
      4       4.9700      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9236      0.00000
      7      13.2493      0.00000
      8      13.2493      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4395      0.00000
      8      13.0732      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4395      0.00000
      8      13.0732      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4395      0.00000
      8      13.0732      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4395      0.00000
      8      13.0732      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4395      0.00000
      8      13.0732      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4395      0.00000
      8      13.0732      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.861  -2.240  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.240   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.087   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.087   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.087  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0041: real time      0.0041
    STRESS:  cpu time      0.0382: real time      0.0382
    FORCOR:  cpu time      0.0151: real time      0.0151
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37875     3.37875     3.37875
  Ewald     -76.29793   -76.29793   -76.29793     0.00000     0.00000     0.00000
  Hartree     5.22434     5.22434     5.22434    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52995   -25.52995   -25.52995    -0.00000    -0.00000    -0.00000
  Local     -29.62139   -29.62141   -29.62141     0.00001     0.00000     0.00001
  n-local    77.20491    77.20491    77.20491     0.00000     0.00000     0.00000
  augment   -11.31786   -11.31784   -11.31784    -0.00001    -0.00000    -0.00001
  Kinetic    58.06115    58.06115    58.06115    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10202     1.10202     1.10202     0.00000     0.00000     0.00000
  in kB      44.30387    44.30384    44.30384     0.00002     0.00001     0.00001
  external pressure =       44.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.85
      direct lattice vectors                 reciprocal lattice vectors
     3.834051742  0.000000000  0.000000000     0.260820685 -0.150584905 -0.106479605
     1.917025993  3.320386150  0.000000000    -0.000000000  0.301169790 -0.106479605
     1.917025993  1.106795430  3.130490075    -0.000000000  0.000000000  0.319438802

  length of vectors
     3.834051742  3.834051753  3.834051759     0.319438804  0.319438803  0.319438802


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.369E-05 -.167E-05 -.119E-05   0.232E-05 0.952E-06 0.731E-06   0.129E-05 0.547E-06 0.470E-06   -.140E-07 -.931E-08 0.300E-09
   0.369E-05 0.167E-05 0.119E-05   -.232E-05 -.952E-06 -.731E-06   -.129E-05 -.548E-06 -.471E-06   0.140E-07 0.911E-08 -.396E-09
 -----------------------------------------------------------------------------------------------
   0.358E-09 0.146E-08 0.562E-09   0.450E-16 -.569E-16 0.140E-15   -.543E-10 -.943E-09 -.376E-09   -.517E-10 -.205E-09 -.964E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.000000
      1.91703      1.10680      0.78262         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22131201 eV

  energy  without entropy=      -10.22131201  energy(sigma->0) =      -10.22131201
 d Force =-0.1155347E-14[-0.179E-14,-0.525E-15]  d Energy = 0.1237449E-05-0.124E-05
 d Force = 0.1884009E-13[ 0.175E-13, 0.202E-13]  d Ewald  =-0.8576110E-04 0.858E-04
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.121741140937090       2.000000000000000E-016  0.000000000000000E+000
 -6.087069235815790E-002 -0.105430862912121       1.000000000000000E-016
 -6.087069263499689E-002 -3.514366770826505E-002 -9.940116183199521E-002
 NEBCELL: dcell_next:
  0.125746232478202       1.000000000000000E-016  0.000000000000000E+000
  6.287299434948790E-002  0.108899489581408       1.000000000000000E-016
  6.287299407264890E-002  3.629978312291104E-002  0.102671432384374     
 NEBCELL: havg_prev:
   3.77318117169792       6.999999999999999E-016  3.000000000000000E-016
   1.88659064679377        3.26767071885898       5.000000000000000E-017
   1.88659064693219        1.08922359632177        3.08078949416153     
 NEBCELL: havg_next:
   3.89692485840557       6.500000000000000E-016  3.000000000000000E-016
   1.94846249014759        3.37483589510575       5.000000000000000E-017
   1.94846249028601        1.12494532173736        3.18182579126972     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03227      0.00000      0.00000
     -0.00000     -0.03227      0.00000
     -0.00000     -0.00000     -0.03227
 NEBCELL: average strain next image
      0.03228      0.00000     -0.00000
     -0.00000      0.03228      0.00000
     -0.00000     -0.00000      0.03228
 NEBCELL: distance previous image
     -0.12393      0.00000      0.00000
     -0.00000     -0.12393      0.00000
     -0.00000     -0.00000     -0.12393
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12394      0.00000     -0.00000
     -0.00000      0.12394      0.00000
     -0.00000     -0.00000      0.12394
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003216    0.234405
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
      0.00006     -0.00000     -0.00000
      0.00000      0.00006     -0.00000
      0.00000      0.00000      0.00006
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force vector
      0.00006      0.00000      0.00000
     -0.00000      0.00006      0.00000
     -0.00000     -0.00000      0.00006
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
      0.00006      0.00000      0.00000
     -0.00000      0.00006      0.00000
     -0.00000     -0.00000      0.00006

 NEB: Tangent
 ----------------------------------------------
      0.56834      0.39326      0.14945
     -0.56834     -0.39326     -0.14945

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.000108    0.000000    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214654    0.214676  179.999895
 NEBCELL: projections on tangent (spring, REAL)     0.000108    0.497067

 stress matrix after NEB project (eV)
      0.00006      0.00000      0.00000
     -0.00000      0.00006      0.00000
     -0.00000     -0.00000      0.00006
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.000108    0.000062
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.04205
 OPT: FIRE, alpha         0.09606


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0010
    GENKIN:  cpu time      0.0023: real time      0.0023
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3674: real time      0.3688


--------------------------------------- Ionic step       56  -------------------------------------------




--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0144: real time      0.0145
    SETDIJ:  cpu time      0.0410: real time      0.0410
     EDDAV:  cpu time      0.0415: real time      0.0415
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1007: real time      0.1008

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1331948E-05  (-0.2450922E-10)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457035 magnetization 

 Broyden mixing:
  rms(total) = 0.15328E-05    rms(broyden)= 0.15328E-05
  rms(prec ) = 0.41651E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37874235
  Ewald energy   TEWEN  =      -228.89358309
  -Hartree energ DENC   =       -15.67301231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84315885
  PAW double counting   =       915.19637594     -880.26006577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74189593
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22131334 eV

  energy without entropy =      -10.22131334  energy(sigma->0) =      -10.22131334


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0402: real time      0.0402
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0961: real time      0.0962

 eigenvalue-minimisations  :   248
 total energy-change (2. order) : 0.5829861E-09  (-0.3617189E-12)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457035 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37874235
  Ewald energy   TEWEN  =      -228.89358309
  -Hartree energ DENC   =       -15.67302103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84315864
  PAW double counting   =       915.19528842     -880.25897784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74190403
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22131334 eV

  energy without entropy =      -10.22131334  energy(sigma->0) =      -10.22131334


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0212       2 -83.0212
 
 
 
 E-fermi :   6.2500     XC(G=0):  -9.3602     alpha+bet :-12.0365

 val. band max:        5.9830174680   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6656123291   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6825948610
 Fermi energy:         6.2499801822

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0284      2.00000
      2       5.9830      2.00000
      3       5.9830      2.00000
      4       5.9830      2.00000
      5       8.5059      0.00000
      6       8.5059      0.00000
      7       8.5059      0.00000
      8       9.4195      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7484      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9236      0.00000
      7      13.2492      0.00000
      8      13.2492      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9236      0.00000
      7      13.2492      0.00000
      8      13.2492      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9236      0.00000
      7      13.2492      0.00000
      8      13.2492      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0732      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0732      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0732      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0732      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0732      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0732      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.861  -2.240  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.240   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.087   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.087   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.087  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37874     3.37874     3.37874
  Ewald     -76.29789   -76.29790   -76.29790     0.00000     0.00000     0.00000
  Hartree     5.22435     5.22435     5.22435    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52994   -25.52994   -25.52994    -0.00000    -0.00000    -0.00000
  Local     -29.62141   -29.62142   -29.62143     0.00001     0.00000     0.00001
  n-local    77.20489    77.20489    77.20489     0.00000     0.00000     0.00000
  augment   -11.31786   -11.31784   -11.31784    -0.00001    -0.00000    -0.00001
  Kinetic    58.06112    58.06112    58.06112    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10199     1.10199     1.10199     0.00000     0.00000     0.00000
  in kB      44.30261    44.30257    44.30257     0.00002     0.00001     0.00001
  external pressure =       44.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.85
      direct lattice vectors                 reciprocal lattice vectors
     3.834053288  0.000000000  0.000000000     0.260820579 -0.150584844 -0.106479562
     1.917026762  3.320387490  0.000000000    -0.000000000  0.301169669 -0.106479562
     1.917026762  1.106795876  3.130491338    -0.000000000  0.000000000  0.319438673

  length of vectors
     3.834053288  3.834053298  3.834053303     0.319438675  0.319438674  0.319438673


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.344E-05 -.145E-05 -.118E-05   0.211E-05 0.732E-06 0.729E-06   0.118E-05 0.437E-06 0.462E-06   -.147E-07 -.768E-08 -.494E-09
   0.344E-05 0.145E-05 0.118E-05   -.211E-05 -.732E-06 -.729E-06   -.118E-05 -.438E-06 -.462E-06   0.147E-07 0.750E-08 0.446E-09
 -----------------------------------------------------------------------------------------------
   0.265E-09 0.124E-08 0.199E-11   0.167E-16 0.509E-16 -.154E-15   -.282E-09 -.387E-09 0.432E-09   -.496E-10 -.187E-09 -.485E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.000000
      1.91703      1.10680      0.78262         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22131334 eV

  energy  without entropy=      -10.22131334  energy(sigma->0) =      -10.22131334
 d Force =-0.2110184E-14[-0.263E-14,-0.159E-14]  d Energy = 0.1331892E-05-0.133E-05
 d Force = 0.1431007E-13[ 0.132E-13, 0.155E-13]  d Ewald  =-0.9231733E-04 0.923E-04
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.121742686286783       2.000000000000000E-016  0.000000000000000E+000
 -6.087146099219809E-002 -0.105432203001571       1.000000000000000E-016
 -6.087146125713949E-002 -3.514411305697562E-002 -9.940242437754154E-002
 NEBCELL: dcell_next:
  0.125744687128509       1.000000000000000E-016  0.000000000000000E+000
  6.287222571544770E-002  0.108898149491957       1.000000000000000E-016
  6.287222545050630E-002  3.629933777420047E-002  0.102670169838827     
 NEBCELL: havg_prev:
   3.77318194437277       6.999999999999999E-016  3.000000000000000E-016
   1.88659103111079        3.26767138890371       5.000000000000000E-017
   1.88659103124326        1.08922381899613        3.08079012543431     
 NEBCELL: havg_next:
   3.89692563108041       6.500000000000000E-016  3.000000000000000E-016
   1.94846287446461        3.37483656515047       5.000000000000000E-017
   1.94846287459708        1.12494554441172        3.18182642254249     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03227      0.00000      0.00000
     -0.00000     -0.03227      0.00000
     -0.00000     -0.00000     -0.03227
 NEBCELL: average strain next image
      0.03228      0.00000     -0.00000
     -0.00000      0.03228      0.00000
     -0.00000     -0.00000      0.03228
 NEBCELL: distance previous image
     -0.12393      0.00000      0.00000
     -0.00000     -0.12393      0.00000
     -0.00000     -0.00000     -0.12393
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12394      0.00000     -0.00000
     -0.00000      0.12394      0.00000
     -0.00000     -0.00000      0.12394
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003218    0.234406
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
      0.00005     -0.00000     -0.00000
      0.00000      0.00005     -0.00000
      0.00000      0.00000      0.00005
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force vector
      0.00005      0.00000      0.00000
     -0.00000      0.00005      0.00000
     -0.00000     -0.00000      0.00005
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
      0.00005      0.00000      0.00000
     -0.00000      0.00005      0.00000
     -0.00000     -0.00000      0.00005

 NEB: Tangent
 ----------------------------------------------
      0.55000      0.42300      0.13627
     -0.55000     -0.42300     -0.13627

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000000


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.000081    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214657    0.214673  179.999897
 NEBCELL: projections on tangent (spring, REAL)     0.000081    0.497053

 stress matrix after NEB project (eV)
      0.00005      0.00000      0.00000
     -0.00000      0.00005      0.00000
     -0.00000     -0.00000      0.00005
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000001    0.000000
  Stress total and by dimension    0.000081    0.000047
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.04625
 OPT: FIRE, alpha         0.09510


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0024: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3697: real time      0.3712


--------------------------------------- Ionic step       57  -------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0144: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0415: real time      0.0415
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1008: real time      0.1009

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1551161E-05  (-0.3388945E-10)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457035 magnetization 

 Broyden mixing:
  rms(total) = 0.18010E-05    rms(broyden)= 0.18010E-05
  rms(prec ) = 0.48555E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37873759
  Ewald energy   TEWEN  =      -228.89347559
  -Hartree energ DENC   =       -15.67302540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84316541
  PAW double counting   =       915.19384828     -880.25753697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74181014
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22131489 eV

  energy without entropy =      -10.22131489  energy(sigma->0) =      -10.22131489


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0148: real time      0.0149
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0989: real time      0.0989

 eigenvalue-minimisations  :   264
 total energy-change (2. order) : 0.6667733E-09  (-0.5238443E-12)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457035 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37873759
  Ewald energy   TEWEN  =      -228.89347559
  -Hartree energ DENC   =       -15.67303556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84316515
  PAW double counting   =       915.19256414     -880.25625235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74181958
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22131489 eV

  energy without entropy =      -10.22131489  energy(sigma->0) =      -10.22131489


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0213       2 -83.0213
 
 
 
 E-fermi :   6.2500     XC(G=0):  -9.3602     alpha+bet :-12.0365

 val. band max:        5.9830028173   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6655999884   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6825971711
 Fermi energy:         6.2499661806

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0284      2.00000
      2       5.9830      2.00000
      3       5.9830      2.00000
      4       5.9830      2.00000
      5       8.5059      0.00000
      6       8.5059      0.00000
      7       8.5059      0.00000
      8       9.4194      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7483      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7483      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7483      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6181      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7483      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9236      0.00000
      7      13.2492      0.00000
      8      13.2492      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9236      0.00000
      7      13.2492      0.00000
      8      13.2492      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9236      0.00000
      7      13.2492      0.00000
      8      13.2492      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0732      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0732      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0732      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0732      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0732      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5163      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0732      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.861  -2.240  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.240   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.087   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.087   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.087  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0027: real time      0.0027
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0381: real time      0.0381
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37874     3.37874     3.37874
  Ewald     -76.29786   -76.29786   -76.29786     0.00000     0.00000     0.00000
  Hartree     5.22435     5.22435     5.22435    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52993   -25.52993   -25.52993    -0.00000    -0.00000    -0.00000
  Local     -29.62143   -29.62144   -29.62145     0.00001     0.00000     0.00001
  n-local    77.20486    77.20486    77.20486     0.00000     0.00000     0.00000
  augment   -11.31786   -11.31784   -11.31784    -0.00001    -0.00000    -0.00001
  Kinetic    58.06109    58.06109    58.06109    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10196     1.10196     1.10196     0.00000     0.00000     0.00000
  in kB      44.30117    44.30113    44.30113     0.00002     0.00001     0.00001
  external pressure =       44.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.85
      direct lattice vectors                 reciprocal lattice vectors
     3.834055087  0.000000000  0.000000000     0.260820457 -0.150584772 -0.106479512
     1.917027657  3.320389051  0.000000000    -0.000000000  0.301169527 -0.106479512
     1.917027657  1.106796394  3.130492808    -0.000000000  0.000000000  0.319438523

  length of vectors
     3.834055087  3.834055097  3.834055101     0.319438524  0.319438524  0.319438523


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.319E-05 -.124E-05 -.118E-05   0.191E-05 0.565E-06 0.724E-06   0.107E-05 0.323E-06 0.466E-06   -.173E-07 -.917E-08 0.143E-09
   0.319E-05 0.124E-05 0.118E-05   -.191E-05 -.565E-06 -.724E-06   -.107E-05 -.324E-06 -.465E-06   0.173E-07 0.907E-08 -.106E-09
 -----------------------------------------------------------------------------------------------
   0.598E-10 0.807E-09 -.187E-09   -.389E-15 -.111E-16 0.316E-15   0.727E-10 -.502E-09 0.609E-09   -.284E-11 -.993E-10 0.366E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.000000
      1.91703      1.10680      0.78262         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22131489 eV

  energy  without entropy=      -10.22131489  energy(sigma->0) =      -10.22131489
 d Force =-0.1984780E-14[-0.222E-14,-0.175E-14]  d Energy = 0.1551077E-05-0.155E-05
 d Force = 0.7811618E-14[ 0.719E-14, 0.843E-14]  d Ewald  =-0.1075075E-03 0.108E-03
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.121744486070743       2.000000000000000E-016  0.000000000000000E+000
 -6.087235592831419E-002 -0.105433763375166       1.000000000000000E-016
 -6.087235617803288E-002 -3.514463180505323E-002 -9.940389474822453E-002
 NEBCELL: dcell_next:
  0.125742887344548       1.000000000000000E-016  0.000000000000000E+000
  6.287133077933160E-002  0.108896589118363       1.000000000000000E-016
  6.287133052961291E-002  3.629881902612286E-002  0.102668699468144     
 NEBCELL: havg_prev:
   3.77318284426475       6.999999999999999E-016  3.000000000000000E-016
   1.88659147857884        3.26767216909050       5.000000000000000E-017
   1.88659147870370        1.08922407837017        3.08079086061965     
 NEBCELL: havg_next:
   3.89692653097239       6.500000000000000E-016  3.000000000000000E-016
   1.94846332193267        3.37483734533727       5.000000000000000E-017
   1.94846332205753        1.12494580378576        3.18182715772783     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03227      0.00000      0.00000
     -0.00000     -0.03227      0.00000
     -0.00000     -0.00000     -0.03227
 NEBCELL: average strain next image
      0.03228      0.00000     -0.00000
     -0.00000      0.03228      0.00000
     -0.00000     -0.00000      0.03228
 NEBCELL: distance previous image
     -0.12393      0.00000      0.00000
     -0.00000     -0.12393      0.00000
     -0.00000     -0.00000     -0.12393
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12394      0.00000     -0.00000
     -0.00000      0.12394      0.00000
     -0.00000     -0.00000      0.12394
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003219    0.234408
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
      0.00003     -0.00000     -0.00000
      0.00000      0.00003     -0.00000
      0.00000      0.00000      0.00003
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force vector
      0.00003      0.00000      0.00000
     -0.00000      0.00003      0.00000
     -0.00000      0.00000      0.00003
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
      0.00003      0.00000      0.00000
     -0.00000      0.00003      0.00000
     -0.00000      0.00000      0.00003

 NEB: Tangent
 ----------------------------------------------
      0.53756      0.44085      0.12916
     -0.53756     -0.44085     -0.12916

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000001


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.000050    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214660    0.214670  179.999901
 NEBCELL: projections on tangent (spring, REAL)     0.000050    0.497037

 stress matrix after NEB project (eV)
      0.00003      0.00000      0.00000
     -0.00000      0.00003      0.00000
     -0.00000      0.00000      0.00003
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000001    0.000000
  Stress total and by dimension    0.000050    0.000029
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05088
 OPT: FIRE, alpha         0.09415


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0025: real time      0.0025
     LOOP+:  cpu time      0.3724: real time      0.3738


--------------------------------------- Ionic step       58  -------------------------------------------




--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0144: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0413: real time      0.0413
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1007: real time      0.1007

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1770114E-05  (-0.4400871E-10)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457035 magnetization 

 Broyden mixing:
  rms(total) = 0.20497E-05    rms(broyden)= 0.20496E-05
  rms(prec ) = 0.55371E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37873216
  Ewald energy   TEWEN  =      -228.89335290
  -Hartree energ DENC   =       -15.67304084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84317287
  PAW double counting   =       915.19084860     -880.25453598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74171270
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22131666 eV

  energy without entropy =      -10.22131666  energy(sigma->0) =      -10.22131666


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0147: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0404: real time      0.0404
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0964: real time      0.0965

 eigenvalue-minimisations  :   248
 total energy-change (2. order) : 0.7673862E-09  (-0.6261822E-12)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457035 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37873216
  Ewald energy   TEWEN  =      -228.89335290
  -Hartree energ DENC   =       -15.67305243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84317258
  PAW double counting   =       915.18938867     -880.25307550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74172347
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22131666 eV

  energy without entropy =      -10.22131666  energy(sigma->0) =      -10.22131666


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0213       2 -83.0213
 
 
 
 E-fermi :   6.2500     XC(G=0):  -9.3602     alpha+bet :-12.0365

 val. band max:        5.9829861213   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6655859203   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6825997990
 Fermi energy:         6.2499502187

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0284      2.00000
      2       5.9830      2.00000
      3       5.9830      2.00000
      4       5.9830      2.00000
      5       8.5058      0.00000
      6       8.5058      0.00000
      7       8.5058      0.00000
      8       9.4194      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6180      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7483      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6180      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7483      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6180      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7483      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6180      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7483      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9235      0.00000
      7      13.2492      0.00000
      8      13.2492      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9235      0.00000
      7      13.2492      0.00000
      8      13.2492      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9651      2.00000
      3       3.5345      2.00000
      4       3.5345      2.00000
      5       6.6656      0.00000
      6       7.9235      0.00000
      7      13.2492      0.00000
      8      13.2492      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5162      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0732      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5162      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0732      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5162      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0732      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5162      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0732      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5162      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0732      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5162      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0732      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.861  -2.240  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.240   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.087   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.087   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.087  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0383: real time      0.0383
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37873     3.37873     3.37873
  Ewald     -76.29782   -76.29782   -76.29782     0.00000     0.00000     0.00000
  Hartree     5.22436     5.22436     5.22436    -0.00000     0.00000    -0.00000
  E(xc)     -25.52992   -25.52992   -25.52992    -0.00000    -0.00000    -0.00000
  Local     -29.62145   -29.62146   -29.62147     0.00001     0.00000     0.00001
  n-local    77.20483    77.20483    77.20483     0.00000     0.00000     0.00000
  augment   -11.31786   -11.31784   -11.31784    -0.00001    -0.00000    -0.00001
  Kinetic    58.06105    58.06105    58.06105    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10192     1.10192     1.10192     0.00000     0.00000     0.00000
  in kB      44.29952    44.29948    44.29948     0.00002     0.00001     0.00002
  external pressure =       44.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.85
      direct lattice vectors                 reciprocal lattice vectors
     3.834057141  0.000000000  0.000000000     0.260820317 -0.150584691 -0.106479455
     1.917028677  3.320390831  0.000000000    -0.000000000  0.301169366 -0.106479455
     1.917028678  1.106796986  3.130494486    -0.000000000  0.000000000  0.319438352

  length of vectors
     3.834057141  3.834057149  3.834057152     0.319438353  0.319438352  0.319438352


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.293E-05 -.114E-05 -.117E-05   0.172E-05 0.469E-06 0.714E-06   0.976E-06 0.274E-06 0.458E-06   -.207E-07 -.620E-08 -.104E-08
   0.293E-05 0.114E-05 0.117E-05   -.172E-05 -.469E-06 -.714E-06   -.976E-06 -.275E-06 -.458E-06   0.206E-07 0.603E-08 0.970E-09
 -----------------------------------------------------------------------------------------------
   0.338E-09 0.117E-08 0.411E-09   0.251E-15 -.326E-16 -.203E-15   -.311E-09 -.599E-09 0.104E-09   -.508E-10 -.164E-09 -.676E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.000000
      1.91703      1.10680      0.78262         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22131666 eV

  energy  without entropy=      -10.22131666  energy(sigma->0) =      -10.22131666
 d Force =-0.9067170E-15[-0.951E-15,-0.863E-15]  d Energy = 0.1770013E-05-0.177E-05
 d Force = 0.2069166E-14[ 0.192E-14, 0.222E-14]  d Ewald  =-0.1226878E-03 0.123E-03
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.121746540192293       2.000000000000000E-016  0.000000000000000E+000
 -6.087337675397264E-002 -0.105435543758983       1.000000000000000E-016
 -6.087337697893225E-002 -3.514522398048903E-002 -9.940557287451801E-002
 NEBCELL: dcell_next:
  0.125740833222999       1.000000000000000E-016  0.000000000000000E+000
  6.287030995367315E-002  0.108894808734545       1.000000000000000E-016
  6.287030972871355E-002  3.629822685068707E-002  0.102667021341851     
 NEBCELL: havg_prev:
   3.77318387132552       6.999999999999999E-016  3.000000000000000E-016
   1.88659198899167        3.26767305928241       5.000000000000000E-017
   1.88659198910415        1.08922437445789        3.08079169968279     
 NEBCELL: havg_next:
   3.89692755803317       6.500000000000000E-016  3.000000000000000E-016
   1.94846383234550        3.37483823552918       5.000000000000000E-017
   1.94846383245798        1.12494609987347        3.18182799679098     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03227      0.00000      0.00000
     -0.00000     -0.03227      0.00000
     -0.00000     -0.00000     -0.03227
 NEBCELL: average strain next image
      0.03228      0.00000     -0.00000
     -0.00000      0.03228      0.00000
     -0.00000     -0.00000      0.03228
 NEBCELL: distance previous image
     -0.12394      0.00000      0.00000
     -0.00000     -0.12394      0.00000
     -0.00000     -0.00000     -0.12394
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12394      0.00000     -0.00000
     -0.00000      0.12394      0.00000
     -0.00000     -0.00000      0.12394
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003221    0.234410
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
      0.00001     -0.00000     -0.00000
      0.00000      0.00001     -0.00000
      0.00000      0.00000      0.00001
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force vector
      0.00001      0.00000      0.00000
     -0.00000      0.00001      0.00000
     -0.00000      0.00000      0.00001
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
      0.00001      0.00000      0.00000
     -0.00000      0.00001      0.00000
     -0.00000      0.00000      0.00001

 NEB: Tangent
 ----------------------------------------------
      0.53032      0.45008      0.12725
     -0.53032     -0.45008     -0.12725

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000001


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.000014    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214663    0.214666  179.999905
 NEBCELL: projections on tangent (spring, REAL)     0.000014    0.497020

 stress matrix after NEB project (eV)
      0.00001      0.00000      0.00000
     -0.00000      0.00001      0.00000
     -0.00000      0.00000      0.00001
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000001    0.000000
  Stress total and by dimension    0.000014    0.000008
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05596
 OPT: FIRE, alpha         0.09321


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0024
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0024: real time      0.0024
     LOOP+:  cpu time      0.3700: real time      0.3714


--------------------------------------- Ionic step       59  -------------------------------------------




--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0414: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1008: real time      0.1009

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1969330E-05  (-0.5415248E-10)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457034 magnetization 

 Broyden mixing:
  rms(total) = 0.22742E-05    rms(broyden)= 0.22742E-05
  rms(prec ) = 0.61611E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37872612
  Ewald energy   TEWEN  =      -228.89321639
  -Hartree energ DENC   =       -15.67305867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84318116
  PAW double counting   =       915.18744595     -880.25113182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74160490
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22131863 eV

  energy without entropy =      -10.22131863  energy(sigma->0) =      -10.22131863


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0148: real time      0.0148
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0366: real time      0.0366
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0927: real time      0.0928

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.8575398E-09  (-0.8056765E-12)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457034 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37872612
  Ewald energy   TEWEN  =      -228.89321639
  -Hartree energ DENC   =       -15.67307157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84318085
  PAW double counting   =       915.18582921     -880.24951448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74161688
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22131863 eV

  energy without entropy =      -10.22131863  energy(sigma->0) =      -10.22131863


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0213       2 -83.0213
 
 
 
 E-fermi :   6.2499     XC(G=0):  -9.3602     alpha+bet :-12.0365

 val. band max:        5.9829675798   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6655702915   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6826027116
 Fermi energy:         6.2499324857

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0284      2.00000
      2       5.9830      2.00000
      3       5.9830      2.00000
      4       5.9830      2.00000
      5       8.5058      0.00000
      6       8.5058      0.00000
      7       8.5058      0.00000
      8       9.4194      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6180      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7483      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6180      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7483      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6180      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7483      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6180      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7483      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9650      2.00000
      3       3.5344      2.00000
      4       3.5344      2.00000
      5       6.6656      0.00000
      6       7.9235      0.00000
      7      13.2492      0.00000
      8      13.2492      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9650      2.00000
      3       3.5344      2.00000
      4       3.5344      2.00000
      5       6.6656      0.00000
      6       7.9235      0.00000
      7      13.2492      0.00000
      8      13.2492      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9650      2.00000
      3       3.5344      2.00000
      4       3.5344      2.00000
      5       6.6656      0.00000
      6       7.9235      0.00000
      7      13.2492      0.00000
      8      13.2492      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5162      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0731      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5162      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0731      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5162      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0731      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5162      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0731      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5162      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0731      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5162      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0731      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.861  -2.240  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.240   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.087   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.087   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.087  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0383: real time      0.0383
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37873     3.37873     3.37873
  Ewald     -76.29777   -76.29777   -76.29777     0.00000     0.00000     0.00000
  Hartree     5.22436     5.22436     5.22437    -0.00000     0.00000    -0.00000
  E(xc)     -25.52991   -25.52991   -25.52991    -0.00000    -0.00000    -0.00000
  Local     -29.62147   -29.62149   -29.62149     0.00001     0.00000     0.00001
  n-local    77.20479    77.20479    77.20479     0.00000     0.00000     0.00000
  augment   -11.31786   -11.31784   -11.31784    -0.00001    -0.00000    -0.00001
  Kinetic    58.06100    58.06101    58.06101    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10187     1.10187     1.10187     0.00000     0.00000     0.00000
  in kB      44.29767    44.29763    44.29763     0.00002     0.00001     0.00002
  external pressure =       44.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.85
      direct lattice vectors                 reciprocal lattice vectors
     3.834059427  0.000000000  0.000000000     0.260820162 -0.150584601 -0.106479391
     1.917029811  3.320392811  0.000000000    -0.000000000  0.301169186 -0.106479391
     1.917029811  1.106797646  3.130496354    -0.000000000  0.000000000  0.319438162

  length of vectors
     3.834059427  3.834059430  3.834059434     0.319438162  0.319438162  0.319438162


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.256E-05 -.115E-05 -.112E-05   0.147E-05 0.477E-06 0.685E-06   0.856E-06 0.288E-06 0.442E-06   -.316E-07 -.974E-09 -.331E-08
   0.256E-05 0.115E-05 0.112E-05   -.147E-05 -.477E-06 -.685E-06   -.856E-06 -.288E-06 -.442E-06   0.316E-07 0.904E-09 0.332E-08
 -----------------------------------------------------------------------------------------------
   0.621E-10 0.582E-09 -.372E-10   -.492E-16 -.460E-16 -.181E-15   -.230E-09 -.183E-09 0.949E-10   -.355E-11 -.702E-10 0.113E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.000000
      1.91703      1.10680      0.78262         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22131863 eV

  energy  without entropy=      -10.22131863  energy(sigma->0) =      -10.22131863
 d Force = 0.7923604E-15[ 0.794E-15, 0.791E-15]  d Energy = 0.1969240E-05-0.197E-05
 d Force =-0.2982309E-14[-0.279E-14,-0.317E-14]  d Ewald  =-0.1365052E-03 0.137E-03
 


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


    POTLOK:  cpu time      0.0556: real time      0.0556


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


 NEBCELL: dcell_prev:
 -0.121748826154140       2.000000000000000E-016  0.000000000000000E+000
 -6.087451005046041E-002 -0.105437523742177       1.000000000000000E-016
 -6.087451022593382E-002 -3.514588330515300E-002 -9.940744045265371E-002
 NEBCELL: dcell_next:
  0.125738547261152       1.000000000000000E-016  0.000000000000000E+000
  6.286917665718539E-002  0.108892828751351       1.000000000000000E-016
  6.286917648171197E-002  3.629756752602309E-002  0.102665153763715     
 NEBCELL: havg_prev:
   3.77318501430644       6.999999999999999E-016  3.000000000000000E-016
   1.88659255563992        3.26767404927401       5.000000000000000E-017
   1.88659255572765        1.08922470412022        3.08079263347186     
 NEBCELL: havg_next:
   3.89692870101409       6.500000000000000E-016  3.000000000000000E-016
   1.94846439899374        3.37483922552077       5.000000000000000E-017
   1.94846439908148        1.12494642953581        3.18182893058005     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03228      0.00000      0.00000
     -0.00000     -0.03228      0.00000
     -0.00000     -0.00000     -0.03228
 NEBCELL: average strain next image
      0.03227      0.00000     -0.00000
     -0.00000      0.03227      0.00000
     -0.00000     -0.00000      0.03227
 NEBCELL: distance previous image
     -0.12394      0.00000      0.00000
     -0.00000     -0.12394      0.00000
     -0.00000     -0.00000     -0.12394
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12394      0.00000     -0.00000
     -0.00000      0.12394      0.00000
     -0.00000     -0.00000      0.12394
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003223    0.234412
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
     -0.00001      0.00000      0.00000
     -0.00000     -0.00001      0.00000
     -0.00000     -0.00000     -0.00001
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: force vector
     -0.00001      0.00000      0.00000
     -0.00000     -0.00001      0.00000
     -0.00000      0.00000     -0.00001
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
     -0.00001      0.00000      0.00000
     -0.00000     -0.00001      0.00000
     -0.00000      0.00000     -0.00001

 NEB: Tangent
 ----------------------------------------------
      0.52797      0.45184      0.13071
     -0.52797     -0.45184     -0.13071

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000001
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000001


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.000026    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214667    0.214662  179.999912
 NEBCELL: projections on tangent (spring, REAL)    -0.000026    0.497000

 stress matrix after NEB project (eV)
     -0.00001      0.00000      0.00000
     -0.00000     -0.00001      0.00000
     -0.00000      0.00000     -0.00001
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000001    0.000000
  Stress total and by dimension    0.000026    0.000015
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02798
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0009: real time      0.0015
    WAVPRE:  cpu time      0.0023: real time      0.0023
    FEWALD:  cpu time      0.0009: real time      0.0009
    GENKIN:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0024: real time      0.0024
     LOOP+:  cpu time      0.3666: real time      0.3681


--------------------------------------- Ionic step       60  -------------------------------------------




--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0411: real time      0.0411
     EDDAV:  cpu time      0.0413: real time      0.0413
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0028: real time      0.0028
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1007: real time      0.1008

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1238436E-07  (-0.1132115E-11)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457033 magnetization 

 Broyden mixing:
  rms(total) = 0.58778E-06    rms(broyden)= 0.58777E-06
  rms(prec ) = 0.63944E-06
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37872615
  Ewald energy   TEWEN  =      -228.89321709
  -Hartree energ DENC   =       -15.67308896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84318055
  PAW double counting   =       915.18368769     -880.24737189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74163357
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22131862 eV

  energy without entropy =      -10.22131862  energy(sigma->0) =      -10.22131862


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0148: real time      0.0149
    SETDIJ:  cpu time      0.0412: real time      0.0412
     EDDAV:  cpu time      0.0704: real time      0.0705
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1266: real time      0.1267

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.1926992E-09  (-0.3569161E-14)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4457033 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37872615
  Ewald energy   TEWEN  =      -228.89321709
  -Hartree energ DENC   =       -15.67308884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.84318062
  PAW double counting   =       915.18411177     -880.24779582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.74163338
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22131862 eV

  energy without entropy =      -10.22131862  energy(sigma->0) =      -10.22131862


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0213       2 -83.0213
 
 
 
 E-fermi :   6.2499     XC(G=0):  -9.3602     alpha+bet :-12.0365

 val. band max:        5.9829701086   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6655714329   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.6826013243
 Fermi energy:         6.2499339041

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0284      2.00000
      2       5.9830      2.00000
      3       5.9830      2.00000
      4       5.9830      2.00000
      5       8.5058      0.00000
      6       8.5058      0.00000
      7       8.5058      0.00000
      8       9.4194      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6180      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7483      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6180      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7483      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     4 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6180      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7483      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6426      2.00000
      2       0.6180      2.00000
      3       4.9699      2.00000
      4       4.9699      2.00000
      5       7.7483      0.00000
      6       9.4454      0.00000
      7       9.4454      0.00000
      8      13.8536      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9650      2.00000
      3       3.5344      2.00000
      4       3.5344      2.00000
      5       6.6656      0.00000
      6       7.9235      0.00000
      7      13.2492      0.00000
      8      13.2492      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9650      2.00000
      3       3.5344      2.00000
      4       3.5344      2.00000
      5       6.6656      0.00000
      6       7.9235      0.00000
      7      13.2492      0.00000
      8      13.2492      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1129      2.00000
      2       0.9650      2.00000
      3       3.5344      2.00000
      4       3.5344      2.00000
      5       6.6656      0.00000
      6       7.9235      0.00000
      7      13.2492      0.00000
      8      13.2492      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5162      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0731      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5162      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0731      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5162      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0731      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5162      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0731      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5162      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0731      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7402      2.00000
      2      -0.8086      2.00000
      3       1.5162      2.00000
      4       3.8446      2.00000
      5       7.5057      0.00000
      6      11.7671      0.00000
      7      12.4394      0.00000
      8      13.0731      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
 18.393  25.661   0.000   0.000   0.000   0.000   0.000   0.000
 25.661  35.806   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.177  -0.000  -0.000   7.783  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
  0.000   0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.783
  0.000   0.000   7.783  -0.000  -0.000  14.514  -0.000  -0.000
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.514  -0.000
  0.000   0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.514
 total augmentation occupancy for first ion, spin component:           1
  5.861  -2.240  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.240   0.925   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.087   0.000   0.000  -0.690  -0.000  -0.000
 -0.000   0.000   0.000   3.087   0.000  -0.000  -0.690  -0.000
 -0.000   0.000   0.000   0.000   3.087  -0.000  -0.000  -0.690
  0.000  -0.000  -0.690  -0.000  -0.000   0.165   0.000   0.000
  0.000  -0.000  -0.000  -0.690  -0.000   0.000   0.165   0.000
  0.000  -0.000  -0.000  -0.000  -0.690   0.000   0.000   0.165


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


    CHARGE:  cpu time      0.0028: real time      0.0028
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0040: real time      0.0040
    STRESS:  cpu time      0.0383: real time      0.0383
    FORCOR:  cpu time      0.0150: real time      0.0150
    FORHAR:  cpu time      0.0031: real time      0.0031
    MIXING:  cpu time      0.0008: real time      0.0008
    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     3.37873     3.37873     3.37873
  Ewald     -76.29777   -76.29777   -76.29777     0.00000     0.00000     0.00000
  Hartree     5.22436     5.22436     5.22436    -0.00000    -0.00000    -0.00000
  E(xc)     -25.52992   -25.52992   -25.52992    -0.00000    -0.00000    -0.00000
  Local     -29.62147   -29.62148   -29.62149     0.00001     0.00000     0.00001
  n-local    77.20478    77.20478    77.20478     0.00000     0.00000     0.00000
  augment   -11.31785   -11.31784   -11.31784    -0.00001    -0.00000    -0.00001
  Kinetic    58.06100    58.06100    58.06100    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10186     1.10186     1.10186     0.00000     0.00000     0.00000
  in kB      44.29708    44.29704    44.29704     0.00003     0.00001     0.00002
  external pressure =       44.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       39.85
      direct lattice vectors                 reciprocal lattice vectors
     3.834059416  0.000000000  0.000000000     0.260820163 -0.150584601 -0.106479391
     1.917029805  3.320392801  0.000000000    -0.000000000  0.301169187 -0.106479392
     1.917029805  1.106797642  3.130496344    -0.000000000  0.000000000  0.319438163

  length of vectors
     3.834059416  3.834059419  3.834059423     0.319438163  0.319438163  0.319438163


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.266E-05 -.117E-05 -.113E-05   0.148E-05 0.494E-06 0.685E-06   0.919E-06 0.301E-06 0.448E-06   0.354E-08 0.907E-10 0.424E-09
   0.266E-05 0.117E-05 0.113E-05   -.148E-05 -.494E-06 -.685E-06   -.919E-06 -.301E-06 -.448E-06   -.353E-08 -.270E-10 -.431E-09
 -----------------------------------------------------------------------------------------------
   0.949E-11 -.111E-09 -.131E-10   -.426E-15 0.517E-16 -.134E-15   0.264E-09 -.346E-10 -.553E-10   0.535E-11 0.637E-10 -.667E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.000000
      1.91703      1.10680      0.78262         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22131862 eV

  energy  without entropy=      -10.22131862  energy(sigma->0) =      -10.22131862
 d Force = 0.3932753E-15[ 0.388E-15, 0.399E-15]  d Energy =-0.1171952E-07 0.117E-07
 d Force =-0.1100913E-14[-0.111E-14,-0.109E-14]  d Ewald  = 0.6922741E-06-0.692E-06
 


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


    POTLOK:  cpu time      0.0555: real time      0.0555


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


 NEBCELL: dcell_prev:
 -0.121748814566226       2.000000000000000E-016  0.000000000000000E+000
 -6.087450419052942E-002 -0.105437513680378       1.000000000000000E-016
 -6.087450436557762E-002 -3.514587997273599E-002 -9.940743099649785E-002
 NEBCELL: dcell_next:
  0.125738558849066       1.000000000000000E-016  0.000000000000000E+000
  6.286918251711637E-002  0.108892838813151       1.000000000000000E-016
  6.286918234206818E-002  3.629757085844010E-002  0.102665163219871     
 NEBCELL: havg_prev:
   3.77318500851249       6.999999999999999E-016  3.000000000000000E-016
   1.88659255270995        3.26767404424311       5.000000000000000E-017
   1.88659255279748        1.08922470245401        3.08079262874378     
 NEBCELL: havg_next:
   3.89692869522013       6.500000000000000E-016  3.000000000000000E-016
   1.94846439606378        3.37483922048987       5.000000000000000E-017
   1.94846439615130        1.12494642786960        3.18182892585197     
 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : T
 NEBCELL: average strain previous image
     -0.03228      0.00000      0.00000
     -0.00000     -0.03228      0.00000
     -0.00000     -0.00000     -0.03228
 NEBCELL: average strain next image
      0.03227      0.00000     -0.00000
     -0.00000      0.03227      0.00000
     -0.00000     -0.00000      0.03227
 NEBCELL: distance previous image
     -0.12394      0.00000      0.00000
     -0.00000     -0.12394      0.00000
     -0.00000     -0.00000     -0.12394
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: distance next image
      0.12394      0.00000     -0.00000
     -0.00000      0.12394      0.00000
     -0.00000     -0.00000      0.12394
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.003223    0.234412
 NEBCELL: Jacobian
      3.84004
 NEBCELL: tangent
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
 NEBCELL: force perp
      0.00000      0.00000      0.00000
     -0.00000     -0.00000      0.00000
     -0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: springs
     -0.00001      0.00000      0.00000
     -0.00000     -0.00001      0.00000
     -0.00000     -0.00000     -0.00001
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: force vector
     -0.00001      0.00000      0.00000
     -0.00000     -0.00001      0.00000
     -0.00000      0.00000     -0.00001
     -0.00000     -0.00000     -0.00000
      0.00000      0.00000      0.00000
 NEBCELL: stress
     -0.00001      0.00000      0.00000
     -0.00000     -0.00001      0.00000
     -0.00000      0.00000     -0.00001

 NEB: Tangent
 ----------------------------------------------
      0.52898      0.45030      0.13197
     -0.52898     -0.45030     -0.13197

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.000000    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000    0.000002
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000001


 NEBCELL: Cell Tangent
 ----------------------------------------------
      0.57735     -0.00000     -0.00000
      0.00000      0.57735     -0.00000
      0.00000      0.00000      0.57735
      0.00000      0.00000      0.00000
     -0.00000     -0.00000     -0.00000

 NEBCELL: par spring, perp REAL, dneb     0.000025    0.000001    0.000000
 NEBCELL: distance to prev, next image, angle between     0.214667    0.214662  179.999912
 NEBCELL: projections on tangent (spring, REAL)    -0.000025    0.496993

 stress matrix after NEB project (eV)
     -0.00001      0.00000      0.00000
     -0.00000     -0.00001      0.00000
     -0.00000      0.00000     -0.00001
  FORCES: max atom, RMS     0.000001    0.000001
  FORCE total and by dimension    0.000001    0.000000
  Stress total and by dimension    0.000025    0.000015
 
 OPT: Flag T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02798
 OPT: FIRE, alpha         0.10000


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


     LOOP+:  cpu time      0.3913: real time      0.3932
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    33898. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        631. kBytes
   fftplans                                :       1024. kBytes
   grid                                    :       1926. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :        311. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       26.964
                            User time (sec):       23.194
                          System time (sec):        3.770
                         Elapsed time (sec):       27.404
  
                   Maximum memory used (kb):      110384.
                   Average memory used (kb):          N/A
  
                          Minor page faults:         9545
                          Major page faults:            1
                 Voluntary context switches:         1819
