 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.13  04:56:59
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = nh3-vtst-lanczos
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   NSW = 100
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 0
   IBRION = 3
   POTIM = 0
   ICHAIN = 3
   IOPT = 2
   SDR = 0.01
   SLTOL = 0.01
   SNL = 10
   MAXMOVE = 0.1
   TIMESTEP = 0.1

 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
   SHA256 =  030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6 H/POTCAR              
   COPYR  = (c) Copyright 15Jun2001 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 =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            3
   number of lm-projection operators is LMMAX =            5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   SHA256 =  e053789ff3a61a86a1b75d8a110fcc91f86041011e7b0817c7c99e4e8a6349d7 N/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 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 =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  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 H 15Jun2001                   :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0008 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0116 (will be added to EATOM!!)
 
 
 POSCAR: H  N
  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 Conjugate-Gradient optimizer
 OPT: CG, Init
 OPT: CG, FDSTEP      0.005000
 OPT: CG, MAXMOVE      0.100000
 
 CHAIN: Read ICHAIN             3
 
 POSCAR: H  N
  positions in direct lattice
  No initial velocities read in
 CHAIN: Running the Lanczos method
 


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


 ion  position               nearest neighbor table
   1  0.500  0.559  0.498-   4 0.94
   2  0.568  0.441  0.498-   4 0.94
   3  0.432  0.441  0.498-   4 0.94
   4  0.500  0.480  0.502-   2 0.94   3 0.94   1 0.94
 

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 :    1728.0000

  direct lattice vectors                    reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333

  position of ions in fractional coordinates (direct lattice)
     0.500000000  0.558733167  0.498333333
     0.567819250  0.441266833  0.498333333
     0.432180750  0.441266833  0.498333333
     0.500000000  0.480422250  0.501666667

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

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

 
 
 KPOINTS: Gamma                                   

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083333333  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.083333333  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.083333333     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083333333  0.083333333  0.083333333

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 884736
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6499
   dimension x,y,z NGX =    96 NGY =   96 NGZ =   96
   dimension x,y,z NGXF=   192 NGYF=  192 NGZF=  192
   support grid    NGXF=   192 NGYF=  192 NGZF=  192
   ions per type =               3   1
   NGX,Y,Z   is equivalent  to a cutoff of  13.30, 13.30, 13.30 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.60, 26.60, 26.60 a.u.

 SYSTEM =  nh3-vtst-lanczos                        
 POSCAR =  H  N                                    

 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  =  550.0 eV  40.42 Ry    6.36 a.u.  22.95 22.95 22.95*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      3    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.0000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.00E+00 mass=  -0.329E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   1.00 14.00
  Ionic Valenz
   ZVAL   =   1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  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-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     432.00      2915.28
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.272850  0.515611  1.012913  0.074447
  Thomas-Fermi vector in A             =   1.113822
 
 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  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 
 k-points in units of 2pi/SCALE and weight: Gamma                                   
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Gamma                                   
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.55873317  0.49833333
   0.56781925  0.44126683  0.49833333
   0.43218075  0.44126683  0.49833333
   0.50000000  0.48042225  0.50166667
 
 position of ions in cartesian coordinates  (Angst):
   6.00000000  6.70479800  5.98000000
   6.81383100  5.29520200  5.98000000
   5.18616900  5.29520200  5.98000000
   6.00000000  5.76506700  6.02000000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   50685

 maximum and minimum number of plane-waves per node :     50685    50685

 maximum number of plane-waves:     50685
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   22   IZMAX=   22
   IXMIN=  -22   IYMIN=  -22   IZMIN=  -22


 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   724376. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       9731. kBytes
   fftplans                                :     243296. kBytes
   grid                                    :     434847. kBytes
   one-center                              :         12. kBytes
   wavefun                                 :       6490. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 45   NGZ = 45
  (NGX  =192   NGY  =192   NGZ  =192)
  gives a total of  91125 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          6118 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.148
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0024: real time      0.0024


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




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


    POTLOK:  cpu time      0.1729: real time      0.1761
    SETDIJ:  cpu time      0.1320: real time      0.1323
     EDDAV:  cpu time      0.2902: real time      0.2916
       DOS:  cpu time      0.0003: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.5954: real time      0.6006

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5445473E+02  (-0.1949091E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -347.75430591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.94169399
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -73.25264224
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        54.45473223 eV

  energy without entropy =       54.45473223  energy(sigma->0) =       54.45473223


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




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


     EDDAV:  cpu time      0.0492: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0493: real time      0.0494

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6038577E+02  (-0.6038577E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -347.75430591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.94169399
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.63840767
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.93103320 eV

  energy without entropy =       -5.93103320  energy(sigma->0) =       -5.93103320


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




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


     EDDAV:  cpu time      0.0366: real time      0.0366
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0367: real time      0.0367

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1626104E+02  (-0.1626104E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -347.75430591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.94169399
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.89944524
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.19207077 eV

  energy without entropy =      -22.19207077  energy(sigma->0) =      -22.19207077


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




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


     EDDAV:  cpu time      0.0366: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0367: real time      0.0367

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9828081E+00  (-0.9828081E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -347.75430591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.94169399
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -150.88225333
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.17487885 eV

  energy without entropy =      -23.17487885  energy(sigma->0) =      -23.17487885


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




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


     EDDAV:  cpu time      0.0615: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2936: real time      0.2937
    MIXING:  cpu time      0.1738: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      0.5291: real time      0.5292

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1302362E-01  (-0.1302362E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.4678033 magnetization 

 Broyden mixing:
  rms(total) = 0.10602E+01    rms(broyden)= 0.10597E+01
  rms(prec ) = 0.13373E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -347.75430591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.94169399
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -150.89527695
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.18790248 eV

  energy without entropy =      -23.18790248  energy(sigma->0) =      -23.18790248


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




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


    POTLOK:  cpu time      0.0941: real time      0.0941
    SETDIJ:  cpu time      0.1323: real time      0.1323
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1977: real time      0.1977
    MIXING:  cpu time      0.1737: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      0.6349: real time      0.6350

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3761934E+01  (-0.1400856E+01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3746160 magnetization 

 Broyden mixing:
  rms(total) = 0.45856E+00    rms(broyden)= 0.45847E+00
  rms(prec ) = 0.52346E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0519
  1.0519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -375.78672221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.55571915
  PAW double counting   =       374.71399869     -376.25494318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -120.39162460
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42596831 eV

  energy without entropy =      -19.42596831  energy(sigma->0) =      -19.42596831


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




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


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1324: real time      0.1324
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1940: real time      0.1941
    MIXING:  cpu time      0.1742: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time      0.6312: real time      0.6314

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2819207E+00  (-0.8584483E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3559314 magnetization 

 Broyden mixing:
  rms(total) = 0.29633E+00    rms(broyden)= 0.29631E+00
  rms(prec ) = 0.32457E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8346
  1.2142  2.4551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -384.82405579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.12005677
  PAW double counting   =       513.84089063     -515.48419336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.53434974
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.14404764 eV

  energy without entropy =      -19.14404764  energy(sigma->0) =      -19.14404764


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




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


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1322: real time      0.1322
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1953: real time      0.1954
    MIXING:  cpu time      0.1753: real time      0.1753
    --------------------------------------------
      LOOP:  cpu time      0.6455: real time      0.6457

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1244507E+00  (-0.1343796E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3562581 magnetization 

 Broyden mixing:
  rms(total) = 0.44989E-01    rms(broyden)= 0.44978E-01
  rms(prec ) = 0.59988E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4347
  2.3334  1.1766  0.7940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -391.02310464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.57204321
  PAW double counting   =       724.72304050     -726.43051321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.59866668
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.01959698 eV

  energy without entropy =      -19.01959698  energy(sigma->0) =      -19.01959698


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1322: real time      0.1322
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1905: real time      0.1905
    MIXING:  cpu time      0.1759: real time      0.1759
    --------------------------------------------
      LOOP:  cpu time      0.6288: real time      0.6290

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2172399E-02  (-0.1081090E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3537874 magnetization 

 Broyden mixing:
  rms(total) = 0.24688E-01    rms(broyden)= 0.24680E-01
  rms(prec ) = 0.38831E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8377
  1.0737  1.0737  2.6016  2.6016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -391.85485795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.60772806
  PAW double counting   =       716.92625602     -718.63729338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -104.79686118
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.01742458 eV

  energy without entropy =      -19.01742458  energy(sigma->0) =      -19.01742458


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




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


    POTLOK:  cpu time      0.0938: real time      0.0938
    SETDIJ:  cpu time      0.1322: real time      0.1323
     EDDAV:  cpu time      0.0371: real time      0.0371
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1965: real time      0.1966
    MIXING:  cpu time      0.1789: real time      0.1790
    --------------------------------------------
      LOOP:  cpu time      0.6385: real time      0.6388

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2861890E-04  (-0.6053416E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3537564 magnetization 

 Broyden mixing:
  rms(total) = 0.13451E-01    rms(broyden)= 0.13451E-01
  rms(prec ) = 0.18613E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7352
  3.1419  2.3768  1.1975  0.9799  0.9799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -393.39441650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65381417
  PAW double counting   =       692.95635477     -694.65883667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -103.31197282
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.01745320 eV

  energy without entropy =      -19.01745320  energy(sigma->0) =      -19.01745320


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




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


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1322: real time      0.1322
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2108: real time      0.2109
    MIXING:  cpu time      0.1795: real time      0.1795
    --------------------------------------------
      LOOP:  cpu time      0.6778: real time      0.6780

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5784143E-03  (-0.3372967E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3524101 magnetization 

 Broyden mixing:
  rms(total) = 0.78295E-02    rms(broyden)= 0.78237E-02
  rms(prec ) = 0.12497E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9056
  3.7695  2.4611  2.1163  1.1017  1.1017  0.8832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -394.04219092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.68700729
  PAW double counting   =       699.63789678     -701.34525524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.69309336
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.01803162 eV

  energy without entropy =      -19.01803162  energy(sigma->0) =      -19.01803162


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




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


    POTLOK:  cpu time      0.1064: real time      0.1064
    SETDIJ:  cpu time      0.1324: real time      0.1324
     EDDAV:  cpu time      0.0371: real time      0.0371
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1902: real time      0.1902
    MIXING:  cpu time      0.1809: real time      0.1809
    --------------------------------------------
      LOOP:  cpu time      0.6470: real time      0.6471

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6528418E-02  (-0.1786871E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3527929 magnetization 

 Broyden mixing:
  rms(total) = 0.20759E-02    rms(broyden)= 0.20756E-02
  rms(prec ) = 0.47613E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0189
  4.3916  3.1147  2.3707  1.1645  1.0947  1.0947  0.9012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -394.19818153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.67808123
  PAW double counting   =       701.71918253     -703.42543775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.53580836
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.02456003 eV

  energy without entropy =      -19.02456003  energy(sigma->0) =      -19.02456003


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




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


    POTLOK:  cpu time      0.0958: real time      0.0959
    SETDIJ:  cpu time      0.1323: real time      0.1323
     EDDAV:  cpu time      0.0370: real time      0.0371
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2294: real time      0.2294
    MIXING:  cpu time      0.1833: real time      0.1834
    --------------------------------------------
      LOOP:  cpu time      0.6779: real time      0.6781

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2968260E-02  (-0.7196990E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3525973 magnetization 

 Broyden mixing:
  rms(total) = 0.32191E-02    rms(broyden)= 0.32185E-02
  rms(prec ) = 0.41325E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2843
  5.5219  3.2377  3.0995  2.3251  1.1594  1.0380  1.0380  0.8548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -394.24340340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.67512383
  PAW double counting   =       703.09983719     -704.80663767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.49005209
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.02752829 eV

  energy without entropy =      -19.02752829  energy(sigma->0) =      -19.02752829


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




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


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1323: real time      0.1323
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1899: real time      0.1900
    MIXING:  cpu time      0.1843: real time      0.1844
    --------------------------------------------
      LOOP:  cpu time      0.6620: real time      0.6622

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2002775E-02  (-0.5500132E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3524053 magnetization 

 Broyden mixing:
  rms(total) = 0.15301E-02    rms(broyden)= 0.15290E-02
  rms(prec ) = 0.21777E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2681
  6.3199  3.8593  2.5041  2.2749  1.4065  1.0911  1.0911  0.9332  0.9332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -394.30518183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.67470394
  PAW double counting   =       701.39487387     -703.10136875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.43016214
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.02953107 eV

  energy without entropy =      -19.02953107  energy(sigma->0) =      -19.02953107


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




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


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1330: real time      0.1330
     EDDAV:  cpu time      0.0371: real time      0.0371
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1934: real time      0.1934
    MIXING:  cpu time      0.1872: real time      0.1872
    --------------------------------------------
      LOOP:  cpu time      0.6443: real time      0.6444

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2643088E-03  (-0.4484713E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3525417 magnetization 

 Broyden mixing:
  rms(total) = 0.35893E-03    rms(broyden)= 0.35883E-03
  rms(prec ) = 0.91492E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4746
  7.2674  4.5444  3.1247  2.3228  2.3228  0.8787  1.1313  1.1313  1.0112  1.0112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -394.24394509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.67071343
  PAW double counting   =       701.49432028     -703.20049634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.48799150
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.02979538 eV

  energy without entropy =      -19.02979538  energy(sigma->0) =      -19.02979538


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




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


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1326: real time      0.1326
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1938: real time      0.1938
    MIXING:  cpu time      0.1887: real time      0.1887
    --------------------------------------------
      LOOP:  cpu time      0.6457: real time      0.6459

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3127433E-03  (-0.4402451E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3525664 magnetization 

 Broyden mixing:
  rms(total) = 0.47081E-03    rms(broyden)= 0.47072E-03
  rms(prec ) = 0.63320E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4529
  7.8020  4.6968  3.2209  2.5525  2.2861  1.3207  1.1250  1.1250  0.9928  0.9928
  0.8668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -394.23704089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.66998570
  PAW double counting   =       701.17574642     -702.88182124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.49458196
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03010812 eV

  energy without entropy =      -19.03010812  energy(sigma->0) =      -19.03010812


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




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


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1323: real time      0.1323
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1966: real time      0.1966
    MIXING:  cpu time      0.1911: real time      0.1912
    --------------------------------------------
      LOOP:  cpu time      0.6622: real time      0.6625

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6978678E-04  (-0.3906119E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3525505 magnetization 

 Broyden mixing:
  rms(total) = 0.20528E-03    rms(broyden)= 0.20526E-03
  rms(prec ) = 0.30842E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6164
  8.5208  5.3582  3.6941  2.9105  2.4702  2.2982  1.0976  1.0976  1.1089  0.9848
  0.9848  0.8703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -394.23923843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.66991818
  PAW double counting   =       701.23709295     -702.94320442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.49235003
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03017791 eV

  energy without entropy =      -19.03017791  energy(sigma->0) =      -19.03017791


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




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


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1321: real time      0.1321
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1902: real time      0.1902
    MIXING:  cpu time      0.1942: real time      0.1942
    --------------------------------------------
      LOOP:  cpu time      0.6472: real time      0.6473

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4649949E-04  (-0.2213865E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3525335 magnetization 

 Broyden mixing:
  rms(total) = 0.15906E-03    rms(broyden)= 0.15904E-03
  rms(prec ) = 0.18335E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6593
  8.9508  5.8572  4.0911  2.9175  2.3387  2.1600  2.1600  1.0955  1.0955  1.1033
  0.9646  0.9646  0.8717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -394.24924548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.67046637
  PAW double counting   =       701.46416717     -703.17038001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.48283631
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03022441 eV

  energy without entropy =      -19.03022441  energy(sigma->0) =      -19.03022441


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




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


    POTLOK:  cpu time      0.0963: real time      0.0964
    SETDIJ:  cpu time      0.1323: real time      0.1324
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2086: real time      0.2087
    MIXING:  cpu time      0.1961: real time      0.1961
    --------------------------------------------
      LOOP:  cpu time      0.6704: real time      0.6706

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1037819E-04  (-0.3407906E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3525408 magnetization 

 Broyden mixing:
  rms(total) = 0.30575E-04    rms(broyden)= 0.30566E-04
  rms(prec ) = 0.51891E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6359
  9.3676  6.1029  4.2203  3.1561  2.4817  2.2886  1.8775  1.3416  1.1121  1.0741
  1.0741  0.8691  0.9682  0.9682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -394.24766695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.67033551
  PAW double counting   =       701.37848488     -703.08466105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.48433102
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03023479 eV

  energy without entropy =      -19.03023479  energy(sigma->0) =      -19.03023479


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




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


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1322: real time      0.1322
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1894: real time      0.1894
    MIXING:  cpu time      0.2324: real time      0.2325
    --------------------------------------------
      LOOP:  cpu time      0.6843: real time      0.6845

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3609388E-05  (-0.8973508E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3525367 magnetization 

 Broyden mixing:
  rms(total) = 0.28939E-04    rms(broyden)= 0.28936E-04
  rms(prec ) = 0.40561E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6302
  9.6143  6.4085  4.5228  3.3166  2.5934  2.3557  2.1972  1.2994  1.2438  1.0832
  1.0832  0.8749  0.9701  0.9446  0.9446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -394.24817389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.67037028
  PAW double counting   =       701.38655070     -703.09274170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.48384763
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03023839 eV

  energy without entropy =      -19.03023839  energy(sigma->0) =      -19.03023839


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




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


    POTLOK:  cpu time      0.1051: real time      0.1052
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0371: real time      0.0371
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1932: real time      0.1933
    MIXING:  cpu time      0.2024: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time      0.6682: real time      0.6683

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1563808E-05  (-0.3342221E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3525385 magnetization 

 Broyden mixing:
  rms(total) = 0.14887E-04    rms(broyden)= 0.14885E-04
  rms(prec ) = 0.21196E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6834
  9.8194  6.6145  4.7187  3.7891  3.0477  2.4447  2.3568  2.0419  1.1392  1.1392
  1.0420  1.0420  1.0173  0.8745  0.9233  0.9233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -394.24786617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.67034857
  PAW double counting   =       701.37050869     -703.07668993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.48414495
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03023996 eV

  energy without entropy =      -19.03023996  energy(sigma->0) =      -19.03023996


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




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


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1957: real time      0.1958
    MIXING:  cpu time      0.2048: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time      0.6617: real time      0.6619

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1115351E-05  (-0.2462489E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3525393 magnetization 

 Broyden mixing:
  rms(total) = 0.90824E-05    rms(broyden)= 0.90806E-05
  rms(prec ) = 0.11593E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7058
  9.8500  6.7880  4.8686  4.1631  2.9787  2.4978  2.4978  2.3149  2.0181  1.1549
  1.0887  1.0887  1.0228  0.9600  0.8802  0.9233  0.9026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -394.24729732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.67032565
  PAW double counting   =       701.37102527     -703.07720316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.48469536
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03024107 eV

  energy without entropy =      -19.03024107  energy(sigma->0) =      -19.03024107


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2612: real time      0.2612

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3703026E-06  (-0.5885639E-09)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3525393 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.60435617
  -Hartree energ DENC   =      -394.24716904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.67032079
  PAW double counting   =       701.37561087     -703.08179042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.48481749
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03024144 eV

  energy without entropy =      -19.03024144  energy(sigma->0) =      -19.03024144


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -44.0585       2 -44.0587       3 -44.0587       4 -72.5103
 
 
 
 E-fermi :  -5.1762     XC(G=0):  -0.3896     alpha+bet : -0.0982

 val. band max:       -5.4365490869   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.5625906404   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8739584465
 Fermi energy:        -5.1761723738

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3356      2.00000
      2     -12.2352      2.00000
      3     -12.2351      2.00000
      4      -5.4365      2.00000
      5      -0.5626      0.00000
      6       0.4707      0.00000
      7       0.6513      0.00000
      8       0.6531      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
 -2.367  -4.085   0.016  -0.001   0.000
 -4.085  -6.966   0.033  -0.001   0.000
  0.016   0.033  -0.291  -0.001   0.000
 -0.001  -0.001  -0.001  -0.325   0.000
  0.000   0.000   0.000   0.000  -0.324
 total augmentation occupancy for first ion, spin component:            1
  3.838  -0.678  -0.751   0.030  -0.000
 -0.678   0.150   0.127  -0.006   0.000
 -0.751   0.127   0.148  -0.004   0.000
  0.030  -0.006  -0.004   0.049  -0.000
 -0.000   0.000   0.000  -0.000   0.019


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


    CHARGE:  cpu time      0.2870: real time      0.2871
    FORLOC:  cpu time      0.0276: real time      0.0276
    FORNL :  cpu time      0.0314: real time      0.0315
    STRESS:  cpu time      0.2891: real time      0.2891
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.2027: real time      0.2027
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      91.84506    91.84467   -36.08541    -0.00000     0.00016     0.00000
  Hartree   138.88528   138.88499   116.47721    -0.00000     0.00011     0.00000
  E(xc)     -31.57287   -31.57286   -32.00620    -0.00000    -0.00000    -0.00000
  Local    -291.41800  -291.41738  -179.57886     0.00000    -0.00026    -0.00000
  n-local   -25.24582   -25.24607   -26.82940    -0.00000     0.00002     0.00000
  augment     1.17747     1.17717     2.19895     0.00000     0.00003    -0.00000
  Kinetic   121.25773   121.25802   155.66691     0.00000    -0.00003    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.06246     5.06214    -0.02320    -0.00000     0.00003    -0.00000
  in kB       4.69384     4.69354    -0.02151    -0.00000     0.00002    -0.00000
  external pressure =        3.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.907E-07 -.775E+02 0.290E+01   -.168E-14 0.905E+02 -.345E+01   0.220E-07 -.929E+01 0.346E+00   -.107E-06 0.308E-04 -.105E-04
   -.672E+02 0.388E+02 0.290E+01   0.783E+02 -.452E+02 -.345E+01   -.805E+01 0.465E+01 0.346E+00   0.265E-04 -.160E-04 -.104E-04
   0.672E+02 0.388E+02 0.290E+01   -.783E+02 -.452E+02 -.345E+01   0.805E+01 0.465E+01 0.346E+00   -.266E-04 -.160E-04 -.104E-04
   0.546E-06 -.454E-02 -.618E+01   -.892E-14 0.557E-02 0.104E+02   0.575E-06 -.156E-02 -.357E+01   -.934E-06 -.555E-05 -.101E-03
 -----------------------------------------------------------------------------------------------
   0.728E-06 0.140E-02 0.253E+01   0.529E-14 -.104E-13 -.178E-14   0.606E-06 -.178E-02 -.253E+01   -.113E-05 -.675E-05 -.132E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.70480      5.98000        -0.000000      3.618296     -0.205272
      6.81383      5.29520      5.98000         3.133530     -1.808932     -0.205287
      5.18617      5.29520      5.98000        -3.133530     -1.808932     -0.205287
      6.00000      5.76507      6.02000         0.000000     -0.000432      0.615846
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000382     -0.000076


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.03024144 eV

  energy  without entropy=      -19.03024144  energy(sigma->0) =      -19.03024144
 


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


    POTLOK:  cpu time      0.2523: real time      0.2524


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


 stress matrix after NEB project (eV)
      5.06246     -0.00000     -0.00000
     -0.00000      5.06214      0.00003
     -0.00000      0.00003     -0.02320
  FORCES: max atom, RMS     3.624114    3.153579
  FORCE total and by dimension    6.307158    3.618296
  Stress total and by dimension    7.159212    5.062462
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0008: real time      0.0042
    WAVPRE:  cpu time      0.4260: real time      0.4262
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time     14.4999: real time     14.5146


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




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


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1901: real time      0.1902
    MIXING:  cpu time      0.1712: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      0.6228: real time      0.6229

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3966155E-02  (-0.3354614E-02)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3528284 magnetization 

 Broyden mixing:
  rms(total) = 0.73963E-02    rms(broyden)= 0.73845E-02
  rms(prec ) = 0.80114E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.67028475
  -Hartree energ DENC   =      -394.27685203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.67185784
  PAW double counting   =       701.37585185     -703.08203270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.51863231
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.02627492 eV

  energy without entropy =      -19.02627492  energy(sigma->0) =      -19.02627492


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




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


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0373: real time      0.0374
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1933: real time      0.1934
    MIXING:  cpu time      0.1721: real time      0.1721
    --------------------------------------------
      LOOP:  cpu time      0.6278: real time      0.6280

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2676381E-04  (-0.5366000E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3527794 magnetization 

 Broyden mixing:
  rms(total) = 0.40565E-02    rms(broyden)= 0.40543E-02
  rms(prec ) = 0.45055E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7224
  1.7224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.67028475
  -Hartree energ DENC   =      -394.29356605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.67279059
  PAW double counting   =       701.51327704     -703.21984081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.50249488
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.02630168 eV

  energy without entropy =      -19.02630168  energy(sigma->0) =      -19.02630168


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




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


    POTLOK:  cpu time      0.0940: real time      0.0941
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2035: real time      0.2035
    MIXING:  cpu time      0.1732: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      0.6388: real time      0.6389

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1291875E-04  (-0.2282189E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3527435 magnetization 

 Broyden mixing:
  rms(total) = 0.13472E-02    rms(broyden)= 0.13469E-02
  rms(prec ) = 0.16132E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7871
  1.0475  2.5267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.67028475
  -Hartree energ DENC   =      -394.30324815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.67332567
  PAW double counting   =       701.71881604     -703.42565906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.49305570
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.02628876 eV

  energy without entropy =      -19.02628876  energy(sigma->0) =      -19.02628876


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




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


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1314: real time      0.1315
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1902: real time      0.1902
    MIXING:  cpu time      0.1744: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      0.6386: real time      0.6388

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1260710E-04  (-0.4865999E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3527528 magnetization 

 Broyden mixing:
  rms(total) = 0.25100E-03    rms(broyden)= 0.25088E-03
  rms(prec ) = 0.51377E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6271
  2.5403  0.9191  1.4219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.67028475
  -Hartree energ DENC   =      -394.30023442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.67317091
  PAW double counting   =       701.80897323     -703.51586793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.49585038
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.02627616 eV

  energy without entropy =      -19.02627616  energy(sigma->0) =      -19.02627616


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




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


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2744: real time      0.2745

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8236788E-06  (-0.2056928E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3527528 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.67028475
  -Hartree energ DENC   =      -394.29899624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.67310315
  PAW double counting   =       701.82000167     -703.52688322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.49703477
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.02627698 eV

  energy without entropy =      -19.02627698  energy(sigma->0) =      -19.02627698


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -44.0623       2 -44.0626       3 -44.0626       4 -72.5099
 
 
 
 E-fermi :  -5.1752     XC(G=0):  -0.3949     alpha+bet : -0.0982

 val. band max:       -5.4342413438   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.5591858226   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8750555212
 Fermi energy:        -5.1751913911

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3358      2.00000
      2     -12.2393      2.00000
      3     -12.2392      2.00000
      4      -5.4342      2.00000
      5      -0.5592      0.00000
      6       0.4521      0.00000
      7       0.6527      0.00000
      8       0.6546      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
 -2.367  -4.085   0.016  -0.000  -0.000
 -4.085  -6.966   0.033  -0.001  -0.000
  0.016   0.033  -0.291  -0.001   0.000
 -0.000  -0.001  -0.001  -0.325  -0.000
 -0.000  -0.000   0.000  -0.000  -0.324
 total augmentation occupancy for first ion, spin component:            1
  3.838  -0.678  -0.752   0.025   0.000
 -0.678   0.150   0.128  -0.005  -0.000
 -0.752   0.128   0.148  -0.003  -0.000
  0.025  -0.005  -0.003   0.049   0.000
  0.000  -0.000  -0.000   0.000   0.019


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


    CHARGE:  cpu time      0.2302: real time      0.2303
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0317: real time      0.0317
    STRESS:  cpu time      0.2884: real time      0.2886
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1849: real time      0.1849
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      91.94407    91.94368   -36.21749     0.00000     0.00013     0.00000
  Hartree   138.91386   138.91357   116.47346    -0.00000     0.00009     0.00000
  E(xc)     -31.57558   -31.57557   -32.00957     0.00000    -0.00000    -0.00000
  Local    -291.50927  -291.50865  -179.48722     0.00000    -0.00022    -0.00000
  n-local   -25.25806   -25.25831   -26.83975    -0.00000     0.00001     0.00000
  augment     1.17721     1.17691     2.20089    -0.00000     0.00003    -0.00000
  Kinetic   121.26164   121.26193   155.71568     0.00000    -0.00003    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.08747     5.08714    -0.03041     0.00000     0.00003    -0.00000
  in kB       4.71703     4.71672    -0.02820     0.00000     0.00002    -0.00000
  external pressure =        3.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.320E-08 -.776E+02 0.240E+01   -.168E-14 0.905E+02 -.286E+01   0.586E-09 -.930E+01 0.286E+00   -.411E-08 0.174E-03 0.130E-02
   -.672E+02 0.388E+02 0.240E+01   0.784E+02 -.453E+02 -.286E+01   -.806E+01 0.465E+01 0.286E+00   0.151E-03 -.877E-04 0.130E-02
   0.672E+02 0.388E+02 0.240E+01   -.784E+02 -.453E+02 -.286E+01   0.806E+01 0.465E+01 0.286E+00   -.151E-03 -.877E-04 0.130E-02
   0.443E-07 -.454E-02 -.511E+01   -.892E-14 0.557E-02 0.857E+01   0.102E-07 -.156E-02 -.295E+01   -.552E-07 -.542E-05 0.715E-02
 -----------------------------------------------------------------------------------------------
   0.459E-07 0.141E-02 0.208E+01   -.892E-14 0.726E-14 0.178E-14   0.866E-08 -.178E-02 -.209E+01   -.641E-07 -.649E-05 0.110E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.70480      5.98573         0.000000      3.635579     -0.169948
      6.81383      5.29520      5.98573         3.148495     -1.817575     -0.169962
      5.18617      5.29520      5.98573        -3.148495     -1.817575     -0.169962
      6.00000      5.76507      6.01876         0.000000     -0.000428      0.509872
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000385     -0.000750


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.02627698 eV

  energy  without entropy=      -19.02627698  energy(sigma->0) =      -19.02627698
 d Force =-0.3920904E-02[-0.355E-02,-0.429E-02]  d Energy =-0.3964464E-02 0.436E-04
 d Force =-0.6592587E-01[-0.597E-01,-0.722E-01]  d Ewald  =-0.6592858E-01 0.271E-05
 


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


    POTLOK:  cpu time      0.3077: real time      0.3077


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


 stress matrix after NEB project (eV)
      5.08747      0.00000     -0.00000
      0.00000      5.08714      0.00003
     -0.00000      0.00003     -0.03041
  FORCES: max atom, RMS     3.639549    3.162169
  FORCE total and by dimension    6.324338    3.635579
  Stress total and by dimension    7.194598    5.087470
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0012
    WAVPRE:  cpu time      0.4275: real time      0.4277
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0119: real time      0.0119
     LOOP+:  cpu time      4.6321: real time      4.6348


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




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


    POTLOK:  cpu time      0.1080: real time      0.1081
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1904: real time      0.1907
    MIXING:  cpu time      0.1711: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      0.6382: real time      0.6386

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1687278E-01  (-0.4347636E-01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3516109 magnetization 

 Broyden mixing:
  rms(total) = 0.12783E-01    rms(broyden)= 0.12626E-01
  rms(prec ) = 0.14018E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.22655410
  -Hartree energ DENC   =      -394.07451921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.66134366
  PAW double counting   =       701.82286056     -703.52974715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.28288857
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04314894 eV

  energy without entropy =      -19.04314894  energy(sigma->0) =      -19.04314894


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




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


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1311: real time      0.1312
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1953: real time      0.1953
    MIXING:  cpu time      0.1720: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      0.6289: real time      0.6292

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4202468E-03  (-0.6290916E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3518945 magnetization 

 Broyden mixing:
  rms(total) = 0.81636E-02    rms(broyden)= 0.81568E-02
  rms(prec ) = 0.91805E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0780
  1.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.22655410
  -Hartree energ DENC   =      -393.98502105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65626395
  PAW double counting   =       701.24482746     -702.95019571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.36924560
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04356918 eV

  energy without entropy =      -19.04356918  energy(sigma->0) =      -19.04356918


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




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


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1939: real time      0.1939
    MIXING:  cpu time      0.1730: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      0.6407: real time      0.6409

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3327099E-04  (-0.2540676E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3520772 magnetization 

 Broyden mixing:
  rms(total) = 0.41038E-02    rms(broyden)= 0.41033E-02
  rms(prec ) = 0.45290E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4723
  0.9797  1.9648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.22655410
  -Hartree energ DENC   =      -393.94530216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65398867
  PAW double counting   =       700.49262506     -702.19736140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.40728786
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04353591 eV

  energy without entropy =      -19.04353591  energy(sigma->0) =      -19.04353591


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




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


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1932: real time      0.1934
    MIXING:  cpu time      0.2111: real time      0.2112
    --------------------------------------------
      LOOP:  cpu time      0.6657: real time      0.6660

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2332560E-04  (-0.8911151E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3520358 magnetization 

 Broyden mixing:
  rms(total) = 0.11371E-02    rms(broyden)= 0.11370E-02
  rms(prec ) = 0.12220E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4548
  2.3591  1.0026  1.0026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.22655410
  -Hartree energ DENC   =      -393.95811119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65461823
  PAW double counting   =       699.79956805     -701.50417361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.39526250
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04355924 eV

  energy without entropy =      -19.04355924  energy(sigma->0) =      -19.04355924


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




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


    POTLOK:  cpu time      0.0957: real time      0.0958
    SETDIJ:  cpu time      0.1524: real time      0.1525
     EDDAV:  cpu time      0.0378: real time      0.0379
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2129: real time      0.2129
    MIXING:  cpu time      0.1783: real time      0.1785
    --------------------------------------------
      LOOP:  cpu time      0.6774: real time      0.6777

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7934504E-05  (-0.1629218E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3520412 magnetization 

 Broyden mixing:
  rms(total) = 0.73425E-03    rms(broyden)= 0.73406E-03
  rms(prec ) = 0.81628E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5575
  2.6626  1.3863  1.3863  0.7949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.22655410
  -Hartree energ DENC   =      -393.95440034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65442948
  PAW double counting   =       699.51695790     -701.22144365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.39891233
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04356717 eV

  energy without entropy =      -19.04356717  energy(sigma->0) =      -19.04356717


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




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


    POTLOK:  cpu time      0.0946: real time      0.0947
    SETDIJ:  cpu time      0.1401: real time      0.1401
     EDDAV:  cpu time      0.0376: real time      0.0376
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1993: real time      0.1993
    MIXING:  cpu time      0.1757: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time      0.6474: real time      0.6484

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3728297E-05  (-0.1197611E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3520539 magnetization 

 Broyden mixing:
  rms(total) = 0.28952E-03    rms(broyden)= 0.28947E-03
  rms(prec ) = 0.36091E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5141
  2.6517  1.9405  0.9238  1.0272  1.0272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.22655410
  -Hartree energ DENC   =      -393.95127915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65427691
  PAW double counting   =       699.40009666     -701.10451117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.40195592
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04357090 eV

  energy without entropy =      -19.04357090  energy(sigma->0) =      -19.04357090


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0953: real time      0.0954
    SETDIJ:  cpu time      0.1298: real time      0.1298
     EDDAV:  cpu time      0.0373: real time      0.0373
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1983: real time      0.1985
    MIXING:  cpu time      0.1943: real time      0.1943
    --------------------------------------------
      LOOP:  cpu time      0.6551: real time      0.6553

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3577879E-05  (-0.1585783E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3520342 magnetization 

 Broyden mixing:
  rms(total) = 0.10721E-03    rms(broyden)= 0.10715E-03
  rms(prec ) = 0.17540E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4829
  2.6284  2.0678  1.2594  1.2594  0.8412  0.8412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.22655410
  -Hartree energ DENC   =      -393.95657133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65457261
  PAW double counting   =       699.38962498     -701.09408975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.39691276
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04357448 eV

  energy without entropy =      -19.04357448  energy(sigma->0) =      -19.04357448


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




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0953: real time      0.0954
    SETDIJ:  cpu time      0.1516: real time      0.1517
     EDDAV:  cpu time      0.0499: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2099: real time      0.2099
    MIXING:  cpu time      0.1810: real time      0.1810
    --------------------------------------------
      LOOP:  cpu time      0.6879: real time      0.6881

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4182300E-05  (-0.5641384E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3520269 magnetization 

 Broyden mixing:
  rms(total) = 0.13434E-03    rms(broyden)= 0.13433E-03
  rms(prec ) = 0.17162E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4811
  2.4400  2.4400  1.3505  1.3505  0.8358  0.9755  0.9755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.22655410
  -Hartree energ DENC   =      -393.95829562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65466032
  PAW double counting   =       699.38059509     -701.08507157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.39526865
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04357866 eV

  energy without entropy =      -19.04357866  energy(sigma->0) =      -19.04357866


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




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


    POTLOK:  cpu time      0.0985: real time      0.0987
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2063: real time      0.2063
    MIXING:  cpu time      0.1861: real time      0.1863
    --------------------------------------------
      LOOP:  cpu time      0.6712: real time      0.6715

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1986044E-05  (-0.1111059E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3520312 magnetization 

 Broyden mixing:
  rms(total) = 0.89515E-04    rms(broyden)= 0.89513E-04
  rms(prec ) = 0.11578E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6626
  3.3519  2.7389  1.6002  1.6002  1.1212  1.1212  0.8835  0.8835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.22655410
  -Hartree energ DENC   =      -393.95722950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65459993
  PAW double counting   =       699.38278285     -701.08724572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.39628997
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04358065 eV

  energy without entropy =      -19.04358065  energy(sigma->0) =      -19.04358065


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




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


    POTLOK:  cpu time      0.0943: real time      0.0944
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2256: real time      0.2257
    MIXING:  cpu time      0.1854: real time      0.1855
    --------------------------------------------
      LOOP:  cpu time      0.6849: real time      0.6851

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4212327E-05  (-0.5901752E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3520380 magnetization 

 Broyden mixing:
  rms(total) = 0.31264E-04    rms(broyden)= 0.31243E-04
  rms(prec ) = 0.41538E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9049
  5.8099  2.5685  2.1082  1.1765  1.1765  1.3514  1.2496  0.8259  0.8772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.22655410
  -Hartree energ DENC   =      -393.95542582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65449871
  PAW double counting   =       699.39038934     -701.09483276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.39801610
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04358486 eV

  energy without entropy =      -19.04358486  energy(sigma->0) =      -19.04358486


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




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


    POTLOK:  cpu time      0.0942: real time      0.0943
    SETDIJ:  cpu time      0.1297: real time      0.1297
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1948: real time      0.1948
    MIXING:  cpu time      0.1911: real time      0.1912
    --------------------------------------------
      LOOP:  cpu time      0.6591: real time      0.6594

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1135099E-05  (-0.6128516E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3520372 magnetization 

 Broyden mixing:
  rms(total) = 0.16753E-04    rms(broyden)= 0.16752E-04
  rms(prec ) = 0.25756E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0683
  6.8179  2.6013  2.6013  1.9195  1.6082  1.1887  1.1887  0.8572  0.9502  0.9502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.22655410
  -Hartree energ DENC   =      -393.95555232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65450555
  PAW double counting   =       699.39019685     -701.09464391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.39789395
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04358599 eV

  energy without entropy =      -19.04358599  energy(sigma->0) =      -19.04358599


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




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


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1899: real time      0.1899
    MIXING:  cpu time      0.1932: real time      0.1933
    --------------------------------------------
      LOOP:  cpu time      0.6559: real time      0.6561

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1022812E-05  (-0.6061693E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3520366 magnetization 

 Broyden mixing:
  rms(total) = 0.84548E-05    rms(broyden)= 0.84521E-05
  rms(prec ) = 0.11608E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1798
  7.9339  3.6125  2.5373  2.0656  1.5368  1.1727  1.1727  1.2465  0.9176  0.9176
  0.8646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.22655410
  -Hartree energ DENC   =      -393.95555257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65450738
  PAW double counting   =       699.38642981     -701.09087957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.39789384
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04358702 eV

  energy without entropy =      -19.04358702  energy(sigma->0) =      -19.04358702


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2729: real time      0.2730

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2796843E-06  (-0.7050645E-09)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3520366 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.22655410
  -Hartree energ DENC   =      -393.95556539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65450840
  PAW double counting   =       699.38711072     -701.09156059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.39788221
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04358730 eV

  energy without entropy =      -19.04358730  energy(sigma->0) =      -19.04358730


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -44.0368       2 -44.0370       3 -44.0370       4 -72.5096
 
 
 
 E-fermi :  -5.1720     XC(G=0):  -0.3917     alpha+bet : -0.0982

 val. band max:       -5.4306579717   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.5630251300   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8676328416
 Fermi energy:        -5.1719854164

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3173      2.00000
      2     -12.2256      2.00000
      3     -12.2255      2.00000
      4      -5.4307      2.00000
      5      -0.5630      0.00000
      6       0.4604      0.00000
      7       0.6505      0.00000
      8       0.6522      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
 -2.366  -4.085   0.016  -0.000   0.000
 -4.085  -6.965   0.033  -0.001   0.000
  0.016   0.033  -0.292  -0.001   0.000
 -0.000  -0.001  -0.001  -0.326  -0.000
  0.000   0.000   0.000  -0.000  -0.324
 total augmentation occupancy for first ion, spin component:            1
  3.835  -0.679  -0.749   0.024  -0.000
 -0.679   0.150   0.127  -0.005   0.000
 -0.749   0.127   0.147  -0.003   0.000
  0.024  -0.005  -0.003   0.048  -0.000
 -0.000   0.000   0.000  -0.000   0.019


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


    CHARGE:  cpu time      0.2361: real time      0.2362
    FORLOC:  cpu time      0.0318: real time      0.0318
    FORNL :  cpu time      0.0327: real time      0.0327
    STRESS:  cpu time      0.2957: real time      0.2958
    FORCOR:  cpu time      0.1180: real time      0.1180
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1976: real time      0.1977
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      91.73846    91.73824   -36.25018     0.00000     0.00012     0.00000
  Hartree   138.80733   138.80706   116.34105     0.00000     0.00009    -0.00000
  E(xc)     -31.55526   -31.55525   -31.99019     0.00000    -0.00000    -0.00000
  Local    -291.29122  -291.29074  -179.29001    -0.00000    -0.00020     0.00000
  n-local   -25.20269   -25.20295   -26.80231    -0.00000     0.00001    -0.00000
  augment     1.17779     1.17753     2.19848    -0.00000     0.00003    -0.00000
  Kinetic   121.12714   121.12739   155.62655    -0.00000    -0.00002     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.93516     4.93489    -0.03301     0.00000     0.00003     0.00000
  in kB       4.57581     4.57556    -0.03060     0.00000     0.00002     0.00000
  external pressure =        3.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.139E-05 -.774E+02 0.226E+01   0.153E-05 0.902E+02 -.268E+01   -.212E-06 -.926E+01 0.268E+00   0.222E-10 -.950E-05 0.284E-04
   -.671E+02 0.387E+02 0.226E+01   0.781E+02 -.451E+02 -.268E+01   -.802E+01 0.463E+01 0.268E+00   -.832E-05 0.441E-05 0.284E-04
   0.671E+02 0.387E+02 0.226E+01   -.781E+02 -.451E+02 -.268E+01   0.802E+01 0.463E+01 0.268E+00   0.832E-05 0.441E-05 0.284E-04
   -.802E-06 -.459E-02 -.479E+01   0.210E-05 0.562E-02 0.805E+01   0.535E-06 -.154E-02 -.278E+01   0.221E-09 -.226E-05 0.257E-03
 -----------------------------------------------------------------------------------------------
   -.988E-06 0.142E-02 0.198E+01   0.276E-14 0.153E-13 0.000E+00   0.988E-06 -.177E-02 -.198E+01   0.295E-09 -.294E-05 0.342E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.70649      5.97932        -0.000000      3.521780     -0.157415
      6.81530      5.29436      5.97932         3.049912     -1.760676     -0.157426
      5.18470      5.29436      5.97932        -3.049914     -1.760677     -0.157426
      6.00000      5.76507      6.01051         0.000002     -0.000428      0.472267
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000347     -0.000114


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.04358730 eV

  energy  without entropy=      -19.04358730  energy(sigma->0) =      -19.04358730
 d Force = 0.1727271E-01[ 0.170E-01, 0.175E-01]  d Energy = 0.1731032E-01-0.376E-04
 d Force = 0.4437301E+00[ 0.443E+00, 0.444E+00]  d Ewald  = 0.4437307E+00-0.535E-06
 


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


    POTLOK:  cpu time      0.3054: real time      0.3054


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


 stress matrix after NEB project (eV)
      4.93516      0.00000      0.00000
      0.00000      4.93489      0.00003
      0.00000      0.00003     -0.03301
  FORCES: max atom, RMS     3.525297    3.062034
  FORCE total and by dimension    6.124069    3.521780
  Stress total and by dimension    6.979258    4.935161
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0014
    WAVPRE:  cpu time      0.4277: real time      0.4279
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time     10.0588: real time     10.0647


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1296: real time      0.1298
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1939: real time      0.1939
    MIXING:  cpu time      0.1883: real time      0.1883
    --------------------------------------------
      LOOP:  cpu time      0.6421: real time      0.6423

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7721445E-01  (-0.2872336E-01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3567479 magnetization 

 Broyden mixing:
  rms(total) = 0.21098E-01    rms(broyden)= 0.21032E-01
  rms(prec ) = 0.24887E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       149.13785896
  -Hartree energ DENC   =      -394.88984144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.70323013
  PAW double counting   =       699.39052229     -701.09497075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -103.34641944
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.96637256 eV

  energy without entropy =      -18.96637256  energy(sigma->0) =      -18.96637256


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




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


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1294: real time      0.1294
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1923: real time      0.1923
    MIXING:  cpu time      0.1706: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      0.6227: real time      0.6231

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8925668E-03  (-0.4718248E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3557183 magnetization 

 Broyden mixing:
  rms(total) = 0.10133E-01    rms(broyden)= 0.10128E-01
  rms(prec ) = 0.11465E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4593
  1.4593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       149.13785896
  -Hartree energ DENC   =      -395.29636354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.72640965
  PAW double counting   =       703.26912795     -704.98007886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.95568183
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.96548000 eV

  energy without entropy =      -18.96548000  energy(sigma->0) =      -18.96548000


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1941: real time      0.1942
    MIXING:  cpu time      0.1716: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      0.6512: real time      0.6514

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7389461E-04  (-0.1390561E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3548862 magnetization 

 Broyden mixing:
  rms(total) = 0.55219E-02    rms(broyden)= 0.55201E-02
  rms(prec ) = 0.60377E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2505
  1.2505  1.2505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       149.13785896
  -Hartree energ DENC   =      -395.49619884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.73786125
  PAW double counting   =       707.00319925     -708.71769832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.76367608
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.96540610 eV

  energy without entropy =      -18.96540610  energy(sigma->0) =      -18.96540610


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




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


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1297: real time      0.1297
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1917: real time      0.1917
    MIXING:  cpu time      0.1732: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      0.6366: real time      0.6368

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2118128E-04  (-0.2032371E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3552407 magnetization 

 Broyden mixing:
  rms(total) = 0.29121E-02    rms(broyden)= 0.29120E-02
  rms(prec ) = 0.31433E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5574
  2.5796  1.0463  1.0463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       149.13785896
  -Hartree energ DENC   =      -395.41449237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.73345424
  PAW double counting   =       707.81619354     -709.53020061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.84144636
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.96538492 eV

  energy without entropy =      -18.96538492  energy(sigma->0) =      -18.96538492


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1298: real time      0.1299
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1887
    MIXING:  cpu time      0.1747: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time      0.6354: real time      0.6355

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5110631E-05  (-0.3956427E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3551202 magnetization 

 Broyden mixing:
  rms(total) = 0.49715E-03    rms(broyden)= 0.49700E-03
  rms(prec ) = 0.69133E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4130
  2.3639  1.2162  1.0360  1.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       149.13785896
  -Hartree energ DENC   =      -395.44418180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.73524249
  PAW double counting   =       709.91967494     -711.63488610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.81233598
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.96537981 eV

  energy without entropy =      -18.96537981  energy(sigma->0) =      -18.96537981


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1297: real time      0.1297
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1875: real time      0.1875
    MIXING:  cpu time      0.1757: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      0.6351: real time      0.6354

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2903663E-05  (-0.3592908E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3551581 magnetization 

 Broyden mixing:
  rms(total) = 0.22635E-03    rms(broyden)= 0.22627E-03
  rms(prec ) = 0.39207E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4663
  2.1626  2.1626  1.1769  0.9148  0.9148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       149.13785896
  -Hartree energ DENC   =      -395.43363961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.73458993
  PAW double counting   =       709.78606329     -711.50111071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.82239225
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.96538271 eV

  energy without entropy =      -18.96538271  energy(sigma->0) =      -18.96538271


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1296: real time      0.1297
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1869: real time      0.1870
    MIXING:  cpu time      0.1777: real time      0.1777
    --------------------------------------------
      LOOP:  cpu time      0.6364: real time      0.6366

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4906208E-05  (-0.4919407E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3551561 magnetization 

 Broyden mixing:
  rms(total) = 0.84372E-04    rms(broyden)= 0.84362E-04
  rms(prec ) = 0.24002E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5311
  2.5426  2.1254  1.3341  1.3341  0.9253  0.9253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       149.13785896
  -Hartree energ DENC   =      -395.43292124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.73449777
  PAW double counting   =       709.85245656     -711.56753187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.82299548
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.96538762 eV

  energy without entropy =      -18.96538762  energy(sigma->0) =      -18.96538762


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0368: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2029: real time      0.2029
    MIXING:  cpu time      0.1788: real time      0.1788
    --------------------------------------------
      LOOP:  cpu time      0.6425: real time      0.6428

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8745848E-05  (-0.9862716E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3551692 magnetization 

 Broyden mixing:
  rms(total) = 0.12333E-03    rms(broyden)= 0.12331E-03
  rms(prec ) = 0.18879E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7286
  3.7727  2.4681  0.9608  0.9608  1.4048  1.4048  1.1282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       149.13785896
  -Hartree energ DENC   =      -395.42930173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.73427628
  PAW double counting   =       709.88946128     -711.60452062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.82641821
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.96539637 eV

  energy without entropy =      -18.96539637  energy(sigma->0) =      -18.96539637


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1296: real time      0.1296
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1920: real time      0.1920
    MIXING:  cpu time      0.1805: real time      0.1806
    --------------------------------------------
      LOOP:  cpu time      0.6326: real time      0.6328

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8958047E-05  (-0.1130932E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3551582 magnetization 

 Broyden mixing:
  rms(total) = 0.41807E-04    rms(broyden)= 0.41796E-04
  rms(prec ) = 0.77288E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8862
  4.6202  2.5321  2.3173  1.4629  0.9596  0.9596  0.9986  1.2391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       149.13785896
  -Hartree energ DENC   =      -395.43180488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.73439437
  PAW double counting   =       709.85533967     -711.57041357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.82402755
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.96540532 eV

  energy without entropy =      -18.96540532  energy(sigma->0) =      -18.96540532


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




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


    POTLOK:  cpu time      0.0932: real time      0.0934
    SETDIJ:  cpu time      0.1297: real time      0.1297
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1933: real time      0.1934
    MIXING:  cpu time      0.1823: real time      0.1823
    --------------------------------------------
      LOOP:  cpu time      0.6474: real time      0.6476

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6268721E-05  (-0.6262620E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3551543 magnetization 

 Broyden mixing:
  rms(total) = 0.58074E-04    rms(broyden)= 0.58067E-04
  rms(prec ) = 0.74939E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0270
  6.0519  2.6979  2.2522  2.0096  1.1622  1.1622  0.9535  0.9535  1.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       149.13785896
  -Hartree energ DENC   =      -395.43327127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.73448365
  PAW double counting   =       709.85214373     -711.56722191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.82265243
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.96541159 eV

  energy without entropy =      -18.96541159  energy(sigma->0) =      -18.96541159


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




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


    POTLOK:  cpu time      0.0932: real time      0.0932
    SETDIJ:  cpu time      0.1296: real time      0.1296
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1918: real time      0.1919
    MIXING:  cpu time      0.1848: real time      0.1848
    --------------------------------------------
      LOOP:  cpu time      0.6485: real time      0.6487

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2353637E-05  (-0.1938661E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3551606 magnetization 

 Broyden mixing:
  rms(total) = 0.23036E-04    rms(broyden)= 0.23021E-04
  rms(prec ) = 0.33465E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2210
  7.5217  3.3154  2.5727  1.8799  1.8799  1.0867  1.0867  0.9504  0.9504  0.9660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       149.13785896
  -Hartree energ DENC   =      -395.43170413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.73438985
  PAW double counting   =       709.85868133     -711.57374489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.82414274
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.96541395 eV

  energy without entropy =      -18.96541395  energy(sigma->0) =      -18.96541395


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1903: real time      0.1903
    MIXING:  cpu time      0.1999: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time      0.6624: real time      0.6626

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1653520E-05  (-0.9634153E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3551584 magnetization 

 Broyden mixing:
  rms(total) = 0.81674E-05    rms(broyden)= 0.81648E-05
  rms(prec ) = 0.13431E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3190
  8.2916  3.8209  2.5906  2.5906  1.8200  1.3578  0.9539  0.9539  1.0825  1.0825
  0.9645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       149.13785896
  -Hartree energ DENC   =      -395.43216160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.73441042
  PAW double counting   =       709.86053712     -711.57560771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.82370046
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.96541560 eV

  energy without entropy =      -18.96541560  energy(sigma->0) =      -18.96541560


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1075: real time      0.1077
    SETDIJ:  cpu time      0.1295: real time      0.1295
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2859: real time      0.2860

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5742579E-06  (-0.1849767E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3551584 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       149.13785896
  -Hartree energ DENC   =      -395.43202316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.73440058
  PAW double counting   =       709.85334717     -711.56841536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.82383204
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.96541617 eV

  energy without entropy =      -18.96541617  energy(sigma->0) =      -18.96541617


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -44.1487       2 -44.1488       3 -44.1488       4 -72.5108
 
 
 
 E-fermi :  -5.1866     XC(G=0):  -0.3928     alpha+bet : -0.0982

 val. band max:       -5.4456796139   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.5547967798   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8908828340
 Fermi energy:        -5.1865535995

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3967      2.00000
      2     -12.2848      2.00000
      3     -12.2847      2.00000
      4      -5.4457      2.00000
      5      -0.5548      0.00000
      6       0.4632      0.00000
      7       0.6522      0.00000
      8       0.6542      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
 -2.367  -4.087   0.017  -0.001  -0.000
 -4.087  -6.969   0.033  -0.001  -0.000
  0.017   0.033  -0.290  -0.001  -0.000
 -0.001  -0.001  -0.001  -0.325   0.000
 -0.000  -0.000  -0.000   0.000  -0.324
 total augmentation occupancy for first ion, spin component:            1
  3.846  -0.674  -0.764   0.029   0.000
 -0.674   0.149   0.128  -0.006  -0.000
 -0.764   0.128   0.153  -0.004  -0.000
  0.029  -0.006  -0.004   0.050   0.000
  0.000  -0.000  -0.000   0.000   0.020


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


    CHARGE:  cpu time      0.2807: real time      0.2808
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0312: real time      0.0312
    STRESS:  cpu time      0.3038: real time      0.3039
    FORCOR:  cpu time      0.1171: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1839: real time      0.1839
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      92.63384    92.63360   -36.12962    -0.00002     0.00014    -0.00000
  Hartree   139.26406   139.26385   116.90401    -0.00000     0.00010     0.00000
  E(xc)     -31.64256   -31.64255   -32.07360    -0.00000    -0.00000     0.00000
  Local    -292.23227  -292.23191  -180.11681     0.00001    -0.00024     0.00000
  n-local   -25.44085   -25.44109   -26.96342     0.00000     0.00001     0.00000
  augment     1.17489     1.17462     2.20923     0.00000     0.00004     0.00000
  Kinetic   121.70194   121.70217   156.01114     0.00000    -0.00003    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.59266     5.59230    -0.02546    -0.00001     0.00003    -0.00000
  in kB       5.18544     5.18510    -0.02361    -0.00001     0.00003    -0.00000
  external pressure =        3.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.745E-05 -.781E+02 0.275E+01   -.838E-05 0.916E+02 -.329E+01   0.114E-05 -.946E+01 0.332E+00   -.676E-09 -.100E-04 -.581E-05
   -.676E+02 0.390E+02 0.275E+01   0.793E+02 -.458E+02 -.329E+01   -.820E+01 0.473E+01 0.332E+00   -.882E-05 0.595E-05 -.578E-05
   0.676E+02 0.390E+02 0.275E+01   -.793E+02 -.458E+02 -.329E+01   0.820E+01 0.473E+01 0.332E+00   0.882E-05 0.595E-05 -.578E-05
   0.137E-04 -.469E-02 -.590E+01   -.268E-04 0.582E-02 0.986E+01   -.315E-05 -.156E-02 -.334E+01   -.119E-07 0.486E-05 -.900E-04
 -----------------------------------------------------------------------------------------------
   0.831E-05 0.136E-02 0.235E+01   0.665E-14 0.219E-14 0.178E-14   -.830E-05 -.167E-02 -.235E+01   -.122E-07 0.673E-05 -.107E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.69928      5.97973         0.000000      4.018135     -0.206586
      6.80905      5.29796      5.97973         3.479934     -2.008897     -0.206600
      5.19095      5.29796      5.97973        -3.479918     -2.008888     -0.206599
      6.00000      5.76507      6.01710        -0.000016     -0.000349      0.619785
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000308     -0.000102


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.96541617 eV

  energy  without entropy=      -18.96541617  energy(sigma->0) =      -18.96541617
 d Force =-0.7819780E-01[-0.831E-01,-0.733E-01]  d Energy =-0.7817112E-01-0.267E-04
 d Force =-0.1911298E+01[-0.192E+01,-0.190E+01]  d Ewald  =-0.1911305E+01 0.696E-05
 


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


    POTLOK:  cpu time      0.2534: real time      0.2535


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


 stress matrix after NEB project (eV)
      5.59266     -0.00001     -0.00000
     -0.00001      5.59230      0.00003
     -0.00000      0.00003     -0.02546
  FORCES: max atom, RMS     4.023468    3.498166
  FORCE total and by dimension    6.996332    4.018135
  Stress total and by dimension    7.909001    5.592661
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0006: real time      0.0018
    WAVPRE:  cpu time      0.4518: real time      0.4520
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0112: real time      0.0112
     LOOP+:  cpu time      9.8403: real time      9.8457


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




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


    POTLOK:  cpu time      0.1008: real time      0.1009
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0392: real time      0.0393
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2146: real time      0.2147
    MIXING:  cpu time      0.1725: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time      0.6582: real time      0.6585

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7225146E-01  (-0.1184638E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3506680 magnetization 

 Broyden mixing:
  rms(total) = 0.19834E-01    rms(broyden)= 0.19814E-01
  rms(prec ) = 0.23459E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.47352621
  -Hartree energ DENC   =      -394.62767543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.69259516
  PAW double counting   =       709.85668602     -711.57175499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.99429170
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03766706 eV

  energy without entropy =      -19.03766706  energy(sigma->0) =      -19.03766706


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




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


    POTLOK:  cpu time      0.0962: real time      0.0963
    SETDIJ:  cpu time      0.1305: real time      0.1306
     EDDAV:  cpu time      0.0382: real time      0.0382
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2056: real time      0.2057
    MIXING:  cpu time      0.1747: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time      0.6453: real time      0.6456

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8895151E-03  (-0.3090577E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3518601 magnetization 

 Broyden mixing:
  rms(total) = 0.84026E-02    rms(broyden)= 0.83980E-02
  rms(prec ) = 0.92667E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3784
  1.3784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.47352621
  -Hartree energ DENC   =      -394.23426628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.67018558
  PAW double counting   =       706.38421391     -708.09310435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.37058028
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03677754 eV

  energy without entropy =      -19.03677754  energy(sigma->0) =      -19.03677754


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




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


    POTLOK:  cpu time      0.0955: real time      0.0957
    SETDIJ:  cpu time      0.1357: real time      0.1357
     EDDAV:  cpu time      0.0388: real time      0.0388
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2063: real time      0.2063
    MIXING:  cpu time      0.1727: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      0.6490: real time      0.6493

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5575955E-04  (-0.4867222E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3523361 magnetization 

 Broyden mixing:
  rms(total) = 0.47370E-02    rms(broyden)= 0.47358E-02
  rms(prec ) = 0.50790E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7536
  1.5375  1.9697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.47352621
  -Hartree energ DENC   =      -394.11766012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.66345769
  PAW double counting   =       703.41328156     -705.11948865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.48308615
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03672178 eV

  energy without entropy =      -19.03672178  energy(sigma->0) =      -19.03672178


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




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


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1297: real time      0.1297
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1890: real time      0.1892
    MIXING:  cpu time      0.1731: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      0.6344: real time      0.6346

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7736935E-05  (-0.1819412E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3520320 magnetization 

 Broyden mixing:
  rms(total) = 0.19180E-02    rms(broyden)= 0.19177E-02
  rms(prec ) = 0.23768E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5467
  2.5281  1.0559  1.0559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.47352621
  -Hartree energ DENC   =      -394.18818112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.66713425
  PAW double counting   =       701.04003601     -702.74582969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.41664738
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03671404 eV

  energy without entropy =      -19.03671404  energy(sigma->0) =      -19.03671404


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




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


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1294: real time      0.1294
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1984: real time      0.1984
    MIXING:  cpu time      0.1753: real time      0.1753
    --------------------------------------------
      LOOP:  cpu time      0.6456: real time      0.6458

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1037699E-04  (-0.5664478E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3522197 magnetization 

 Broyden mixing:
  rms(total) = 0.28484E-03    rms(broyden)= 0.28382E-03
  rms(prec ) = 0.55082E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5034
  2.3742  1.5706  1.0344  1.0344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.47352621
  -Hartree energ DENC   =      -394.14284626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.66464918
  PAW double counting   =       700.56409863     -702.26917730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.46020180
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03670367 eV

  energy without entropy =      -19.03670367  energy(sigma->0) =      -19.03670367


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




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


    POTLOK:  cpu time      0.0966: real time      0.0967
    SETDIJ:  cpu time      0.1299: real time      0.1300
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2050: real time      0.2050
    MIXING:  cpu time      0.1770: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time      0.6594: real time      0.6597

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6079273E-05  (-0.7872641E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3522071 magnetization 

 Broyden mixing:
  rms(total) = 0.15953E-03    rms(broyden)= 0.15949E-03
  rms(prec ) = 0.39468E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5654
  2.6088  2.1964  1.1060  0.9579  0.9579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.47352621
  -Hartree energ DENC   =      -394.14753191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.66495459
  PAW double counting   =       700.63203881     -702.33718182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.45576330
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03670975 eV

  energy without entropy =      -19.03670975  energy(sigma->0) =      -19.03670975


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.0942
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2016: real time      0.2017
    MIXING:  cpu time      0.1869: real time      0.1869
    --------------------------------------------
      LOOP:  cpu time      0.6616: real time      0.6618

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9431260E-05  (-0.1272931E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3522179 magnetization 

 Broyden mixing:
  rms(total) = 0.10815E-03    rms(broyden)= 0.10813E-03
  rms(prec ) = 0.23817E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5591
  2.7312  2.2163  1.2453  1.2453  0.9581  0.9581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.47352621
  -Hartree energ DENC   =      -394.14598499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.66489829
  PAW double counting   =       700.54208337     -702.24715995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.45732978
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03671918 eV

  energy without entropy =      -19.03671918  energy(sigma->0) =      -19.03671918


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0941: real time      0.0942
    SETDIJ:  cpu time      0.1298: real time      0.1298
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1905: real time      0.1908
    MIXING:  cpu time      0.1797: real time      0.1797
    --------------------------------------------
      LOOP:  cpu time      0.6310: real time      0.6313

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1430619E-04  (-0.1755277E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3522068 magnetization 

 Broyden mixing:
  rms(total) = 0.70886E-04    rms(broyden)= 0.70876E-04
  rms(prec ) = 0.14285E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8457
  4.3711  2.5193  1.8172  0.9723  0.9723  1.1339  1.1339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.47352621
  -Hartree energ DENC   =      -394.14815645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.66501142
  PAW double counting   =       700.56180698     -702.26692629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.45524303
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03673348 eV

  energy without entropy =      -19.03673348  energy(sigma->0) =      -19.03673348


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0942: real time      0.0944
    SETDIJ:  cpu time      0.1296: real time      0.1298
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2020: real time      0.2020
    MIXING:  cpu time      0.1821: real time      0.1821
    --------------------------------------------
      LOOP:  cpu time      0.6572: real time      0.6576

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8404329E-05  (-0.9064002E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3522142 magnetization 

 Broyden mixing:
  rms(total) = 0.34395E-04    rms(broyden)= 0.34384E-04
  rms(prec ) = 0.80526E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0473
  5.6502  2.6600  2.3850  0.9890  0.9890  1.0840  1.3107  1.3107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.47352621
  -Hartree energ DENC   =      -394.14619584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.66490216
  PAW double counting   =       700.57340503     -702.27851084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.45711629
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03674189 eV

  energy without entropy =      -19.03674189  energy(sigma->0) =      -19.03674189


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1015: real time      0.1017
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0388: real time      0.0388
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2201: real time      0.2201
    MIXING:  cpu time      0.1852: real time      0.1854
    --------------------------------------------
      LOOP:  cpu time      0.6768: real time      0.6772

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8761387E-05  (-0.9368367E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3522124 magnetization 

 Broyden mixing:
  rms(total) = 0.24702E-04    rms(broyden)= 0.24698E-04
  rms(prec ) = 0.43394E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1638
  6.7065  3.0705  2.3741  2.0781  1.1377  1.1377  1.0078  1.0078  0.9541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.47352621
  -Hartree energ DENC   =      -394.14575916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.66486982
  PAW double counting   =       700.57374245     -702.27885003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.45752762
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03675065 eV

  energy without entropy =      -19.03675065  energy(sigma->0) =      -19.03675065


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1008: real time      0.1009
    SETDIJ:  cpu time      0.1325: real time      0.1325
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2132: real time      0.2133
    MIXING:  cpu time      0.2078: real time      0.2078
    --------------------------------------------
      LOOP:  cpu time      0.7048: real time      0.7051

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2989638E-05  (-0.2003129E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3522140 magnetization 

 Broyden mixing:
  rms(total) = 0.11427E-04    rms(broyden)= 0.11424E-04
  rms(prec ) = 0.23635E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3146
  7.9498  3.7304  2.5727  2.1735  1.6091  1.0058  1.0058  1.1407  1.0442  0.9144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.47352621
  -Hartree energ DENC   =      -394.14531762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.66485055
  PAW double counting   =       700.57737877     -702.28248524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.45795398
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03675364 eV

  energy without entropy =      -19.03675364  energy(sigma->0) =      -19.03675364


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0942: real time      0.0944
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1918: real time      0.1918
    MIXING:  cpu time      0.1881: real time      0.1882
    --------------------------------------------
      LOOP:  cpu time      0.6532: real time      0.6534

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1523915E-05  (-0.7091039E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3522133 magnetization 

 Broyden mixing:
  rms(total) = 0.72880E-05    rms(broyden)= 0.72871E-05
  rms(prec ) = 0.13014E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4619
  8.7613  4.4896  2.9421  2.3860  2.1062  1.3783  1.0050  1.0050  1.0844  0.9949
  0.9281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.47352621
  -Hartree energ DENC   =      -394.14539471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.66485856
  PAW double counting   =       700.57362722     -702.27873389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.45788623
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03675516 eV

  energy without entropy =      -19.03675516  energy(sigma->0) =      -19.03675516


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2733: real time      0.2733

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7070153E-06  (-0.2190362E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3522133 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       147.47352621
  -Hartree energ DENC   =      -394.14531808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.66485519
  PAW double counting   =       700.57262528     -702.27773030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.45796185
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.03675587 eV

  energy without entropy =      -19.03675587  energy(sigma->0) =      -19.03675587


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -44.0528       2 -44.0499       3 -44.0504       4 -72.5108
 
 
 
 E-fermi :  -5.1758     XC(G=0):  -0.3910     alpha+bet : -0.0982

 val. band max:       -5.4384308903   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.5623268085   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8761040818
 Fermi energy:        -5.1757661566

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3326      2.00000
      2     -12.2298      2.00000
      3     -12.2281      2.00000
      4      -5.4384      2.00000
      5      -0.5623      0.00000
      6       0.4613      0.00000
      7       0.6509      0.00000
      8       0.6526      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
 -2.367  -4.085   0.016  -0.001   0.000
 -4.085  -6.966   0.033  -0.001   0.000
  0.016   0.033  -0.291  -0.002   0.000
 -0.001  -0.001  -0.002  -0.325  -0.000
  0.000   0.000   0.000  -0.000  -0.324
 total augmentation occupancy for first ion, spin component:            1
  3.837  -0.678  -0.750   0.035  -0.000
 -0.678   0.150   0.127  -0.007   0.000
 -0.750   0.127   0.148  -0.005   0.000
  0.035  -0.007  -0.005   0.049  -0.000
 -0.000   0.000   0.000  -0.000   0.019


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


    CHARGE:  cpu time      0.2386: real time      0.2387
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2892: real time      0.2892
    FORCOR:  cpu time      0.1173: real time      0.1174
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1855: real time      0.1855
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      91.69316    91.73180   -35.95147     0.00231    -0.00141     0.00010
  Hartree   138.83964   138.84242   116.46342     0.00009     0.00010    -0.00002
  E(xc)     -31.56727   -31.56718   -31.99999     0.00000     0.00000    -0.00000
  Local    -291.27920  -291.30492  -179.64841    -0.00135     0.00055    -0.00001
  n-local   -25.22477   -25.22619   -26.81356    -0.00009     0.00005    -0.00001
  augment     1.17799     1.17737     2.19663    -0.00002     0.00005    -0.00000
  Kinetic   121.23742   121.23363   155.60426    -0.00013     0.00009     0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.01057     5.02054    -0.01551     0.00082    -0.00056     0.00008
  in kB       4.64573     4.65497    -0.01438     0.00076    -0.00052     0.00008
  external pressure =        3.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.821E-03 -.775E+02 0.334E+01   0.919E-03 0.904E+02 -.397E+01   -.124E-03 -.928E+01 0.398E+00   -.122E-06 0.191E-04 0.177E-04
   -.671E+02 0.387E+02 0.334E+01   0.782E+02 -.452E+02 -.397E+01   -.803E+01 0.464E+01 0.398E+00   0.169E-04 -.969E-05 0.175E-04
   0.671E+02 0.387E+02 0.334E+01   -.782E+02 -.452E+02 -.397E+01   0.803E+01 0.464E+01 0.398E+00   -.170E-04 -.958E-05 0.175E-04
   -.167E-02 0.209E-02 -.710E+01   0.318E-02 -.991E-02 0.119E+02   0.349E-03 -.481E-02 -.410E+01   -.107E-05 0.164E-05 0.196E-03
 -----------------------------------------------------------------------------------------------
   -.954E-03 0.787E-02 0.291E+01   -.496E-14 -.650E-14 0.000E+00   0.956E-03 -.825E-02 -.291E+01   -.124E-05 0.149E-05 0.249E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.70500      5.97423        -0.000025      3.591961     -0.234805
      6.81404      5.29506      5.97424         3.099979     -1.789202     -0.234053
      5.18597      5.29506      5.97424        -3.101805     -1.790227     -0.234168
      5.99999      5.76515      6.02026         0.001851     -0.012533      0.703027
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000380     -0.000215


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.03675587 eV

  energy  without entropy=      -19.03675587  energy(sigma->0) =      -19.03675587
 d Force = 0.7134428E-01[ 0.680E-01, 0.747E-01]  d Energy = 0.7133970E-01 0.459E-05
 d Force = 0.1664278E+01[ 0.166E+01, 0.167E+01]  d Ewald  = 0.1664333E+01-0.551E-04
 


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


    POTLOK:  cpu time      0.2538: real time      0.2538


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


 stress matrix after NEB project (eV)
      5.01057      0.00082      0.00008
      0.00082      5.02054     -0.00056
      0.00008     -0.00056     -0.01551
  FORCES: max atom, RMS     3.599628    3.130438
  FORCE total and by dimension    6.260875    3.591961
  Stress total and by dimension    7.093090    5.020540
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam      0.000000


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


      MLFF:  cpu time      0.0007: real time      0.0021
    WAVPRE:  cpu time      0.4404: real time      0.4405
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time      9.9585: real time      9.9649


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




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


    POTLOK:  cpu time      0.0932: real time      0.0932
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1898: real time      0.1899
    MIXING:  cpu time      0.1725: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time      0.6236: real time      0.6239

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2391476E-01  (-0.4415648E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3506780 magnetization 

 Broyden mixing:
  rms(total) = 0.10206E-01    rms(broyden)= 0.10197E-01
  rms(prec ) = 0.11312E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       146.82427180
  -Hartree energ DENC   =      -393.82559778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64823307
  PAW double counting   =       700.57484451     -702.27995087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.13571833
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06066992 eV

  energy without entropy =      -19.06066992  energy(sigma->0) =      -19.06066992


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




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


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1956: real time      0.1957
    MIXING:  cpu time      0.1726: real time      0.1726
    --------------------------------------------
      LOOP:  cpu time      0.6296: real time      0.6298

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2455229E-04  (-0.1089571E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3510195 magnetization 

 Broyden mixing:
  rms(total) = 0.50427E-02    rms(broyden)= 0.50399E-02
  rms(prec ) = 0.56069E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4398
  1.4398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       146.82427180
  -Hartree energ DENC   =      -393.69205900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64049855
  PAW double counting   =       699.23654206     -700.93956487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.26358159
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06064537 eV

  energy without entropy =      -19.06064537  energy(sigma->0) =      -19.06064537


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1307: real time      0.1309
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1937: real time      0.1937
    MIXING:  cpu time      0.1738: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      0.6404: real time      0.6407

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1118460E-04  (-0.1681932E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3513279 magnetization 

 Broyden mixing:
  rms(total) = 0.24715E-02    rms(broyden)= 0.24707E-02
  rms(prec ) = 0.27614E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3585
  0.9736  1.7434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       146.82427180
  -Hartree energ DENC   =      -393.62076295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.63644190
  PAW double counting   =       697.97090663     -699.67276806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.33197118
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06063419 eV

  energy without entropy =      -19.06063419  energy(sigma->0) =      -19.06063419


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




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


    POTLOK:  cpu time      0.1097: real time      0.1098
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2096: real time      0.2096
    MIXING:  cpu time      0.1749: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time      0.6738: real time      0.6741

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5975117E-05  (-0.1498646E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3512387 magnetization 

 Broyden mixing:
  rms(total) = 0.11545E-02    rms(broyden)= 0.11544E-02
  rms(prec ) = 0.13405E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5331
  2.5756  1.0119  1.0119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       146.82427180
  -Hartree energ DENC   =      -393.64206663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.63757888
  PAW double counting   =       697.55042120     -699.25235666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.31172447
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06062821 eV

  energy without entropy =      -19.06062821  energy(sigma->0) =      -19.06062821


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




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


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1303: real time      0.1304
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1941: real time      0.1942
    MIXING:  cpu time      0.1765: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time      0.6435: real time      0.6437

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5047001E-05  (-0.1728491E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3512360 magnetization 

 Broyden mixing:
  rms(total) = 0.16776E-03    rms(broyden)= 0.16774E-03
  rms(prec ) = 0.37850E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4539
  2.5195  1.1863  1.1863  0.9235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       146.82427180
  -Hartree energ DENC   =      -393.64301469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.63761836
  PAW double counting   =       697.03577105     -698.73753981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.31097754
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06062316 eV

  energy without entropy =      -19.06062316  energy(sigma->0) =      -19.06062316


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




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


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1311: real time      0.1314
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1952: real time      0.1952
    MIXING:  cpu time      0.1783: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time      0.6472: real time      0.6476

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4484511E-05  (-0.4452816E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3512425 magnetization 

 Broyden mixing:
  rms(total) = 0.90115E-04    rms(broyden)= 0.90113E-04
  rms(prec ) = 0.25377E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7429
  3.1651  2.5089  1.0345  1.0345  0.9714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       146.82427180
  -Hartree energ DENC   =      -393.64247109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.63762791
  PAW double counting   =       697.08310737     -698.78488245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.31152886
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06062765 eV

  energy without entropy =      -19.06062765  energy(sigma->0) =      -19.06062765


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0936
    SETDIJ:  cpu time      0.1311: real time      0.1317
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1907: real time      0.1907
    MIXING:  cpu time      0.1793: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time      0.6435: real time      0.6443

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7111255E-05  (-0.1000221E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3512370 magnetization 

 Broyden mixing:
  rms(total) = 0.58513E-04    rms(broyden)= 0.58508E-04
  rms(prec ) = 0.13306E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9508
  3.8701  2.5381  2.2262  0.9741  1.0480  1.0480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       146.82427180
  -Hartree energ DENC   =      -393.64443350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.63776185
  PAW double counting   =       697.08683518     -698.78863121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.30968655
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06063476 eV

  energy without entropy =      -19.06063476  energy(sigma->0) =      -19.06063476


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1940: real time      0.1941
    MIXING:  cpu time      0.1807: real time      0.1808
    --------------------------------------------
      LOOP:  cpu time      0.6363: real time      0.6365

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1210284E-04  (-0.1664241E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3512358 magnetization 

 Broyden mixing:
  rms(total) = 0.32509E-04    rms(broyden)= 0.32502E-04
  rms(prec ) = 0.64202E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0971
  5.3460  2.7199  2.4175  0.9399  1.0431  1.0431  1.1700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       146.82427180
  -Hartree energ DENC   =      -393.64364750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.63768664
  PAW double counting   =       697.07196553     -698.77375097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.31042004
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06064686 eV

  energy without entropy =      -19.06064686  energy(sigma->0) =      -19.06064686


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2138: real time      0.2138
    MIXING:  cpu time      0.1848: real time      0.1848
    --------------------------------------------
      LOOP:  cpu time      0.6718: real time      0.6719

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4134802E-05  (-0.3309151E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3512372 magnetization 

 Broyden mixing:
  rms(total) = 0.19427E-04    rms(broyden)= 0.19427E-04
  rms(prec ) = 0.40773E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2056
  6.0754  2.6490  2.6490  2.1936  1.0365  1.0365  0.9288  1.0763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       146.82427180
  -Hartree energ DENC   =      -393.64316504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.63765979
  PAW double counting   =       697.07355662     -698.77533921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.31088262
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06065100 eV

  energy without entropy =      -19.06065100  energy(sigma->0) =      -19.06065100


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1311: real time      0.1312
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1972: real time      0.1972
    MIXING:  cpu time      0.1849: real time      0.1850
    --------------------------------------------
      LOOP:  cpu time      0.6559: real time      0.6561

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3865758E-05  (-0.3266730E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3512386 magnetization 

 Broyden mixing:
  rms(total) = 0.15557E-04    rms(broyden)= 0.15555E-04
  rms(prec ) = 0.24543E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2940
  7.4694  3.1951  2.5313  2.2579  1.0549  1.0549  1.1738  0.9181  0.9904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       146.82427180
  -Hartree energ DENC   =      -393.64277132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.63764752
  PAW double counting   =       697.07604578     -698.77782842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.31126790
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06065486 eV

  energy without entropy =      -19.06065486  energy(sigma->0) =      -19.06065486


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2735: real time      0.2736

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7001665E-06  (-0.1729230E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3512386 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       146.82427180
  -Hartree energ DENC   =      -393.64293686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.63765561
  PAW double counting   =       697.07664434     -698.77842947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.31110866
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06065556 eV

  energy without entropy =      -19.06065556  energy(sigma->0) =      -19.06065556


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -44.0134       2 -44.0140       3 -44.0140       4 -72.5102
 
 
 
 E-fermi :  -5.1694     XC(G=0):  -0.3966     alpha+bet : -0.0982

 val. band max:       -5.4312637305   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.5661057455   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8651579850
 Fermi energy:        -5.1693732390

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3038      2.00000
      2     -12.2104      2.00000
      3     -12.2101      2.00000
      4      -5.4313      2.00000
      5      -0.5661      0.00000
      6       0.4501      0.00000
      7       0.6492      0.00000
      8       0.6509      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
 -2.366  -4.085   0.016  -0.001  -0.000
 -4.085  -6.964   0.033  -0.001  -0.000
  0.016   0.033  -0.292  -0.001  -0.000
 -0.001  -0.001  -0.001  -0.326   0.000
 -0.000  -0.000  -0.000   0.000  -0.324
 total augmentation occupancy for first ion, spin component:            1
  3.833  -0.680  -0.745   0.030   0.000
 -0.680   0.150   0.127  -0.006  -0.000
 -0.745   0.127   0.146  -0.004  -0.000
  0.030  -0.006  -0.004   0.048   0.000
  0.000  -0.000  -0.000   0.000   0.019


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


    CHARGE:  cpu time      0.2875: real time      0.2876
    FORLOC:  cpu time      0.0261: real time      0.0261
    FORNL :  cpu time      0.0314: real time      0.0313
    STRESS:  cpu time      0.2896: real time      0.2896
    FORCOR:  cpu time      0.1174: real time      0.1174
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1825: real time      0.1825
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      91.46050    91.45570   -36.09196    -0.00032     0.00022    -0.00001
  Hartree   138.69456   138.69407   116.25443    -0.00001     0.00009     0.00000
  E(xc)     -31.53729   -31.53729   -31.97194    -0.00000    -0.00000     0.00000
  Local    -291.01429  -291.01101  -179.27864     0.00019    -0.00025    -0.00000
  n-local   -25.14714   -25.14724   -26.76213     0.00001     0.00001     0.00000
  augment     1.17857     1.17831     2.19414     0.00000     0.00004     0.00000
  Kinetic   121.02807   121.02865   155.49856     0.00002    -0.00001    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.79659     4.79479    -0.02394    -0.00011     0.00009    -0.00001
  in kB       4.44733     4.44566    -0.02220    -0.00010     0.00009    -0.00001
  external pressure =        2.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.117E-03 -.773E+02 0.288E+01   -.130E-03 0.899E+02 -.342E+01   0.177E-04 -.921E+01 0.341E+00   -.878E-06 0.111E-04 -.135E-04
   -.669E+02 0.386E+02 0.288E+01   0.779E+02 -.450E+02 -.342E+01   -.798E+01 0.460E+01 0.341E+00   0.132E-04 -.291E-05 -.137E-04
   0.669E+02 0.386E+02 0.288E+01   -.779E+02 -.450E+02 -.342E+01   0.798E+01 0.460E+01 0.341E+00   -.134E-04 -.206E-05 -.137E-04
   0.237E-03 -.611E-02 -.610E+01   -.434E-03 0.844E-02 0.102E+02   -.469E-04 -.124E-02 -.355E+01   -.100E-04 0.645E-04 -.145E-03
 -----------------------------------------------------------------------------------------------
   0.141E-03 0.465E-03 0.253E+01   -.227E-13 0.254E-14 0.178E-14   -.130E-03 -.924E-03 -.253E+01   -.112E-04 0.706E-04 -.186E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.70769      5.98002         0.000004      3.417606     -0.197037
      6.81633      5.29376      5.98002         2.961213     -1.709497     -0.197139
      5.18367      5.29376      5.98002        -2.960964     -1.709358     -0.197126
      6.00000      5.76506      6.01994        -0.000253      0.001249      0.591303
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000388     -0.000174


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.06065556 eV

  energy  without entropy=      -19.06065556  energy(sigma->0) =      -19.06065556
 d Force = 0.2389955E-01[ 0.236E-01, 0.242E-01]  d Energy = 0.2389969E-01-0.144E-06
 d Force = 0.6492377E+00[ 0.653E+00, 0.646E+00]  d Ewald  = 0.6492544E+00-0.167E-04
 


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


    POTLOK:  cpu time      0.2512: real time      0.2513


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


 stress matrix after NEB project (eV)
      4.79659     -0.00011     -0.00001
     -0.00011      4.79479      0.00009
     -0.00001      0.00009     -0.02394
  FORCES: max atom, RMS     3.424912    2.980209
  FORCE total and by dimension    5.960418    3.417606
  Stress total and by dimension    6.782172    4.796587
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature     69.955844
 OPT: CG step_size      0.084498


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


      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.4271: real time      0.4272
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      8.5656: real time      8.5707


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1313: real time      0.1314
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1900: real time      0.1901
    MIXING:  cpu time      0.1718: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      0.6234: real time      0.6236

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3248705E+00  (-0.3673734E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3186779 magnetization 

 Broyden mixing:
  rms(total) = 0.14156E+00    rms(broyden)= 0.14152E+00
  rms(prec ) = 0.16930E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.32827020
  -Hartree energ DENC   =      -387.25655318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.30857520
  PAW double counting   =       697.07572935     -698.77751510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -96.19727951
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.38552537 eV

  energy without entropy =      -19.38552537  energy(sigma->0) =      -19.38552537


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




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


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1313: real time      0.1314
     EDDAV:  cpu time      0.0369: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1963: real time      0.1963
    MIXING:  cpu time      0.1727: real time      0.1726
    --------------------------------------------
      LOOP:  cpu time      0.6307: real time      0.6309

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4574264E-01  (-0.2063374E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3291897 magnetization 

 Broyden mixing:
  rms(total) = 0.49932E-01    rms(broyden)= 0.49887E-01
  rms(prec ) = 0.53597E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2554
  1.2554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.32827020
  -Hartree energ DENC   =      -384.22862043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.13474762
  PAW double counting   =       668.45520163     -670.11307699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.04955242
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33978273 eV

  energy without entropy =      -19.33978273  energy(sigma->0) =      -19.33978273


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




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1310: real time      0.1311
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1898: real time      0.1898
    MIXING:  cpu time      0.1736: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      0.6497: real time      0.6500

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4582839E-03  (-0.1577199E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3316991 magnetization 

 Broyden mixing:
  rms(total) = 0.32413E-01    rms(broyden)= 0.32407E-01
  rms(prec ) = 0.33824E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8502
  1.2690  2.4313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.32827020
  -Hartree energ DENC   =      -383.66289183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10139005
  PAW double counting   =       649.77554146     -651.41963933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.59524266
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33932444 eV

  energy without entropy =      -19.33932444  energy(sigma->0) =      -19.33932444


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0937
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      0.0369: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1966: real time      0.1967
    MIXING:  cpu time      0.1748: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time      0.6334: real time      0.6336

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2411994E-03  (-0.6374390E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3300287 magnetization 

 Broyden mixing:
  rms(total) = 0.12067E-01    rms(broyden)= 0.12066E-01
  rms(prec ) = 0.14495E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5103
  2.4696  1.0306  1.0306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.32827020
  -Hartree energ DENC   =      -384.03167328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.11907658
  PAW double counting   =       628.94161986     -630.58052086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.24958582
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33956564 eV

  energy without entropy =      -19.33956564  energy(sigma->0) =      -19.33956564


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1947: real time      0.1947
    MIXING:  cpu time      0.1764: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time      0.6448: real time      0.6450

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2765292E-03  (-0.2252285E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3311870 magnetization 

 Broyden mixing:
  rms(total) = 0.11104E-02    rms(broyden)= 0.11001E-02
  rms(prec ) = 0.14824E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4310
  2.4175  1.2796  1.0134  1.0134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.32827020
  -Hartree energ DENC   =      -383.77281948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10535696
  PAW double counting   =       628.71620977     -630.35236045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.49719380
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33928911 eV

  energy without entropy =      -19.33928911  energy(sigma->0) =      -19.33928911


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1312: real time      0.1313
     EDDAV:  cpu time      0.0369: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1891: real time      0.1891
    MIXING:  cpu time      0.1778: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time      0.6287: real time      0.6289

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4345441E-04  (-0.1050764E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3311386 magnetization 

 Broyden mixing:
  rms(total) = 0.64089E-03    rms(broyden)= 0.64068E-03
  rms(prec ) = 0.94086E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5913
  2.6997  2.2897  0.9951  0.9951  0.9770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.32827020
  -Hartree energ DENC   =      -383.79593125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10689190
  PAW double counting   =       628.93230273     -630.56876409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47534975
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33933257 eV

  energy without entropy =      -19.33933257  energy(sigma->0) =      -19.33933257


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




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


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1319: real time      0.1319
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2115: real time      0.2116
    MIXING:  cpu time      0.1793: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time      0.6651: real time      0.6654

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5389007E-04  (-0.6336661E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3311492 magnetization 

 Broyden mixing:
  rms(total) = 0.16236E-03    rms(broyden)= 0.16227E-03
  rms(prec ) = 0.39161E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6773
  2.8518  2.5360  1.6833  1.0147  1.0147  0.9631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.32827020
  -Hartree energ DENC   =      -383.80175176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10748651
  PAW double counting   =       628.63099047     -630.26740787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47022169
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33938646 eV

  energy without entropy =      -19.33938646  energy(sigma->0) =      -19.33938646


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1893: real time      0.1896
    MIXING:  cpu time      0.1805: real time      0.1805
    --------------------------------------------
      LOOP:  cpu time      0.6567: real time      0.6571

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4498047E-04  (-0.4796553E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3311654 magnetization 

 Broyden mixing:
  rms(total) = 0.24081E-03    rms(broyden)= 0.24079E-03
  rms(prec ) = 0.34012E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7763
  3.6107  2.6076  2.2059  0.9901  0.9901  1.0324  0.9974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.32827020
  -Hartree energ DENC   =      -383.79844119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10729541
  PAW double counting   =       628.65182455     -630.28822928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47339880
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33943144 eV

  energy without entropy =      -19.33943144  energy(sigma->0) =      -19.33943144


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1314: real time      0.1314
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1943: real time      0.1943
    MIXING:  cpu time      0.1828: real time      0.1828
    --------------------------------------------
      LOOP:  cpu time      0.6639: real time      0.6641

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2118980E-04  (-0.2469474E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3311444 magnetization 

 Broyden mixing:
  rms(total) = 0.94234E-04    rms(broyden)= 0.94193E-04
  rms(prec ) = 0.16702E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8805
  4.0989  2.6004  2.3541  1.9879  0.9921  0.9921  1.0266  0.9917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.32827020
  -Hartree energ DENC   =      -383.80167374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10743201
  PAW double counting   =       628.57790871     -630.21432525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47031224
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33945263 eV

  energy without entropy =      -19.33945263  energy(sigma->0) =      -19.33945263


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0939
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1899: real time      0.1899
    MIXING:  cpu time      0.1851: real time      0.1853
    --------------------------------------------
      LOOP:  cpu time      0.6615: real time      0.6619

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1652810E-04  (-0.1349287E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3311449 magnetization 

 Broyden mixing:
  rms(total) = 0.65336E-04    rms(broyden)= 0.65334E-04
  rms(prec ) = 0.95243E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9628
  5.2115  2.8025  2.4142  2.0671  0.9873  0.9873  0.9597  1.1339  1.1014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.32827020
  -Hartree energ DENC   =      -383.79959564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10735155
  PAW double counting   =       628.58860283     -630.22501184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47233394
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33946916 eV

  energy without entropy =      -19.33946916  energy(sigma->0) =      -19.33946916


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0938
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1882: real time      0.1883
    MIXING:  cpu time      0.1873: real time      0.1873
    --------------------------------------------
      LOOP:  cpu time      0.6495: real time      0.6497

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4340082E-05  (-0.1756209E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3311490 magnetization 

 Broyden mixing:
  rms(total) = 0.22076E-04    rms(broyden)= 0.22071E-04
  rms(prec ) = 0.45941E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1345
  6.3107  3.3278  2.5920  2.1177  1.7287  0.9943  0.9943  0.9731  1.0058  1.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.32827020
  -Hartree energ DENC   =      -383.79819889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10729608
  PAW double counting   =       628.60760709     -630.24401496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47368069
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33947350 eV

  energy without entropy =      -19.33947350  energy(sigma->0) =      -19.33947350


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1314: real time      0.1314
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1965: real time      0.1966
    MIXING:  cpu time      0.1883: real time      0.1883
    --------------------------------------------
      LOOP:  cpu time      0.6589: real time      0.6590

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4540010E-05  (-0.1688466E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3311485 magnetization 

 Broyden mixing:
  rms(total) = 0.11727E-04    rms(broyden)= 0.11726E-04
  rms(prec ) = 0.21654E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2414
  7.7160  3.8017  2.6541  2.3577  1.8518  0.9922  0.9922  0.9636  0.9636  1.1815
  1.1815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.32827020
  -Hartree energ DENC   =      -383.79782397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10729588
  PAW double counting   =       628.61277684     -630.24918908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47405558
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33947804 eV

  energy without entropy =      -19.33947804  energy(sigma->0) =      -19.33947804


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1951: real time      0.1951
    MIXING:  cpu time      0.1900: real time      0.1902
    --------------------------------------------
      LOOP:  cpu time      0.6586: real time      0.6589

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1183819E-05  (-0.2398158E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3311500 magnetization 

 Broyden mixing:
  rms(total) = 0.18719E-04    rms(broyden)= 0.18717E-04
  rms(prec ) = 0.23580E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4701
  9.0723  4.4829  3.1685  2.5877  2.1846  1.6857  1.5091  0.9915  0.9915  1.0200
  1.0000  0.9480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.32827020
  -Hartree energ DENC   =      -383.79740854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10727788
  PAW double counting   =       628.61573699     -630.25214807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47445535
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33947922 eV

  energy without entropy =      -19.33947922  energy(sigma->0) =      -19.33947922


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1343: real time      0.1343
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2093: real time      0.2094
    MIXING:  cpu time      0.1943: real time      0.1943
    --------------------------------------------
      LOOP:  cpu time      0.6803: real time      0.6805

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1118634E-05  (-0.3965674E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3311493 magnetization 

 Broyden mixing:
  rms(total) = 0.39433E-05    rms(broyden)= 0.39428E-05
  rms(prec ) = 0.64009E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4056
  9.2934  4.6465  3.2254  2.6135  2.3295  1.6425  1.3009  1.3009  0.9928  0.9928
  0.9410  0.9966  0.9966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.32827020
  -Hartree energ DENC   =      -383.79754423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10728126
  PAW double counting   =       628.60900524     -630.24541664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47432385
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33948034 eV

  energy without entropy =      -19.33948034  energy(sigma->0) =      -19.33948034


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1078: real time      0.1078
    SETDIJ:  cpu time      0.1314: real time      0.1315
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2880: real time      0.2882

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1813033E-06  (-0.2962963E-09)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3311493 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.32827020
  -Hartree energ DENC   =      -383.79770786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10728875
  PAW double counting   =       628.60753279     -630.24394505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47416702
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33948052 eV

  energy without entropy =      -19.33948052  energy(sigma->0) =      -19.33948052


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3785       2 -43.3842       3 -43.3833       4 -72.5283
 
 
 
 E-fermi :  -5.0498     XC(G=0):  -0.3983     alpha+bet : -0.0982

 val. band max:       -5.3437939989   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6456118214   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6981821775
 Fermi energy:        -5.0497537455

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7858      2.00000
      2     -11.8056      2.00000
      3     -11.8019      2.00000
      4      -5.3438      2.00000
      5      -0.6456      0.00000
      6       0.4218      0.00000
      7       0.6241      0.00000
      8       0.6268      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
 -2.362  -4.075   0.015  -0.000  -0.000
 -4.075  -6.945   0.029  -0.001  -0.000
  0.015   0.029  -0.300  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.691  -0.687  -0.640   0.023   0.000
 -0.687   0.151   0.118  -0.005  -0.000
 -0.640   0.118   0.111  -0.003  -0.000
  0.023  -0.005  -0.003   0.037   0.000
  0.000  -0.000  -0.000   0.000   0.014


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


    CHARGE:  cpu time      0.2753: real time      0.2753
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2895: real time      0.2895
    FORCOR:  cpu time      0.1174: real time      0.1174
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1912: real time      0.1913
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      85.29608    85.22419   -36.19204    -0.00526     0.00103    -0.00014
  Hartree   135.58300   135.57885   112.63540    -0.00027    -0.00016     0.00004
  E(xc)     -30.96152   -30.96166   -31.41617    -0.00001    -0.00001     0.00000
  Local    -284.26430  -284.21701  -174.39939     0.00340    -0.00020    -0.00000
  n-local   -23.53972   -23.53725   -25.68509     0.00021    -0.00009     0.00002
  augment     1.18441     1.18472     2.12580     0.00003     0.00003     0.00000
  Kinetic   117.35461   117.36052   152.76485     0.00040     0.00031    -0.00005
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.78615     0.76597    -0.03304    -0.00151     0.00091    -0.00013
  in kB       0.72891     0.71020    -0.03063    -0.00140     0.00084    -0.00012
  external pressure =        0.47 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.187E-02 -.728E+02 0.249E+01   -.200E-02 0.812E+02 -.283E+01   0.256E-03 -.787E+01 0.260E+00   0.153E-07 -.393E-04 0.786E-06
   -.631E+02 0.364E+02 0.249E+01   0.704E+02 -.406E+02 -.284E+01   -.683E+01 0.394E+01 0.261E+00   -.334E-04 0.180E-04 0.783E-06
   0.631E+02 0.364E+02 0.249E+01   -.704E+02 -.406E+02 -.284E+01   0.682E+01 0.394E+01 0.260E+00   0.334E-04 0.180E-04 0.781E-06
   0.397E-02 -.309E-01 -.487E+01   -.669E-02 0.499E-01 0.851E+01   -.725E-03 0.336E-02 -.337E+01   0.214E-06 -.890E-05 -.436E-05
 -----------------------------------------------------------------------------------------------
   0.200E-02 -.117E-01 0.259E+01   -.253E-13 -.185E-13 0.000E+00   -.200E-02 0.112E-01 -.259E+01   0.236E-06 -.122E-04 -.201E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.75658      5.98034         0.000129      0.535684     -0.088811
      6.85852      5.26941      5.98035         0.483666     -0.279982     -0.089803
      5.14146      5.26939      5.98035        -0.480352     -0.278219     -0.089638
      6.00003      5.76489      6.01891        -0.003443      0.022517      0.268252
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000529     -0.000081


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.33948052 eV

  energy  without entropy=      -19.33948052  energy(sigma->0) =      -19.33948052
 d Force = 0.2897863E+00[ 0.801E-01, 0.499E+00]  d Energy = 0.2788250E+00 0.110E-01
 d Force = 0.1251178E+02[ 0.119E+02, 0.131E+02]  d Ewald  = 0.1249600E+02 0.158E-01
 


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


    POTLOK:  cpu time      0.2519: real time      0.2519


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


 stress matrix after NEB project (eV)
      0.78615     -0.00151     -0.00013
     -0.00151      0.76597      0.00091
     -0.00013      0.00091     -0.03304
  FORCES: max atom, RMS     0.566027    0.500971
  FORCE total and by dimension    1.001942    0.535684
  Stress total and by dimension    1.098112    0.786154
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.4350: real time      0.4352
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time     11.2251: real time     11.2309


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




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


    POTLOK:  cpu time      0.0932: real time      0.0932
    SETDIJ:  cpu time      0.1307: real time      0.1308
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1944: real time      0.1944
    MIXING:  cpu time      0.1717: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      0.6270: real time      0.6273

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1990679E-02  (-0.3332076E-01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3311888 magnetization 

 Broyden mixing:
  rms(total) = 0.87903E-02    rms(broyden)= 0.85377E-02
  rms(prec ) = 0.10232E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.33001078
  -Hartree energ DENC   =      -383.78731067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10660691
  PAW double counting   =       628.60985249     -630.24626375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.48363309
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33748966 eV

  energy without entropy =      -19.33748966  energy(sigma->0) =      -19.33748966


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




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


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1894: real time      0.1895
    MIXING:  cpu time      0.1728: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      0.6236: real time      0.6238

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4239177E-04  (-0.2084078E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3313554 magnetization 

 Broyden mixing:
  rms(total) = 0.69489E-02    rms(broyden)= 0.69396E-02
  rms(prec ) = 0.81404E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9371
  0.9371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.33001078
  -Hartree energ DENC   =      -383.78584175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10654737
  PAW double counting   =       628.59420911     -630.23068586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.48493459
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33744727 eV

  energy without entropy =      -19.33744727  energy(sigma->0) =      -19.33744727


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




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1960: real time      0.1961
    MIXING:  cpu time      0.1737: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      0.6310: real time      0.6312

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8465455E-04  (-0.1375517E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3313216 magnetization 

 Broyden mixing:
  rms(total) = 0.32494E-02    rms(broyden)= 0.32490E-02
  rms(prec ) = 0.39676E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5677
  0.9513  2.1841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.33001078
  -Hartree energ DENC   =      -383.79807764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10719581
  PAW double counting   =       628.64112523     -630.27787340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47299107
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33736261 eV

  energy without entropy =      -19.33736261  energy(sigma->0) =      -19.33736261


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1310: real time      0.1311
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2131: real time      0.2131
    MIXING:  cpu time      0.1745: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      0.6611: real time      0.6613

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3194191E-04  (-0.1507102E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3313095 magnetization 

 Broyden mixing:
  rms(total) = 0.93262E-03    rms(broyden)= 0.93261E-03
  rms(prec ) = 0.12934E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5164
  0.9973  1.7759  1.7759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.33001078
  -Hartree energ DENC   =      -383.80248821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10744776
  PAW double counting   =       628.69973554     -630.33666791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.46861629
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33733067 eV

  energy without entropy =      -19.33733067  energy(sigma->0) =      -19.33733067


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1969: real time      0.1969
    MIXING:  cpu time      0.1762: real time      0.1763
    --------------------------------------------
      LOOP:  cpu time      0.6458: real time      0.6460

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2096108E-06  (-0.2008015E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3313256 magnetization 

 Broyden mixing:
  rms(total) = 0.41279E-03    rms(broyden)= 0.41234E-03
  rms(prec ) = 0.76849E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5963
  2.6705  0.8343  1.4402  1.4402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.33001078
  -Hartree energ DENC   =      -383.79861553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10725114
  PAW double counting   =       628.72290405     -630.35979674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47233226
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33733088 eV

  energy without entropy =      -19.33733088  energy(sigma->0) =      -19.33733088


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1314: real time      0.1314
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1953: real time      0.1955
    MIXING:  cpu time      0.1785: real time      0.1785
    --------------------------------------------
      LOOP:  cpu time      0.6478: real time      0.6481

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1125228E-05  (-0.2466844E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3313207 magnetization 

 Broyden mixing:
  rms(total) = 0.22682E-03    rms(broyden)= 0.22680E-03
  rms(prec ) = 0.45965E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5609
  2.5289  2.1801  0.9162  1.0896  1.0896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.33001078
  -Hartree energ DENC   =      -383.80083016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10737775
  PAW double counting   =       628.74122484     -630.37815664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47020400
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33732976 eV

  energy without entropy =      -19.33732976  energy(sigma->0) =      -19.33732976


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.0940
    SETDIJ:  cpu time      0.1321: real time      0.1321
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1887
    MIXING:  cpu time      0.1794: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time      0.6431: real time      0.6432

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1384355E-04  (-0.9212046E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3313200 magnetization 

 Broyden mixing:
  rms(total) = 0.19554E-03    rms(broyden)= 0.19553E-03
  rms(prec ) = 0.37987E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0211
  4.7494  2.5509  1.7069  1.2239  0.8487  1.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.33001078
  -Hartree energ DENC   =      -383.80098797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10737567
  PAW double counting   =       628.73408337     -630.37100507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47006806
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33734360 eV

  energy without entropy =      -19.33734360  energy(sigma->0) =      -19.33734360


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




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


    POTLOK:  cpu time      0.0938: real time      0.0940
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0371: real time      0.0371
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2003: real time      0.2004
    MIXING:  cpu time      0.1812: real time      0.1813
    --------------------------------------------
      LOOP:  cpu time      0.6433: real time      0.6436

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2735924E-04  (-0.6982041E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3313155 magnetization 

 Broyden mixing:
  rms(total) = 0.11850E-03    rms(broyden)= 0.11847E-03
  rms(prec ) = 0.17158E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9518
  4.9863  2.5759  1.8526  1.2290  1.2290  0.9887  0.8011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.33001078
  -Hartree energ DENC   =      -383.80223225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10741908
  PAW double counting   =       628.72006862     -630.35699482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.46889004
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33737096 eV

  energy without entropy =      -19.33737096  energy(sigma->0) =      -19.33737096


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0968: real time      0.0969
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0371: real time      0.0371
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1982: real time      0.1983
    MIXING:  cpu time      0.1815: real time      0.1815
    --------------------------------------------
      LOOP:  cpu time      0.6438: real time      0.6441

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1345729E-04  (-0.1874473E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3313145 magnetization 

 Broyden mixing:
  rms(total) = 0.50076E-04    rms(broyden)= 0.50050E-04
  rms(prec ) = 0.84955E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2225
  6.3371  3.2371  2.5997  1.6089  1.3233  0.9847  0.9174  0.7719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.33001078
  -Hartree energ DENC   =      -383.80200412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10739729
  PAW double counting   =       628.72194708     -630.35887363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.46910950
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33738442 eV

  energy without entropy =      -19.33738442  energy(sigma->0) =      -19.33738442


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0939
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2043: real time      0.2044
    MIXING:  cpu time      0.1835: real time      0.1835
    --------------------------------------------
      LOOP:  cpu time      0.6627: real time      0.6629

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7867612E-05  (-0.9207401E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3313159 magnetization 

 Broyden mixing:
  rms(total) = 0.45276E-04    rms(broyden)= 0.45275E-04
  rms(prec ) = 0.59313E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2893
  7.3935  3.4675  2.4944  1.7550  1.3623  1.3623  0.9812  0.9812  0.8065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.33001078
  -Hartree energ DENC   =      -383.80121450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10735050
  PAW double counting   =       628.72522132     -630.36214393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.46986412
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33739228 eV

  energy without entropy =      -19.33739228  energy(sigma->0) =      -19.33739228


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0953: real time      0.0954
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2055: real time      0.2055
    MIXING:  cpu time      0.1942: real time      0.1942
    --------------------------------------------
      LOOP:  cpu time      0.6756: real time      0.6758

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2772481E-05  (-0.1470570E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3313172 magnetization 

 Broyden mixing:
  rms(total) = 0.16731E-04    rms(broyden)= 0.16727E-04
  rms(prec ) = 0.28489E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4376
  8.2427  3.8996  2.7764  2.7764  1.6138  1.2957  1.0327  1.0327  0.9080  0.7983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.33001078
  -Hartree energ DENC   =      -383.80088360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10733282
  PAW double counting   =       628.72446533     -630.36138639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47018166
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33739506 eV

  energy without entropy =      -19.33739506  energy(sigma->0) =      -19.33739506


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1037: real time      0.1038
    SETDIJ:  cpu time      0.1319: real time      0.1319
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2006: real time      0.2007
    MIXING:  cpu time      0.1927: real time      0.1927
    --------------------------------------------
      LOOP:  cpu time      0.6779: real time      0.6782

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1594066E-05  (-0.8541376E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3313158 magnetization 

 Broyden mixing:
  rms(total) = 0.14910E-04    rms(broyden)= 0.14909E-04
  rms(prec ) = 0.18635E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3766
  8.5900  4.4263  2.9446  2.5120  1.5428  1.3412  1.0694  1.0312  1.0312  0.7984
  0.8549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.33001078
  -Hartree energ DENC   =      -383.80112834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10734769
  PAW double counting   =       628.72607562     -630.36300189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.46994818
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33739665 eV

  energy without entropy =      -19.33739665  energy(sigma->0) =      -19.33739665


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0953: real time      0.0953
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2755: real time      0.2755

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2359301E-06  (-0.2796803E-09)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3313158 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.33001078
  -Hartree energ DENC   =      -383.80104522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10734325
  PAW double counting   =       628.72634570     -630.36327107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47002800
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33739689 eV

  energy without entropy =      -19.33739689  energy(sigma->0) =      -19.33739689


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3788       2 -43.3844       3 -43.3835       4 -72.5273
 
 
 
 E-fermi :  -5.0493     XC(G=0):  -0.4039     alpha+bet : -0.0982

 val. band max:       -5.3398793023   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6460274226   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6938518797
 Fermi energy:        -5.0493259404

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7829      2.00000
      2     -11.8080      2.00000
      3     -11.8043      2.00000
      4      -5.3399      2.00000
      5      -0.6460      0.00000
      6       0.4118      0.00000
      7       0.6232      0.00000
      8       0.6264      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
 -2.362  -4.075   0.015  -0.000  -0.000
 -4.075  -6.945   0.029  -0.001  -0.000
  0.015   0.029  -0.300  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.691  -0.687  -0.640   0.016   0.000
 -0.687   0.151   0.118  -0.004  -0.000
 -0.640   0.118   0.111  -0.002  -0.000
  0.016  -0.004  -0.002   0.037   0.000
  0.000  -0.000  -0.000   0.000   0.014


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


    CHARGE:  cpu time      0.2298: real time      0.2300
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0317: real time      0.0317
    STRESS:  cpu time      0.2875: real time      0.2876
    FORCOR:  cpu time      0.1177: real time      0.1177
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1852: real time      0.1853
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      85.38060    85.30917   -36.35979    -0.00525     0.00046    -0.00007
  Hartree   135.60001   135.59592   112.60502    -0.00027    -0.00016     0.00003
  E(xc)     -30.96112   -30.96126   -31.41686    -0.00001    -0.00001     0.00000
  Local    -284.33988  -284.29296  -174.24697     0.00339     0.00009    -0.00003
  n-local   -23.54544   -23.54299   -25.69342     0.00021    -0.00007     0.00001
  augment     1.18436     1.18470     2.12793     0.00003     0.00003     0.00000
  Kinetic   117.33334   117.33918   152.81247     0.00040     0.00029    -0.00004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.78546     0.76536    -0.03803    -0.00150     0.00063    -0.00009
  in kB       0.72827     0.70963    -0.03526    -0.00139     0.00059    -0.00009
  external pressure =        0.47 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.186E-02 -.728E+02 0.174E+01   -.199E-02 0.813E+02 -.199E+01   0.255E-03 -.787E+01 0.182E+00   0.728E-08 -.806E-05 -.135E-04
   -.631E+02 0.364E+02 0.174E+01   0.704E+02 -.407E+02 -.199E+01   -.683E+01 0.394E+01 0.183E+00   -.594E-05 0.348E-05 -.132E-04
   0.631E+02 0.364E+02 0.174E+01   -.704E+02 -.406E+02 -.199E+01   0.683E+01 0.394E+01 0.183E+00   0.594E-05 0.347E-05 -.132E-04
   0.396E-02 -.309E-01 -.341E+01   -.667E-02 0.499E-01 0.597E+01   -.723E-03 0.335E-02 -.236E+01   0.892E-07 0.295E-05 -.182E-03
 -----------------------------------------------------------------------------------------------
   0.199E-02 -.117E-01 0.182E+01   0.616E-14 0.564E-14 0.000E+00   -.199E-02 0.112E-01 -.182E+01   0.949E-07 0.184E-05 -.222E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.75691      5.98321         0.000129      0.535009     -0.062528
      6.85881      5.26924      5.98322         0.483014     -0.279607     -0.063193
      5.14117      5.26923      5.98322        -0.479711     -0.277849     -0.063079
      6.00003      5.76489      6.01025        -0.003432      0.022447      0.188800
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000468     -0.000064


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.33739689 eV

  energy  without entropy=      -19.33739689  energy(sigma->0) =      -19.33739689
 d Force =-0.2081973E-02[-0.162E-02,-0.254E-02]  d Energy =-0.2083634E-02 0.166E-05
 d Force =-0.1739545E-02[ 0.129E-01,-0.164E-01]  d Ewald  =-0.1740575E-02 0.103E-05
 


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


    POTLOK:  cpu time      0.2548: real time      0.2549


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


 stress matrix after NEB project (eV)
      0.78546     -0.00150     -0.00009
     -0.00150      0.76536      0.00063
     -0.00009      0.00063     -0.03803
  FORCES: max atom, RMS     0.561672    0.488130
  FORCE total and by dimension    0.976260    0.535009
  Stress total and by dimension    1.097351    0.785460
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0012
    WAVPRE:  cpu time      0.4472: real time      0.4474
    FEWALD:  cpu time      0.0024: real time      0.0024
    ORTHCH:  cpu time      0.0113: real time      0.0113
     LOOP+:  cpu time      9.8529: real time      9.8579


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




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


    POTLOK:  cpu time      0.0943: real time      0.0943
    SETDIJ:  cpu time      0.1451: real time      0.1452
     EDDAV:  cpu time      0.0371: real time      0.0372
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1978: real time      0.1978
    MIXING:  cpu time      0.1718: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      0.6463: real time      0.6465

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.9615105E-02  (-0.3564432E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3344550 magnetization 

 Broyden mixing:
  rms(total) = 0.16441E-01    rms(broyden)= 0.16310E-01
  rms(prec ) = 0.19464E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       135.74546285
  -Hartree energ DENC   =      -384.55144409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.14604954
  PAW double counting   =       628.72653941     -630.36346296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.16417396
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32778154 eV

  energy without entropy =      -19.32778154  energy(sigma->0) =      -19.32778154


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




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


    POTLOK:  cpu time      0.0939: real time      0.0940
    SETDIJ:  cpu time      0.1347: real time      0.1347
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2050: real time      0.2050
    MIXING:  cpu time      0.1719: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      0.6549: real time      0.6551

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.4623948E-03  (-0.3903125E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3337377 magnetization 

 Broyden mixing:
  rms(total) = 0.91488E-02    rms(broyden)= 0.91409E-02
  rms(prec ) = 0.10481E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3546
  1.3546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       135.74546285
  -Hartree energ DENC   =      -384.83853550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.16256659
  PAW double counting   =       631.35367737     -632.99473329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.88900485
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32731915 eV

  energy without entropy =      -19.32731915  energy(sigma->0) =      -19.32731915


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




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


    POTLOK:  cpu time      0.0932: real time      0.0934
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1959: real time      0.1961
    MIXING:  cpu time      0.1731: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      0.6418: real time      0.6421

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1042581E-03  (-0.6234890E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3332411 magnetization 

 Broyden mixing:
  rms(total) = 0.41050E-02    rms(broyden)= 0.41039E-02
  rms(prec ) = 0.45894E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4442
  1.4442  1.4442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       135.74546285
  -Hartree energ DENC   =      -384.95757408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.16946897
  PAW double counting   =       634.02867199     -635.67174148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.77475081
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32721489 eV

  energy without entropy =      -19.32721489  energy(sigma->0) =      -19.32721489


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1308: real time      0.1309
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1937: real time      0.1938
    MIXING:  cpu time      0.1739: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time      0.6408: real time      0.6410

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1169801E-04  (-0.1056246E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3334625 magnetization 

 Broyden mixing:
  rms(total) = 0.19991E-02    rms(broyden)= 0.19990E-02
  rms(prec ) = 0.23630E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5498
  2.5048  1.0723  1.0723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       135.74546285
  -Hartree energ DENC   =      -384.91026419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.16703121
  PAW double counting   =       635.05378664     -636.69663793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.81982945
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32720319 eV

  energy without entropy =      -19.32720319  energy(sigma->0) =      -19.32720319


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1310: real time      0.1313
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1958: real time      0.1958
    MIXING:  cpu time      0.1755: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time      0.6446: real time      0.6450

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1226486E-04  (-0.3298596E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3333490 magnetization 

 Broyden mixing:
  rms(total) = 0.51056E-03    rms(broyden)= 0.51043E-03
  rms(prec ) = 0.80008E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4946
  2.3739  1.4731  1.1664  0.9651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       135.74546285
  -Hartree energ DENC   =      -384.93718515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.16859751
  PAW double counting   =       636.24022518     -637.88368261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.79385639
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32719093 eV

  energy without entropy =      -19.32719093  energy(sigma->0) =      -19.32719093


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1886: real time      0.1886
    MIXING:  cpu time      0.1774: real time      0.1775
    --------------------------------------------
      LOOP:  cpu time      0.6391: real time      0.6394

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7121205E-05  (-0.2048432E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3333641 magnetization 

 Broyden mixing:
  rms(total) = 0.23681E-03    rms(broyden)= 0.23675E-03
  rms(prec ) = 0.50670E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4472
  2.4468  1.9609  1.1316  0.8484  0.8484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       135.74546285
  -Hartree energ DENC   =      -384.93285155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.16829714
  PAW double counting   =       636.25798183     -637.90138852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.79794747
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32719805 eV

  energy without entropy =      -19.32719805  energy(sigma->0) =      -19.32719805


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1892: real time      0.1900
    MIXING:  cpu time      0.1783: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time      0.6404: real time      0.6412

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9334698E-05  (-0.8993464E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3333719 magnetization 

 Broyden mixing:
  rms(total) = 0.12559E-03    rms(broyden)= 0.12558E-03
  rms(prec ) = 0.34248E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6012
  2.5410  2.5410  1.4149  1.3296  0.8902  0.8902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       135.74546285
  -Hartree energ DENC   =      -384.93057229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.16814196
  PAW double counting   =       636.34099835     -637.98440443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.80008150
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32720738 eV

  energy without entropy =      -19.32720738  energy(sigma->0) =      -19.32720738


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1893: real time      0.1894
    MIXING:  cpu time      0.1801: real time      0.1801
    --------------------------------------------
      LOOP:  cpu time      0.6306: real time      0.6308

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2201057E-04  (-0.2827534E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3333835 magnetization 

 Broyden mixing:
  rms(total) = 0.14472E-03    rms(broyden)= 0.14471E-03
  rms(prec ) = 0.22543E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8164
  4.2586  2.4836  1.6920  1.2152  1.2152  0.9250  0.9250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       135.74546285
  -Hartree energ DENC   =      -384.92740582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.16794739
  PAW double counting   =       636.32920189     -637.97258300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.80310038
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32722939 eV

  energy without entropy =      -19.32722939  energy(sigma->0) =      -19.32722939


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




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


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1889: real time      0.1889
    MIXING:  cpu time      0.1817: real time      0.1818
    --------------------------------------------
      LOOP:  cpu time      0.6435: real time      0.6438

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1460609E-04  (-0.2153716E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3333673 magnetization 

 Broyden mixing:
  rms(total) = 0.65270E-04    rms(broyden)= 0.65245E-04
  rms(prec ) = 0.11363E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0211
  5.6515  2.5684  2.2724  1.6245  1.0955  1.0955  0.9304  0.9304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       135.74546285
  -Hartree energ DENC   =      -384.93100401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.16813730
  PAW double counting   =       636.32554215     -637.96896536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.79966460
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32724400 eV

  energy without entropy =      -19.32724400  energy(sigma->0) =      -19.32724400


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1914: real time      0.1914
    MIXING:  cpu time      0.1844: real time      0.1845
    --------------------------------------------
      LOOP:  cpu time      0.6485: real time      0.6487

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1158776E-04  (-0.1255618E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3333710 magnetization 

 Broyden mixing:
  rms(total) = 0.36342E-04    rms(broyden)= 0.36339E-04
  rms(prec ) = 0.57382E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2779
  7.3787  3.4409  2.5409  1.7919  1.3509  1.0629  1.0629  0.9359  0.9359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       135.74546285
  -Hartree energ DENC   =      -384.93015809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.16809191
  PAW double counting   =       636.29813965     -637.94154322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.80049637
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32725559 eV

  energy without entropy =      -19.32725559  energy(sigma->0) =      -19.32725559


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1892: real time      0.1893
    MIXING:  cpu time      0.1869: real time      0.1869
    --------------------------------------------
      LOOP:  cpu time      0.6493: real time      0.6494

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4461065E-05  (-0.3767653E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3333719 magnetization 

 Broyden mixing:
  rms(total) = 0.25280E-04    rms(broyden)= 0.25279E-04
  rms(prec ) = 0.35532E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4263
  8.1195  3.7968  2.8901  2.5923  1.7521  0.9340  0.9340  1.1187  1.1187  1.0063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       135.74546285
  -Hartree energ DENC   =      -384.92983146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.16806663
  PAW double counting   =       636.30597171     -637.94937148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.80080597
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32726005 eV

  energy without entropy =      -19.32726005  energy(sigma->0) =      -19.32726005


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0487: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1957: real time      0.1957
    MIXING:  cpu time      0.1879: real time      0.1880
    --------------------------------------------
      LOOP:  cpu time      0.6561: real time      0.6564

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2019403E-05  (-0.1351827E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3333697 magnetization 

 Broyden mixing:
  rms(total) = 0.28069E-04    rms(broyden)= 0.28067E-04
  rms(prec ) = 0.32027E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4495
  8.6776  4.5723  2.9475  2.4938  1.8230  1.4929  1.0596  1.0596  0.9238  0.9238
  0.9707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       135.74546285
  -Hartree energ DENC   =      -384.93014813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.16807491
  PAW double counting   =       636.31150839     -637.95491527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.80049250
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32726207 eV

  energy without entropy =      -19.32726207  energy(sigma->0) =      -19.32726207


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2726: real time      0.2727

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3550281E-06  (-0.9837535E-09)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3333697 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       135.74546285
  -Hartree energ DENC   =      -384.92986086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.16806459
  PAW double counting   =       636.31131389     -637.95471852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.80077205
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32726242 eV

  energy without entropy =      -19.32726242  energy(sigma->0) =      -19.32726242


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.4397       2 -43.4497       3 -43.4481       4 -72.5244
 
 
 
 E-fermi :  -5.0638     XC(G=0):  -0.4033     alpha+bet : -0.0982

 val. band max:       -5.3536939431   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6358403967   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7178535464
 Fermi energy:        -5.0637555422

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8452      2.00000
      2     -11.8540      2.00000
      3     -11.8475      2.00000
      4      -5.3537      2.00000
      5      -0.6358      0.00000
      6       0.4187      0.00000
      7       0.6260      0.00000
      8       0.6292      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
 -2.362  -4.076   0.015  -0.000  -0.000
 -4.076  -6.947   0.030  -0.001  -0.000
  0.015   0.030  -0.299  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.712  -0.688  -0.652   0.024   0.000
 -0.688   0.151   0.119  -0.005  -0.000
 -0.652   0.119   0.115  -0.003  -0.000
  0.024  -0.005  -0.003   0.039  -0.000
  0.000  -0.000  -0.000  -0.000   0.014


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


    CHARGE:  cpu time      0.2307: real time      0.2308
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2886: real time      0.2887
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1860: real time      0.1860
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      86.03378    85.90713   -36.19548    -0.00936    -0.03504     0.00506
  Hartree   135.94458   135.93735   113.04804    -0.00050    -0.00718     0.00106
  E(xc)     -31.02720   -31.02745   -31.47987    -0.00002    -0.00015     0.00002
  Local    -285.08336  -285.00050  -174.94595     0.00604     0.03279    -0.00477
  n-local   -23.72574   -23.72123   -25.80782     0.00036    -0.00080     0.00012
  augment     1.18465     1.18537     2.13296     0.00006     0.00030    -0.00004
  Kinetic   117.76562   117.77614   153.08204     0.00072     0.01126    -0.00163
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.22594     1.19042    -0.03249    -0.00270     0.00118    -0.00018
  in kB       1.13667     1.10374    -0.03012    -0.00250     0.00109    -0.00016
  external pressure =        0.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.326E-02 -.733E+02 0.250E+01   -.348E-02 0.821E+02 -.286E+01   0.454E-03 -.801E+01 0.265E+00   0.975E-07 0.692E-05 0.152E-04
   -.636E+02 0.367E+02 0.246E+01   0.713E+02 -.411E+02 -.282E+01   -.696E+01 0.401E+01 0.262E+00   0.612E-05 -.312E-05 0.153E-04
   0.636E+02 0.367E+02 0.247E+01   -.712E+02 -.411E+02 -.283E+01   0.695E+01 0.401E+01 0.262E+00   -.601E-05 -.317E-05 0.153E-04
   0.702E-02 -.500E-01 -.490E+01   -.120E-01 0.840E-01 0.851E+01   -.117E-02 0.635E-02 -.332E+01   0.218E-06 0.729E-05 0.121E-03
 -----------------------------------------------------------------------------------------------
   0.344E-02 -.211E-01 0.253E+01   -.128E-14 0.319E-14 0.000E+00   -.344E-02 0.207E-01 -.253E+01   0.422E-06 0.791E-05 0.167E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.75089      5.98037         0.000229      0.819450     -0.096642
      6.85350      5.27232      5.98088         0.744988     -0.431518     -0.097971
      5.14646      5.27229      5.98080        -0.739020     -0.428336     -0.097744
      6.00004      5.76477      6.01858        -0.006197      0.040404      0.292358
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000445     -0.000044


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32726242 eV

  energy  without entropy=      -19.32726242  energy(sigma->0) =      -19.32726242
 d Force =-0.1013016E-01[-0.123E-01,-0.799E-02]  d Energy =-0.1013446E-01 0.430E-05
 d Force =-0.1415358E+01[-0.141E+01,-0.142E+01]  d Ewald  =-0.1415452E+01 0.941E-04
 


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


    POTLOK:  cpu time      0.2516: real time      0.2517


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


 stress matrix after NEB project (eV)
      1.22594     -0.00270     -0.00018
     -0.00270      1.19042      0.00118
     -0.00018      0.00118     -0.03249
  FORCES: max atom, RMS     0.866494    0.751327
  FORCE total and by dimension    1.502654    0.819450
  Stress total and by dimension    1.709121    1.225937
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam     -0.180558


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


      MLFF:  cpu time      0.0006: real time      0.0015
    WAVPRE:  cpu time      0.4255: real time      0.4257
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time      9.7843: real time      9.7902


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




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


    POTLOK:  cpu time      0.0930: real time      0.0931
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1950: real time      0.1950
    MIXING:  cpu time      0.1715: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      0.6272: real time      0.6275

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1637439E-01  (-0.1142517E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3285460 magnetization 

 Broyden mixing:
  rms(total) = 0.21531E-01    rms(broyden)= 0.21519E-01
  rms(prec ) = 0.25561E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.72968076
  -Hartree energ DENC   =      -383.86616602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.11340988
  PAW double counting   =       636.30871264     -637.95211717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81040423
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34363646 eV

  energy without entropy =      -19.34363646  energy(sigma->0) =      -19.34363646


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




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


    POTLOK:  cpu time      0.0937: real time      0.0937
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1941: real time      0.1943
    MIXING:  cpu time      0.1722: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      0.6281: real time      0.6283

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1073666E-02  (-0.3673925E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3298062 magnetization 

 Broyden mixing:
  rms(total) = 0.85618E-02    rms(broyden)= 0.85576E-02
  rms(prec ) = 0.94560E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4267
  1.4267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.72968076
  -Hartree energ DENC   =      -383.42717513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08825779
  PAW double counting   =       631.86511748     -633.50217488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.22951648
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34256279 eV

  energy without entropy =      -19.34256279  energy(sigma->0) =      -19.34256279


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




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


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1304: real time      0.1305
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1909: real time      0.1909
    MIXING:  cpu time      0.1729: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time      0.6495: real time      0.6497

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2565117E-04  (-0.8747181E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3304648 magnetization 

 Broyden mixing:
  rms(total) = 0.53236E-02    rms(broyden)= 0.53221E-02
  rms(prec ) = 0.56955E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1753
  1.1753  1.1753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.72968076
  -Hartree energ DENC   =      -383.27269331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.07928560
  PAW double counting   =       628.37475146     -630.00905928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.37775004
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34253714 eV

  energy without entropy =      -19.34253714  energy(sigma->0) =      -19.34253714


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




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


    POTLOK:  cpu time      0.0934: real time      0.0936
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1888: real time      0.1888
    MIXING:  cpu time      0.1740: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time      0.6233: real time      0.6236

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1017030E-04  (-0.1132909E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3302150 magnetization 

 Broyden mixing:
  rms(total) = 0.26733E-02    rms(broyden)= 0.26733E-02
  rms(prec ) = 0.28012E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5152
  2.4956  1.0250  1.0250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.72968076
  -Hartree energ DENC   =      -383.32923293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08222850
  PAW double counting   =       627.32328323     -628.95775870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.32397551
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34252697 eV

  energy without entropy =      -19.34252697  energy(sigma->0) =      -19.34252697


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1905: real time      0.1906
    MIXING:  cpu time      0.1757: real time      0.1757
    --------------------------------------------
      LOOP:  cpu time      0.6389: real time      0.6391

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4482907E-05  (-0.1312485E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3302822 magnetization 

 Broyden mixing:
  rms(total) = 0.23155E-03    rms(broyden)= 0.23144E-03
  rms(prec ) = 0.33125E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4127
  2.4018  1.2908  0.9790  0.9790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.72968076
  -Hartree energ DENC   =      -383.31181609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08106818
  PAW double counting   =       625.36456923     -626.99813015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.34115107
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34253145 eV

  energy without entropy =      -19.34253145  energy(sigma->0) =      -19.34253145


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1892: real time      0.1893
    MIXING:  cpu time      0.1776: real time      0.1776
    --------------------------------------------
      LOOP:  cpu time      0.6395: real time      0.6397

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1901752E-05  (-0.1383117E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3302537 magnetization 

 Broyden mixing:
  rms(total) = 0.14988E-03    rms(broyden)= 0.14983E-03
  rms(prec ) = 0.22178E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5995
  2.4808  2.4808  1.1224  0.9569  0.9569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.72968076
  -Hartree energ DENC   =      -383.31982898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08156244
  PAW double counting   =       625.42649343     -627.06015246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.33353623
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34253335 eV

  energy without entropy =      -19.34253335  energy(sigma->0) =      -19.34253335


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1304: real time      0.1305
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1892: real time      0.1893
    MIXING:  cpu time      0.1792: real time      0.1792
    --------------------------------------------
      LOOP:  cpu time      0.6294: real time      0.6296

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3289917E-05  (-0.6286407E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3302682 magnetization 

 Broyden mixing:
  rms(total) = 0.73634E-04    rms(broyden)= 0.73618E-04
  rms(prec ) = 0.11994E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5414
  2.7419  2.3383  1.2402  1.0009  1.0009  0.9259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.72968076
  -Hartree energ DENC   =      -383.31813523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08152429
  PAW double counting   =       625.40295513     -627.03658168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.33522759
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34253664 eV

  energy without entropy =      -19.34253664  energy(sigma->0) =      -19.34253664


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1911: real time      0.1913
    MIXING:  cpu time      0.1805: real time      0.1806
    --------------------------------------------
      LOOP:  cpu time      0.6442: real time      0.6446

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1984537E-05  (-0.1626485E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3302617 magnetization 

 Broyden mixing:
  rms(total) = 0.27913E-04    rms(broyden)= 0.27896E-04
  rms(prec ) = 0.70385E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7050
  3.1601  2.5872  1.9582  1.2873  0.9972  0.9972  0.9474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.72968076
  -Hartree energ DENC   =      -383.31962741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08160008
  PAW double counting   =       625.38500507     -627.01863941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.33380540
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34253863 eV

  energy without entropy =      -19.34253863  energy(sigma->0) =      -19.34253863


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1890: real time      0.1891
    MIXING:  cpu time      0.1817: real time      0.1818
    --------------------------------------------
      LOOP:  cpu time      0.6437: real time      0.6439

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3730633E-05  (-0.3568034E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3302606 magnetization 

 Broyden mixing:
  rms(total) = 0.20768E-04    rms(broyden)= 0.20765E-04
  rms(prec ) = 0.39570E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7507
  3.9661  2.5294  2.2318  1.2962  1.0046  1.0046  0.9865  0.9865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.72968076
  -Hartree energ DENC   =      -383.31961779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08159569
  PAW double counting   =       625.39940427     -627.03304540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.33380756
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34254236 eV

  energy without entropy =      -19.34254236  energy(sigma->0) =      -19.34254236


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




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


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1938: real time      0.1939
    MIXING:  cpu time      0.1839: real time      0.1839
    --------------------------------------------
      LOOP:  cpu time      0.6637: real time      0.6638

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1234396E-05  (-0.4889241E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3302624 magnetization 

 Broyden mixing:
  rms(total) = 0.10304E-04    rms(broyden)= 0.10302E-04
  rms(prec ) = 0.24386E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9512
  5.0926  2.7415  2.2467  2.2467  1.3027  1.0024  1.0024  0.9629  0.9629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.72968076
  -Hartree energ DENC   =      -383.31908517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08156914
  PAW double counting   =       625.39657957     -627.03021551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.33432006
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34254359 eV

  energy without entropy =      -19.34254359  energy(sigma->0) =      -19.34254359


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1955: real time      0.1955
    MIXING:  cpu time      0.1855: real time      0.1856
    --------------------------------------------
      LOOP:  cpu time      0.6538: real time      0.6541

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1534496E-05  (-0.8795348E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3302629 magnetization 

 Broyden mixing:
  rms(total) = 0.72083E-05    rms(broyden)= 0.72071E-05
  rms(prec ) = 0.12628E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0778
  6.6241  3.0858  2.4970  2.0569  1.4086  0.9988  0.9988  0.9502  0.9502  1.2074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.72968076
  -Hartree energ DENC   =      -383.31871059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08155609
  PAW double counting   =       625.39876993     -627.03240552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.33468347
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34254513 eV

  energy without entropy =      -19.34254513  energy(sigma->0) =      -19.34254513


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2728: real time      0.2728

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4668839E-06  (-0.1251959E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3302629 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.72968076
  -Hartree energ DENC   =      -383.31879699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08156236
  PAW double counting   =       625.39661100     -627.03024746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.33460295
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34254559 eV

  energy without entropy =      -19.34254559  energy(sigma->0) =      -19.34254559


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3622       2 -43.3515       3 -43.3532       4 -72.5298
 
 
 
 E-fermi :  -5.0444     XC(G=0):  -0.4038     alpha+bet : -0.0982

 val. band max:       -5.3384803346   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6515893281   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6868910065
 Fermi energy:        -5.0443510041

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7599      2.00000
      2     -11.7880      2.00000
      3     -11.7810      2.00000
      4      -5.3385      2.00000
      5      -0.6516      0.00000
      6       0.4139      0.00000
      7       0.6222      0.00000
      8       0.6248      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
 -2.361  -4.075   0.015  -0.000   0.000
 -4.075  -6.945   0.029  -0.001   0.000
  0.015   0.029  -0.300  -0.001   0.000
 -0.000  -0.001  -0.001  -0.329  -0.000
  0.000   0.000   0.000  -0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.685  -0.687  -0.637   0.021  -0.000
 -0.687   0.151   0.118  -0.005   0.000
 -0.637   0.118   0.110  -0.003   0.000
  0.021  -0.005  -0.003   0.037  -0.000
 -0.000   0.000   0.000  -0.000   0.014


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


    CHARGE:  cpu time      0.2269: real time      0.2270
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2901: real time      0.2901
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1836: real time      0.1837
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      84.91471    85.05302   -36.23808     0.01086    -0.00265     0.00041
  Hartree   135.42979   135.43667   112.45209     0.00062     0.00041    -0.00005
  E(xc)     -30.93379   -30.93352   -31.38939     0.00002     0.00001    -0.00000
  Local    -283.87667  -283.96617  -174.12473    -0.00716     0.00070    -0.00013
  n-local   -23.45897   -23.46466   -25.63563    -0.00042     0.00022    -0.00003
  augment     1.18472     1.18383     2.12342    -0.00006     0.00006    -0.00000
  Kinetic   117.18264   117.17149   152.64423    -0.00090    -0.00031     0.00005
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.57603     0.61426    -0.03450     0.00297    -0.00156     0.00025
  in kB       0.53408     0.56954    -0.03199     0.00275    -0.00145     0.00023
  external pressure =        0.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.395E-02 -.727E+02 0.231E+01   0.421E-02 0.810E+02 -.263E+01   -.539E-03 -.783E+01 0.240E+00   0.277E-06 -.228E-04 0.131E-05
   -.629E+02 0.363E+02 0.230E+01   0.700E+02 -.404E+02 -.262E+01   -.676E+01 0.391E+01 0.240E+00   -.218E-04 0.884E-05 0.236E-05
   0.629E+02 0.363E+02 0.231E+01   -.700E+02 -.404E+02 -.262E+01   0.676E+01 0.391E+01 0.240E+00   0.216E-04 0.842E-05 0.221E-05
   -.768E-02 0.449E-01 -.450E+01   0.130E-01 -.783E-01 0.788E+01   0.151E-02 -.113E-01 -.314E+01   0.599E-05 -.478E-04 0.283E-04
 -----------------------------------------------------------------------------------------------
   -.401E-02 0.275E-01 0.242E+01   0.123E-13 0.126E-14 0.888E-15   0.401E-02 -.280E-01 -.242E+01   0.605E-05 -.533E-04 0.342E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.75879      5.98099        -0.000284      0.455060     -0.080910
      6.86090      5.26802      5.98099         0.355473     -0.203476     -0.079020
      5.13915      5.26804      5.98099        -0.362026     -0.206930     -0.079325
      5.99995      5.76541      6.01695         0.006837     -0.044654      0.239254
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000525     -0.000108


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34254559 eV

  energy  without entropy=      -19.34254559  energy(sigma->0) =      -19.34254559
 d Force = 0.1533119E-01[ 0.101E-01, 0.205E-01]  d Energy = 0.1528317E-01 0.480E-04
 d Force = 0.2015846E+01[ 0.200E+01, 0.203E+01]  d Ewald  = 0.2015782E+01 0.643E-04
 


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


    POTLOK:  cpu time      0.2512: real time      0.2513


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


 stress matrix after NEB project (eV)
      0.57603      0.00297      0.00025
      0.00297      0.61426     -0.00156
      0.00025     -0.00156     -0.03450
  FORCES: max atom, RMS     0.462197    0.395946
  FORCE total and by dimension    0.791891    0.455060
  Stress total and by dimension    0.842816    0.614265
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature    177.816809
 OPT: CG step_size      0.002932


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


      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.4299: real time      0.4301
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      9.0839: real time      9.0886


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




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


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1916: real time      0.1917
    MIXING:  cpu time      0.1705: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.6231: real time      0.6233

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1403450E-02  (-0.9340482E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3294692 magnetization 

 Broyden mixing:
  rms(total) = 0.37788E-02    rms(broyden)= 0.37669E-02
  rms(prec ) = 0.44707E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.37934288
  -Hartree energ DENC   =      -383.13154098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.07193586
  PAW double counting   =       625.39712934     -627.03076487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.16329848
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34394858 eV

  energy without entropy =      -19.34394858  energy(sigma->0) =      -19.34394858


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




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


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1311: real time      0.1313
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1906: real time      0.1906
    MIXING:  cpu time      0.1717: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      0.6240: real time      0.6242

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3103479E-04  (-0.1427429E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3296525 magnetization 

 Broyden mixing:
  rms(total) = 0.18550E-02    rms(broyden)= 0.18539E-02
  rms(prec ) = 0.20957E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4740
  1.4740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.37934288
  -Hartree energ DENC   =      -383.05992733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.06782505
  PAW double counting   =       624.66669385     -626.29929232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.23180735
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34391754 eV

  energy without entropy =      -19.34391754  energy(sigma->0) =      -19.34391754


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




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


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1304: real time      0.1305
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1958: real time      0.1958
    MIXING:  cpu time      0.1728: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time      0.6417: real time      0.6419

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2105363E-05  (-0.4564110E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3297960 magnetization 

 Broyden mixing:
  rms(total) = 0.10112E-02    rms(broyden)= 0.10108E-02
  rms(prec ) = 0.11209E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2487
  1.2487  1.2487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.37934288
  -Hartree energ DENC   =      -383.02623533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.06587837
  PAW double counting   =       624.00549934     -625.63757191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.26407645
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34391544 eV

  energy without entropy =      -19.34391544  energy(sigma->0) =      -19.34391544


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




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


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2607: real time      0.2608

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5924782E-06  (-0.7636377E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3297960 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.37934288
  -Hartree energ DENC   =      -383.04143856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.06669153
  PAW double counting   =       623.86835534     -625.50052882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.24958488
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34391485 eV

  energy without entropy =      -19.34391485  energy(sigma->0) =      -19.34391485


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3523       2 -43.3318       3 -43.3352       4 -72.5299
 
 
 
 E-fermi :  -5.0392     XC(G=0):  -0.3963     alpha+bet : -0.0982

 val. band max:       -5.3352024313   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6529256832   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6822767482
 Fermi energy:        -5.0391762841

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7442      2.00000
      2     -11.7794      2.00000
      3     -11.7660      2.00000
      4      -5.3352      2.00000
      5      -0.6529      0.00000
      6       0.4197      0.00000
      7       0.6230      0.00000
      8       0.6262      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
 -2.361  -4.075   0.015  -0.000   0.000
 -4.075  -6.944   0.029  -0.001   0.000
  0.015   0.029  -0.300  -0.001   0.000
 -0.000  -0.001  -0.001  -0.329  -0.000
  0.000   0.000   0.000  -0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.681  -0.687  -0.635   0.020  -0.000
 -0.687   0.150   0.117  -0.004   0.000
 -0.635   0.117   0.110  -0.003   0.000
  0.020  -0.004  -0.003   0.037  -0.000
 -0.000   0.000   0.000  -0.000   0.014


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


    CHARGE:  cpu time      0.2274: real time      0.2275
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2890: real time      0.2891
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1692: real time      0.1693
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      84.69103    84.95169   -36.26341     0.02025    -0.00448     0.00068
  Hartree   135.33767   135.35117   112.34365     0.00116     0.00073    -0.00010
  E(xc)     -30.91785   -30.91735   -31.37403     0.00004     0.00001    -0.00000
  Local    -283.64600  -283.81593  -173.96606    -0.01338     0.00109    -0.00017
  n-local   -23.41107   -23.42149   -25.60613    -0.00078     0.00038    -0.00006
  augment     1.18484     1.18325     2.12187    -0.00011     0.00007    -0.00000
  Kinetic   117.08035   117.05882   152.57001    -0.00169    -0.00067     0.00011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.45257     0.52376    -0.04050     0.00549    -0.00285     0.00045
  in kB       0.41961     0.48562    -0.03755     0.00509    -0.00265     0.00041
  external pressure =        0.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.737E-02 -.726E+02 0.220E+01   0.782E-02 0.808E+02 -.251E+01   -.101E-02 -.781E+01 0.229E+00   0.280E-04 -.855E-03 0.122E-02
   -.627E+02 0.363E+02 0.220E+01   0.697E+02 -.403E+02 -.250E+01   -.672E+01 0.389E+01 0.227E+00   -.951E-03 0.394E-03 0.124E-02
   0.627E+02 0.363E+02 0.220E+01   -.698E+02 -.403E+02 -.250E+01   0.673E+01 0.389E+01 0.228E+00   0.942E-03 0.356E-03 0.124E-02
   -.148E-01 0.917E-01 -.429E+01   0.244E-01 -.153E+00 0.751E+01   0.267E-02 -.189E-01 -.301E+01   0.437E-03 -.278E-02 0.105E-01
 -----------------------------------------------------------------------------------------------
   -.786E-02 0.527E-01 0.231E+01   0.595E-14 -.104E-13 0.888E-15   0.734E-02 -.499E-01 -.232E+01   0.455E-03 -.289E-02 0.142E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76010      5.98137        -0.000519      0.408342     -0.076001
      6.86229      5.26720      5.98136         0.281910     -0.159546     -0.072675
      5.13780      5.26725      5.98136        -0.294022     -0.165939     -0.073213
      5.99990      5.76572      6.01581         0.012632     -0.082856      0.221890
 -----------------------------------------------------------------------------------
    total drift:                               -0.000069     -0.000076     -0.001177


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34391485 eV

  energy  without entropy=      -19.34391485  energy(sigma->0) =      -19.34391485
 d Force = 0.1374280E-02[ 0.122E-02, 0.153E-02]  d Energy = 0.1369250E-02 0.503E-05
 d Force = 0.3503377E+00[ 0.350E+00, 0.351E+00]  d Ewald  = 0.3503379E+00-0.177E-06
 


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


    POTLOK:  cpu time      0.2516: real time      0.2517


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


 stress matrix after NEB project (eV)
      0.45257      0.00549      0.00045
      0.00549      0.52376     -0.00285
      0.00045     -0.00285     -0.04050
  FORCES: max atom, RMS     0.415354    0.338502
  FORCE total and by dimension    0.677003    0.408342
  Stress total and by dimension    0.693437    0.523757
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0013
    WAVPRE:  cpu time      0.4310: real time      0.4311
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      3.9055: real time      3.9084


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




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


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1953: real time      0.1953
    MIXING:  cpu time      0.1707: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      0.6265: real time      0.6267

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1761381E-02  (-0.3329904E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3298466 magnetization 

 Broyden mixing:
  rms(total) = 0.87776E-02    rms(broyden)= 0.85229E-02
  rms(prec ) = 0.10206E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.38562152
  -Hartree energ DENC   =      -383.02903438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.06586192
  PAW double counting   =       623.49754957     -625.12953771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.26586266
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34215406 eV

  energy without entropy =      -19.34215406  energy(sigma->0) =      -19.34215406


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




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


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1898: real time      0.1900
    MIXING:  cpu time      0.1714: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time      0.6226: real time      0.6228

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5140963E-04  (-0.2021962E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3299650 magnetization 

 Broyden mixing:
  rms(total) = 0.69436E-02    rms(broyden)= 0.69344E-02
  rms(prec ) = 0.81404E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9312
  0.9312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.38562152
  -Hartree energ DENC   =      -383.02621748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.06574911
  PAW double counting   =       623.52788097     -625.16000689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.26837754
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34210265 eV

  energy without entropy =      -19.34210265  energy(sigma->0) =      -19.34210265


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




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


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1307: real time      0.1308
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1934: real time      0.1935
    MIXING:  cpu time      0.1736: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      0.6282: real time      0.6284

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8722508E-04  (-0.1383712E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3299079 magnetization 

 Broyden mixing:
  rms(total) = 0.32507E-02    rms(broyden)= 0.32503E-02
  rms(prec ) = 0.39938E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5656
  0.9333  2.1978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.38562152
  -Hartree energ DENC   =      -383.04267156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.06664507
  PAW double counting   =       623.59066733     -625.22306391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.25246155
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34201542 eV

  energy without entropy =      -19.34201542  energy(sigma->0) =      -19.34201542


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1958: real time      0.1958
    MIXING:  cpu time      0.1745: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time      0.6433: real time      0.6435

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3344148E-04  (-0.1505359E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3298861 magnetization 

 Broyden mixing:
  rms(total) = 0.94885E-03    rms(broyden)= 0.94883E-03
  rms(prec ) = 0.13328E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5180
  0.9736  1.7902  1.7902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.38562152
  -Hartree energ DENC   =      -383.04842725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.06696702
  PAW double counting   =       623.65019576     -625.28273079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.24685592
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34198198 eV

  energy without entropy =      -19.34198198  energy(sigma->0) =      -19.34198198


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1896: real time      0.1897
    MIXING:  cpu time      0.1767: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time      0.6394: real time      0.6397

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2900819E-05  (-0.2165559E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3299137 magnetization 

 Broyden mixing:
  rms(total) = 0.45049E-03    rms(broyden)= 0.45005E-03
  rms(prec ) = 0.82507E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5646
  2.5724  0.8476  1.4192  1.4192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.38562152
  -Hartree energ DENC   =      -383.04152266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.06659831
  PAW double counting   =       623.64500126     -625.27745412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.25347687
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34198488 eV

  energy without entropy =      -19.34198488  energy(sigma->0) =      -19.34198488


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1314: real time      0.1314
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2738: real time      0.2739

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4847918E-06  (-0.2934115E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3299137 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.38562152
  -Hartree energ DENC   =      -383.04494256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.06678716
  PAW double counting   =       623.65292300     -625.28541534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.25020682
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34198537 eV

  energy without entropy =      -19.34198537  energy(sigma->0) =      -19.34198537


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3530       2 -43.3330       3 -43.3363       4 -72.5299
 
 
 
 E-fermi :  -5.0421     XC(G=0):  -0.4145     alpha+bet : -0.0982

 val. band max:       -5.3319641178   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6537011426   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6782629752
 Fermi energy:        -5.0420699308

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7423      2.00000
      2     -11.7820      2.00000
      3     -11.7688      2.00000
      4      -5.3320      2.00000
      5      -0.6537      0.00000
      6       0.3899      0.00000
      7       0.6183      0.00000
      8       0.6216      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
 -2.361  -4.075   0.015  -0.000   0.000
 -4.075  -6.944   0.029  -0.001   0.000
  0.015   0.029  -0.300  -0.001   0.000
 -0.000  -0.001  -0.001  -0.329  -0.000
  0.000   0.000   0.000  -0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.681  -0.687  -0.635   0.014  -0.000
 -0.687   0.150   0.117  -0.003   0.000
 -0.635   0.117   0.110  -0.002   0.000
  0.014  -0.003  -0.002   0.037  -0.000
 -0.000   0.000   0.000  -0.000   0.014


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


    CHARGE:  cpu time      0.2274: real time      0.2275
    FORLOC:  cpu time      0.0262: real time      0.0263
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2868: real time      0.2869
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1723: real time      0.1724
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      84.76653    85.02750   -36.40844     0.02025    -0.00310     0.00045
  Hartree   135.35697   135.37042   112.32102     0.00115     0.00046    -0.00007
  E(xc)     -30.91747   -30.91695   -31.37454     0.00004     0.00001    -0.00000
  Local    -283.71751  -283.88737  -173.83617    -0.01335     0.00087    -0.00012
  n-local   -23.41738   -23.42782   -25.61477    -0.00078     0.00025    -0.00004
  augment     1.18482     1.18331     2.12399    -0.00011     0.00005    -0.00000
  Kinetic   117.06582   117.04454   152.61735    -0.00166    -0.00041     0.00007
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.45538     0.52722    -0.03796     0.00554    -0.00188     0.00029
  in kB       0.42223     0.48883    -0.03520     0.00514    -0.00174     0.00027
  external pressure =        0.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.734E-02 -.726E+02 0.147E+01   0.781E-02 0.808E+02 -.167E+01   -.100E-02 -.781E+01 0.152E+00   0.872E-06 0.280E-03 0.202E-02
   -.627E+02 0.363E+02 0.146E+01   0.698E+02 -.403E+02 -.166E+01   -.672E+01 0.389E+01 0.151E+00   0.260E-03 -.157E-03 0.202E-02
   0.628E+02 0.363E+02 0.146E+01   -.698E+02 -.403E+02 -.166E+01   0.673E+01 0.389E+01 0.151E+00   -.258E-03 -.156E-03 0.202E-02
   -.145E-01 0.892E-01 -.286E+01   0.244E-01 -.153E+00 0.500E+01   0.280E-02 -.197E-01 -.200E+01   0.115E-05 -.529E-05 0.142E-01
 -----------------------------------------------------------------------------------------------
   -.747E-02 0.502E-01 0.153E+01   -.471E-14 -.255E-13 -.888E-15   0.746E-02 -.507E-01 -.155E+01   0.438E-05 -.383E-04 0.202E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76037      5.98424        -0.000530      0.408082     -0.050733
      6.86253      5.26706      5.98424         0.281353     -0.159176     -0.048504
      5.13757      5.26711      5.98424        -0.293529     -0.165594     -0.048863
      5.99990      5.76572      6.00715         0.012706     -0.083312      0.148099
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000454      0.000148


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34198537 eV

  energy  without entropy=      -19.34198537  energy(sigma->0) =      -19.34198537
 d Force =-0.1842686E-02[-0.142E-02,-0.227E-02]  d Energy =-0.1929480E-02 0.868E-04
 d Force =-0.6277328E-02[ 0.824E-02,-0.208E-01]  d Ewald  =-0.6278643E-02 0.132E-05
 


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


    POTLOK:  cpu time      0.2541: real time      0.2542


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


 stress matrix after NEB project (eV)
      0.45538      0.00554      0.00029
      0.00554      0.52722     -0.00188
      0.00029     -0.00188     -0.03796
  FORCES: max atom, RMS     0.411224    0.324407
  FORCE total and by dimension    0.648813    0.408082
  Stress total and by dimension    0.697744    0.527221
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0011
    WAVPRE:  cpu time      0.4306: real time      0.4308
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0123: real time      0.0123
     LOOP+:  cpu time      5.1952: real time      5.1983


--------------------------------------- Ionic step       13  -------------------------------------------




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


    POTLOK:  cpu time      0.1037: real time      0.1037
    SETDIJ:  cpu time      0.1312: real time      0.1313
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1929: real time      0.1929
    MIXING:  cpu time      0.1739: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time      0.6388: real time      0.6390

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6121905E-02  (-0.3672161E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3330000 magnetization 

 Broyden mixing:
  rms(total) = 0.16302E-01    rms(broyden)= 0.16165E-01
  rms(prec ) = 0.19307E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.75533099
  -Hartree energ DENC   =      -383.77415673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10433985
  PAW double counting   =       623.64418094     -625.27665800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.92214770
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33586298 eV

  energy without entropy =      -19.33586298  energy(sigma->0) =      -19.33586298


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0969: real time      0.0970
    SETDIJ:  cpu time      0.1319: real time      0.1320
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2029: real time      0.2029
    MIXING:  cpu time      0.1719: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      0.6407: real time      0.6410

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4063452E-03  (-0.4058846E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322214 magnetization 

 Broyden mixing:
  rms(total) = 0.92000E-02    rms(broyden)= 0.91912E-02
  rms(prec ) = 0.10439E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3083
  1.3083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.75533099
  -Hartree energ DENC   =      -384.06297462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.12095383
  PAW double counting   =       626.18770210     -627.82424111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.64547548
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33545663 eV

  energy without entropy =      -19.33545663  energy(sigma->0) =      -19.33545663


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1991: real time      0.1992
    MIXING:  cpu time      0.1723: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time      0.6445: real time      0.6447

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3856896E-04  (-0.7216242E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3317160 magnetization 

 Broyden mixing:
  rms(total) = 0.45023E-02    rms(broyden)= 0.45010E-02
  rms(prec ) = 0.50256E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3360
  1.3360  1.3360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.75533099
  -Hartree energ DENC   =      -384.17812618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.12757541
  PAW double counting   =       628.68257273     -630.32091484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.53510385
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33541806 eV

  energy without entropy =      -19.33541806  energy(sigma->0) =      -19.33541806


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0936
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0377: real time      0.0377
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2067: real time      0.2068
    MIXING:  cpu time      0.1938: real time      0.1938
    --------------------------------------------
      LOOP:  cpu time      0.6629: real time      0.6632

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5232093E-05  (-0.1282106E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3319763 magnetization 

 Broyden mixing:
  rms(total) = 0.23249E-02    rms(broyden)= 0.23248E-02
  rms(prec ) = 0.26633E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5472
  2.5525  1.0445  1.0445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.75533099
  -Hartree energ DENC   =      -384.12187967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.12459515
  PAW double counting   =       629.59813219     -631.23620677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.58864286
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33542329 eV

  energy without entropy =      -19.33542329  energy(sigma->0) =      -19.33542329


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0938
    SETDIJ:  cpu time      0.1448: real time      0.1449
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1925: real time      0.1925
    MIXING:  cpu time      0.1750: real time      0.1751
    --------------------------------------------
      LOOP:  cpu time      0.6550: real time      0.6552

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3714979E-05  (-0.4344640E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3318678 magnetization 

 Broyden mixing:
  rms(total) = 0.50507E-03    rms(broyden)= 0.50496E-03
  rms(prec ) = 0.72267E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4225
  2.3251  1.2422  1.0613  1.0613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.75533099
  -Hartree energ DENC   =      -384.14768427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.12611803
  PAW double counting   =       630.98147526     -632.62025370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.56365356
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33541958 eV

  energy without entropy =      -19.33541958  energy(sigma->0) =      -19.33541958


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1037: real time      0.1038
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1922: real time      0.1924
    MIXING:  cpu time      0.1766: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time      0.6527: real time      0.6531

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1476387E-05  (-0.3048072E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3318819 magnetization 

 Broyden mixing:
  rms(total) = 0.28688E-03    rms(broyden)= 0.28681E-03
  rms(prec ) = 0.47621E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4668
  2.3584  2.0313  1.1469  0.8988  0.8988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.75533099
  -Hartree energ DENC   =      -384.14315756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.12581903
  PAW double counting   =       630.90584672     -632.54456206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.56794585
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33542106 eV

  energy without entropy =      -19.33542106  energy(sigma->0) =      -19.33542106


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2723: real time      0.2724

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3381904E-06  (-0.8683057E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3318819 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       134.75533099
  -Hartree energ DENC   =      -384.14200313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.12573330
  PAW double counting   =       630.99945938     -632.63820125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.56898768
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33542072 eV

  energy without entropy =      -19.33542072  energy(sigma->0) =      -19.33542072


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3973       2 -43.4033       3 -43.4022       4 -72.5262
 
 
 
 E-fermi :  -5.0469     XC(G=0):  -0.4043     alpha+bet : -0.0982

 val. band max:       -5.3449081244   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6369016197   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7080065047
 Fermi energy:        -5.0468858743

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8022      2.00000
      2     -11.8210      2.00000
      3     -11.8164      2.00000
      4      -5.3449      2.00000
      5      -0.6369      0.00000
      6       0.4006      0.00000
      7       0.6340      0.00000
      8       0.6366      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
 -2.362  -4.075   0.015  -0.000  -0.000
 -4.075  -6.946   0.029  -0.001  -0.000
  0.015   0.029  -0.300  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.329  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.698  -0.688  -0.644   0.020   0.000
 -0.688   0.151   0.118  -0.004  -0.000
 -0.644   0.118   0.112  -0.002  -0.000
  0.020  -0.004  -0.002   0.038   0.000
  0.000  -0.000  -0.000   0.000   0.014


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


    CHARGE:  cpu time      0.2401: real time      0.2402
    FORLOC:  cpu time      0.0294: real time      0.0294
    FORNL :  cpu time      0.0315: real time      0.0315
    STRESS:  cpu time      0.2895: real time      0.2897
    FORCOR:  cpu time      0.1175: real time      0.1176
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1815: real time      0.1815
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      85.55831    85.46155   -36.26456    -0.00890     0.17250    -0.02646
  Hartree   135.70080   135.69076   112.74604    -0.00091     0.03188    -0.00486
  E(xc)     -30.98119   -30.98147   -31.43580    -0.00003     0.00064    -0.00010
  Local    -284.55063  -284.47749  -174.49885     0.00670    -0.15435     0.02363
  n-local   -23.59764   -23.59524   -25.72528     0.00025     0.00299    -0.00045
  augment     1.18448     1.18491     2.12877     0.00005    -0.00132     0.00021
  Kinetic   117.46550   117.47843   152.87932     0.00118    -0.05021     0.00768
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.91323     0.89504    -0.03675    -0.00165     0.00214    -0.00035
  in kB       0.84673     0.82987    -0.03408    -0.00153     0.00198    -0.00033
  external pressure =        0.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.440E-02 -.730E+02 0.209E+01   -.467E-02 0.815E+02 -.239E+01   0.597E-03 -.792E+01 0.219E+00   -.170E-04 -.350E-03 -.108E-02
   -.632E+02 0.365E+02 0.226E+01   0.707E+02 -.408E+02 -.258E+01   -.687E+01 0.396E+01 0.238E+00   -.319E-03 0.286E-03 -.112E-02
   0.632E+02 0.365E+02 0.223E+01   -.707E+02 -.408E+02 -.255E+01   0.686E+01 0.396E+01 0.235E+00   0.302E-03 0.296E-03 -.111E-02
   0.155E-02 -.130E-01 -.431E+01   -.367E-02 0.247E-01 0.752E+01   -.199E-02 0.976E-02 -.296E+01   -.133E-03 0.830E-03 -.805E-02
 -----------------------------------------------------------------------------------------------
   0.320E-02 -.163E-01 0.228E+01   0.130E-13 0.834E-14 0.000E+00   -.301E-02 0.146E-01 -.227E+01   -.167E-03 0.106E-02 -.114E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99998      6.75494      5.98308         0.000308      0.624304     -0.080241
      6.85719      5.27025      5.98079         0.559485     -0.324366     -0.082598
      5.14278      5.27026      5.98116        -0.555540     -0.322444     -0.082168
      6.00005      5.76482      6.01559        -0.004253      0.022505      0.245006
 -----------------------------------------------------------------------------------
    total drift:                                0.000024     -0.000626      0.000477


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.33542072 eV

  energy  without entropy=      -19.33542072  energy(sigma->0) =      -19.33542072
 d Force =-0.6608954E-02[-0.865E-02,-0.457E-02]  d Energy =-0.6564649E-02-0.443E-04
 d Force =-0.1369612E+01[-0.136E+01,-0.138E+01]  d Ewald  =-0.1369709E+01 0.976E-04
 


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


    POTLOK:  cpu time      0.2643: real time      0.2644


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


 stress matrix after NEB project (eV)
      0.91323     -0.00165     -0.00035
     -0.00165      0.89504      0.00214
     -0.00035      0.00214     -0.03675
  FORCES: max atom, RMS     0.651965    0.570340
  FORCE total and by dimension    1.140680    0.624304
  Stress total and by dimension    1.279241    0.913230
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam      0.000000


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


      MLFF:  cpu time      0.0007: real time      0.0017
    WAVPRE:  cpu time      0.4506: real time      0.4507
    FEWALD:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      5.9873: real time      5.9917


--------------------------------------- Ionic step       14  -------------------------------------------




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


    POTLOK:  cpu time      0.0939: real time      0.0940
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1953: real time      0.1960
    MIXING:  cpu time      0.1712: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      0.6283: real time      0.6292

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1182042E-01  (-0.1123364E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268969 magnetization 

 Broyden mixing:
  rms(total) = 0.22059E-01    rms(broyden)= 0.22052E-01
  rms(prec ) = 0.26225E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.70098738
  -Hartree energ DENC   =      -383.04760736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.06955807
  PAW double counting   =       630.98086052     -632.61955122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.56473654
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34724147 eV

  energy without entropy =      -19.34724147  energy(sigma->0) =      -19.34724147


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1939: real time      0.1939
    MIXING:  cpu time      0.1719: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time      0.6382: real time      0.6384

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1089054E-02  (-0.4304770E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3283298 magnetization 

 Broyden mixing:
  rms(total) = 0.85910E-02    rms(broyden)= 0.85855E-02
  rms(prec ) = 0.93472E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3512
  1.3512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.70098738
  -Hartree energ DENC   =      -382.59341211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.04350550
  PAW double counting   =       626.38945871     -628.02162672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.99831286
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34615242 eV

  energy without entropy =      -19.34615242  energy(sigma->0) =      -19.34615242


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1959: real time      0.1959
    MIXING:  cpu time      0.1728: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      0.6409: real time      0.6413

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3130751E-04  (-0.4307470E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3288128 magnetization 

 Broyden mixing:
  rms(total) = 0.48894E-02    rms(broyden)= 0.48883E-02
  rms(prec ) = 0.51287E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7095
  1.3543  2.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.70098738
  -Hartree energ DENC   =      -382.47299883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03641999
  PAW double counting   =       623.12650832     -624.75621874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.11406691
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34612111 eV

  energy without entropy =      -19.34612111  energy(sigma->0) =      -19.34612111


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1902: real time      0.1903
    MIXING:  cpu time      0.1742: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time      0.6245: real time      0.6247

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1267312E-04  (-0.1428780E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3285547 magnetization 

 Broyden mixing:
  rms(total) = 0.16331E-02    rms(broyden)= 0.16329E-02
  rms(prec ) = 0.19791E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5173
  2.4779  1.0370  1.0370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.70098738
  -Hartree energ DENC   =      -382.52760091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03905499
  PAW double counting   =       620.39000014     -622.01931732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.06250574
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34613378 eV

  energy without entropy =      -19.34613378  energy(sigma->0) =      -19.34613378


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0617: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1955: real time      0.1955
    MIXING:  cpu time      0.1758: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      0.6569: real time      0.6571

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3018342E-05  (-0.4514951E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3287237 magnetization 

 Broyden mixing:
  rms(total) = 0.18702E-03    rms(broyden)= 0.18609E-03
  rms(prec ) = 0.25773E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4173
  2.3980  1.2499  1.0106  1.0106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.70098738
  -Hartree energ DENC   =      -382.48931048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03695719
  PAW double counting   =       619.89228507     -621.52103105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09926655
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34613076 eV

  energy without entropy =      -19.34613076  energy(sigma->0) =      -19.34613076


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1937: real time      0.1937
    MIXING:  cpu time      0.1772: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time      0.6431: real time      0.6434

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2309192E-05  (-0.4231916E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3287089 magnetization 

 Broyden mixing:
  rms(total) = 0.11036E-03    rms(broyden)= 0.11035E-03
  rms(prec ) = 0.16183E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6026
  2.6643  2.3379  1.1027  0.9542  0.9542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.70098738
  -Hartree energ DENC   =      -382.49373957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03724305
  PAW double counting   =       619.92553629     -621.55435092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09505698
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34613307 eV

  energy without entropy =      -19.34613307  energy(sigma->0) =      -19.34613307


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1888: real time      0.1889
    MIXING:  cpu time      0.1784: real time      0.1784
    --------------------------------------------
      LOOP:  cpu time      0.6399: real time      0.6401

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3166843E-05  (-0.3319161E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3287140 magnetization 

 Broyden mixing:
  rms(total) = 0.33641E-04    rms(broyden)= 0.33622E-04
  rms(prec ) = 0.71424E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5532
  2.7444  2.3556  1.1397  1.1397  0.9700  0.9700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.70098738
  -Hartree energ DENC   =      -382.49380931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03728578
  PAW double counting   =       619.86007856     -621.48888339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09504293
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34613624 eV

  energy without entropy =      -19.34613624  energy(sigma->0) =      -19.34613624


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0939
    SETDIJ:  cpu time      0.1305: real time      0.1306
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1904: real time      0.1905
    MIXING:  cpu time      0.1805: real time      0.1805
    --------------------------------------------
      LOOP:  cpu time      0.6442: real time      0.6445

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2118246E-05  (-0.1304374E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3287099 magnetization 

 Broyden mixing:
  rms(total) = 0.23820E-04    rms(broyden)= 0.23812E-04
  rms(prec ) = 0.49772E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7606
  3.3103  2.6356  2.2349  1.1634  0.9983  0.9983  0.9837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.70098738
  -Hartree energ DENC   =      -382.49472229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03733451
  PAW double counting   =       619.86188425     -621.49069846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09417143
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34613836 eV

  energy without entropy =      -19.34613836  energy(sigma->0) =      -19.34613836


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.0940
    SETDIJ:  cpu time      0.1305: real time      0.1306
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1891: real time      0.1891
    MIXING:  cpu time      0.1824: real time      0.1826
    --------------------------------------------
      LOOP:  cpu time      0.6450: real time      0.6453

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2194954E-05  (-0.1591504E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3287116 magnetization 

 Broyden mixing:
  rms(total) = 0.10178E-04    rms(broyden)= 0.10177E-04
  rms(prec ) = 0.25558E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7529
  3.8072  2.5393  2.1957  1.4464  1.0338  1.0338  0.9837  0.9837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.70098738
  -Hartree energ DENC   =      -382.49409362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03729905
  PAW double counting   =       619.86889257     -621.49770214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09477146
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34614055 eV

  energy without entropy =      -19.34614055  energy(sigma->0) =      -19.34614055


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2860: real time      0.2861

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8869112E-06  (-0.2125331E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3287116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.70098738
  -Hartree energ DENC   =      -382.49391447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03729459
  PAW double counting   =       619.86642405     -621.49523293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09494773
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34614144 eV

  energy without entropy =      -19.34614144  energy(sigma->0) =      -19.34614144


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3249       2 -43.3023       3 -43.3060       4 -72.5328
 
 
 
 E-fermi :  -5.0374     XC(G=0):  -0.4075     alpha+bet : -0.0982

 val. band max:       -5.3301161779   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6627167792   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6673993987
 Fermi energy:        -5.0373696768

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7158      2.00000
      2     -11.7584      2.00000
      3     -11.7432      2.00000
      4      -5.3301      2.00000
      5      -0.6627      0.00000
      6       0.4102      0.00000
      7       0.6153      0.00000
      8       0.6184      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
 -2.361  -4.074   0.015  -0.000   0.000
 -4.074  -6.944   0.029  -0.001   0.000
  0.015   0.029  -0.301  -0.001   0.000
 -0.000  -0.001  -0.001  -0.329  -0.000
  0.000   0.000   0.000  -0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.670  -0.686  -0.630   0.020  -0.000
 -0.686   0.150   0.117  -0.004   0.000
 -0.630   0.117   0.108  -0.002   0.000
  0.020  -0.004  -0.002   0.037  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2306: real time      0.2307
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2886: real time      0.2888
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1788: real time      0.1788
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      84.34217    84.64021   -36.28142     0.02383    -0.00407     0.00062
  Hartree   135.16748   135.18314   112.14306     0.00138     0.00094    -0.00014
  E(xc)     -30.88599   -30.88539   -31.34318     0.00005     0.00002    -0.00000
  Local    -283.25643  -283.45163  -173.68464    -0.01581     0.00049    -0.00008
  n-local   -23.32282   -23.33469   -25.54900    -0.00092     0.00044    -0.00007
  augment     1.18452     1.18279     2.11898    -0.00013     0.00007    -0.00000
  Kinetic   116.88402   116.85933   152.42675    -0.00199    -0.00097     0.00016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.24654     0.32736    -0.03585     0.00641    -0.00309     0.00049
  in kB       0.22859     0.30352    -0.03324     0.00594    -0.00286     0.00046
  external pressure =        0.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.866E-02 -.723E+02 0.213E+01   0.920E-02 0.804E+02 -.242E+01   -.118E-02 -.774E+01 0.220E+00   0.849E-06 -.200E-05 -.187E-04
   -.625E+02 0.361E+02 0.212E+01   0.693E+02 -.401E+02 -.241E+01   -.666E+01 0.385E+01 0.218E+00   0.111E-04 -.148E-04 -.186E-04
   0.625E+02 0.362E+02 0.212E+01   -.694E+02 -.401E+02 -.241E+01   0.666E+01 0.386E+01 0.218E+00   -.854E-05 -.142E-04 -.187E-04
   -.169E-01 0.102E+00 -.411E+01   0.283E-01 -.174E+00 0.723E+01   0.328E-02 -.222E-01 -.292E+01   -.122E-05 -.411E-05 -.110E-03
 -----------------------------------------------------------------------------------------------
   -.871E-02 0.567E-01 0.226E+01   0.710E-14 -.141E-13 0.000E+00   0.870E-02 -.572E-01 -.226E+01   0.223E-05 -.352E-04 -.166E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00001      6.76288      5.98163        -0.000641      0.278219     -0.070659
      6.86479      5.26575      5.98160         0.159788     -0.088440     -0.067018
      5.13533      5.26581      5.98161        -0.173881     -0.095835     -0.067625
      5.99988      5.76582      6.01506         0.014734     -0.093944      0.205302
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000496     -0.000158


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34614144 eV

  energy  without entropy=      -19.34614144  energy(sigma->0) =      -19.34614144
 d Force = 0.1075224E-01[ 0.536E-02, 0.161E-01]  d Energy = 0.1072072E-01 0.315E-04
 d Force = 0.2054418E+01[ 0.204E+01, 0.207E+01]  d Ewald  = 0.2054344E+01 0.742E-04
 


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


    POTLOK:  cpu time      0.2516: real time      0.2517


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


 stress matrix after NEB project (eV)
      0.24654      0.00641      0.00049
      0.00641      0.32736     -0.00309
      0.00049     -0.00309     -0.03585
  FORCES: max atom, RMS     0.287052    0.232071
  FORCE total and by dimension    0.464142    0.278219
  Stress total and by dimension    0.411499    0.327358
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature    161.935698
 OPT: CG step_size      0.002044


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4340: real time      0.4341
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      7.8187: real time      7.8238


--------------------------------------- Ionic step       15  -------------------------------------------




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


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1893: real time      0.1894
    MIXING:  cpu time      0.1708: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      0.6331: real time      0.6332

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6060131E-03  (-0.2363640E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3279936 magnetization 

 Broyden mixing:
  rms(total) = 0.31350E-02    rms(broyden)= 0.31329E-02
  rms(prec ) = 0.37573E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.42470245
  -Hartree energ DENC   =      -382.34604771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02971467
  PAW double counting   =       619.86793122     -621.49674079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.95955409
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34674657 eV

  energy without entropy =      -19.34674657  energy(sigma->0) =      -19.34674657


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1959: real time      0.1960
    MIXING:  cpu time      0.1722: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      0.6291: real time      0.6293

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2361724E-04  (-0.1068533E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3282702 magnetization 

 Broyden mixing:
  rms(total) = 0.11125E-02    rms(broyden)= 0.11118E-02
  rms(prec ) = 0.11878E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1787
  1.1787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.42470245
  -Hartree energ DENC   =      -382.27976393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02596228
  PAW double counting   =       619.23932616     -620.86720793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.02298964
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34672295 eV

  energy without entropy =      -19.34672295  energy(sigma->0) =      -19.34672295


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1304: real time      0.1305
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2728: real time      0.2730

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1801427E-06  (-0.4389884E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3282702 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.42470245
  -Hartree energ DENC   =      -382.27107197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02541787
  PAW double counting   =       618.86176430     -620.48944234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.03134111
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34672313 eV

  energy without entropy =      -19.34672313  energy(sigma->0) =      -19.34672313


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3129       2 -43.2891       3 -43.2931       4 -72.5342
 
 
 
 E-fermi :  -5.0311     XC(G=0):  -0.4008     alpha+bet : -0.0982

 val. band max:       -5.3285388584   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6620124850   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6665263734
 Fermi energy:        -5.0310702025

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7041      2.00000
      2     -11.7495      2.00000
      3     -11.7335      2.00000
      4      -5.3285      2.00000
      5      -0.6620      0.00000
      6       0.4132      0.00000
      7       0.6196      0.00000
      8       0.6228      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
 -2.361  -4.074   0.015  -0.000   0.000
 -4.074  -6.943   0.029  -0.001   0.000
  0.015   0.029  -0.301  -0.001   0.000
 -0.000  -0.001  -0.001  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.666  -0.685  -0.627   0.019  -0.000
 -0.685   0.150   0.116  -0.004   0.000
 -0.627   0.116   0.107  -0.002   0.000
  0.019  -0.004  -0.002   0.036  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2307: real time      0.2307
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2886: real time      0.2886
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0347: real time      0.0348
    MIXING:  cpu time      0.1688: real time      0.1689
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      84.20003    84.51323   -36.28859     0.02528    -0.00389     0.00060
  Hartree   135.09782   135.11449   112.06289     0.00148     0.00103    -0.00016
  E(xc)     -30.87331   -30.87267   -31.33094     0.00005     0.00002    -0.00000
  Local    -283.09545  -283.30129  -173.57346    -0.01684     0.00022    -0.00003
  n-local   -23.28670   -23.29913   -25.52569    -0.00097     0.00046    -0.00007
  augment     1.18447     1.18267     2.11771    -0.00013     0.00007    -0.00000
  Kinetic   116.80487   116.77859   152.36672    -0.00215    -0.00110     0.00018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16533     0.24949    -0.03777     0.00673    -0.00318     0.00051
  in kB       0.15329     0.23132    -0.03502     0.00624    -0.00295     0.00048
  external pressure =        0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.920E-02 -.722E+02 0.210E+01   0.975E-02 0.802E+02 -.238E+01   -.125E-02 -.771E+01 0.216E+00   0.708E-05 0.188E-03 0.506E-03
   -.624E+02 0.361E+02 0.209E+01   0.692E+02 -.400E+02 -.237E+01   -.663E+01 0.384E+01 0.214E+00   0.118E-03 -.965E-04 0.504E-03
   0.624E+02 0.361E+02 0.209E+01   -.692E+02 -.400E+02 -.237E+01   0.664E+01 0.384E+01 0.214E+00   -.122E-03 -.107E-03 0.503E-03
   -.180E-01 0.108E+00 -.405E+01   0.300E-01 -.183E+00 0.712E+01   0.345E-02 -.231E-01 -.288E+01   0.131E-03 -.622E-03 0.461E-02
 -----------------------------------------------------------------------------------------------
   -.931E-02 0.599E-01 0.223E+01   0.101E-13 -.877E-14 0.000E+00   0.918E-02 -.598E-01 -.224E+01   0.135E-03 -.638E-03 0.612E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00001      6.76402      5.98173        -0.000690      0.225460     -0.068289
      6.86581      5.26516      5.98170         0.110536     -0.059757     -0.064531
      5.13432      5.26523      5.98171        -0.125380     -0.067530     -0.065164
      5.99987      5.76586      6.01475         0.015534     -0.098172      0.197984
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000549     -0.000285


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34672313 eV

  energy  without entropy=      -19.34672313  energy(sigma->0) =      -19.34672313
 d Force = 0.5815345E-03[ 0.486E-03, 0.677E-03]  d Energy = 0.5816891E-03-0.155E-06
 d Force = 0.2762851E+00[ 0.276E+00, 0.277E+00]  d Ewald  = 0.2762849E+00 0.147E-06
 


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


    POTLOK:  cpu time      0.2509: real time      0.2509


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


 stress matrix after NEB project (eV)
      0.16533      0.00673      0.00051
      0.00673      0.24949     -0.00318
      0.00051     -0.00318     -0.03777
  FORCES: max atom, RMS     0.235576    0.193037
  FORCE total and by dimension    0.386073    0.225460
  Stress total and by dimension    0.301857    0.249489
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0015
    WAVPRE:  cpu time      0.4324: real time      0.4326
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time      3.2944: real time      3.2972


--------------------------------------- Ionic step       16  -------------------------------------------




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0369: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1939: real time      0.1939
    MIXING:  cpu time      0.1718: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time      0.6267: real time      0.6270

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2679686E-02  (-0.3339885E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3279530 magnetization 

 Broyden mixing:
  rms(total) = 0.88749E-02    rms(broyden)= 0.86231E-02
  rms(prec ) = 0.10300E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.38177952
  -Hartree energ DENC   =      -382.25990316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02491428
  PAW double counting   =       618.36037328     -619.98789277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.00192146
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34940264 eV

  energy without entropy =      -19.34940264  energy(sigma->0) =      -19.34940264


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0937
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1893: real time      0.1893
    MIXING:  cpu time      0.1726: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      0.6227: real time      0.6229

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6555427E-04  (-0.1845735E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3280091 magnetization 

 Broyden mixing:
  rms(total) = 0.69323E-02    rms(broyden)= 0.69230E-02
  rms(prec ) = 0.80916E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9729
  0.9729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.38177952
  -Hartree energ DENC   =      -382.23939415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02385305
  PAW double counting   =       618.23572679     -619.86283566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.02171429
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34933708 eV

  energy without entropy =      -19.34933708  energy(sigma->0) =      -19.34933708


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1959: real time      0.1960
    MIXING:  cpu time      0.1731: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      0.6300: real time      0.6303

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7860698E-04  (-0.1446202E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3280317 magnetization 

 Broyden mixing:
  rms(total) = 0.30940E-02    rms(broyden)= 0.30935E-02
  rms(prec ) = 0.37849E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5616
  0.9511  2.1722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.38177952
  -Hartree energ DENC   =      -382.23604287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02367705
  PAW double counting   =       618.14695984     -619.77384205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.02503764
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34925847 eV

  energy without entropy =      -19.34925847  energy(sigma->0) =      -19.34925847


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1937: real time      0.1937
    MIXING:  cpu time      0.1746: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time      0.6417: real time      0.6419

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2670243E-04  (-0.1354003E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3280299 magnetization 

 Broyden mixing:
  rms(total) = 0.93416E-03    rms(broyden)= 0.93415E-03
  rms(prec ) = 0.12882E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5698
  0.9936  1.8579  1.8579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.38177952
  -Hartree energ DENC   =      -382.23689056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02371961
  PAW double counting   =       618.05272919     -619.67945106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.02436614
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34923177 eV

  energy without entropy =      -19.34923177  energy(sigma->0) =      -19.34923177


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1961: real time      0.1961
    MIXING:  cpu time      0.1756: real time      0.1757
    --------------------------------------------
      LOOP:  cpu time      0.6448: real time      0.6451

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2034164E-05  (-0.1836494E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3280339 magnetization 

 Broyden mixing:
  rms(total) = 0.39300E-03    rms(broyden)= 0.39243E-03
  rms(prec ) = 0.73381E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6718
  2.9001  1.8539  1.1418  0.7915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.38177952
  -Hartree energ DENC   =      -382.23624726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02365742
  PAW double counting   =       618.02736946     -619.65408477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.02495178
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34922974 eV

  energy without entropy =      -19.34922974  energy(sigma->0) =      -19.34922974


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0939
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1945: real time      0.1946
    MIXING:  cpu time      0.1776: real time      0.1776
    --------------------------------------------
      LOOP:  cpu time      0.6453: real time      0.6455

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1866132E-05  (-0.2472187E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3280318 magnetization 

 Broyden mixing:
  rms(total) = 0.30448E-03    rms(broyden)= 0.30447E-03
  rms(prec ) = 0.48982E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4986
  2.6452  1.9605  0.9503  0.9503  0.9868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.38177952
  -Hartree energ DENC   =      -382.23589766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02363584
  PAW double counting   =       618.01279092     -619.63948566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.02529850
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34922787 eV

  energy without entropy =      -19.34922787  energy(sigma->0) =      -19.34922787


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1939: real time      0.1940
    MIXING:  cpu time      0.1790: real time      0.1790
    --------------------------------------------
      LOOP:  cpu time      0.6340: real time      0.6342

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1613560E-04  (-0.1266424E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3280302 magnetization 

 Broyden mixing:
  rms(total) = 0.12699E-03    rms(broyden)= 0.12699E-03
  rms(prec ) = 0.33268E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0125
  4.7647  2.5914  1.7862  1.0517  1.0517  0.8295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.38177952
  -Hartree energ DENC   =      -382.23604261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02364989
  PAW double counting   =       618.02654039     -619.65325071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.02516816
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34924401 eV

  energy without entropy =      -19.34924401  energy(sigma->0) =      -19.34924401


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1892: real time      0.1892
    MIXING:  cpu time      0.1804: real time      0.1804
    --------------------------------------------
      LOOP:  cpu time      0.6305: real time      0.6306

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2183048E-04  (-0.5211787E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3280305 magnetization 

 Broyden mixing:
  rms(total) = 0.10634E-03    rms(broyden)= 0.10634E-03
  rms(prec ) = 0.16467E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0241
  5.0342  2.7249  1.6888  1.6888  0.8050  1.1564  1.0702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.38177952
  -Hartree energ DENC   =      -382.23521749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02360710
  PAW double counting   =       618.02957572     -619.65628273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.02597563
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34926584 eV

  energy without entropy =      -19.34926584  energy(sigma->0) =      -19.34926584


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1903: real time      0.1903
    MIXING:  cpu time      0.1818: real time      0.1820
    --------------------------------------------
      LOOP:  cpu time      0.6453: real time      0.6456

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1570075E-04  (-0.2777588E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3280313 magnetization 

 Broyden mixing:
  rms(total) = 0.89108E-04    rms(broyden)= 0.89082E-04
  rms(prec ) = 0.12220E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1598
  6.0432  2.8113  2.8113  1.7100  0.7917  1.0831  1.0137  1.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.38177952
  -Hartree energ DENC   =      -382.23480823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02357242
  PAW double counting   =       618.03002505     -619.65673498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.02636299
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34928154 eV

  energy without entropy =      -19.34928154  energy(sigma->0) =      -19.34928154


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




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0938
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1883: real time      0.1884
    MIXING:  cpu time      0.1843: real time      0.1843
    --------------------------------------------
      LOOP:  cpu time      0.6457: real time      0.6459

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5201582E-05  (-0.5659580E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3280308 magnetization 

 Broyden mixing:
  rms(total) = 0.40561E-04    rms(broyden)= 0.40556E-04
  rms(prec ) = 0.57883E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2914
  7.2597  3.7563  2.5901  1.7713  1.2067  1.2067  0.8030  1.0144  1.0144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.38177952
  -Hartree energ DENC   =      -382.23463238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02356183
  PAW double counting   =       618.02812936     -619.65483671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.02653603
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34928674 eV

  energy without entropy =      -19.34928674  energy(sigma->0) =      -19.34928674


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




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1899: real time      0.1899
    MIXING:  cpu time      0.1871: real time      0.1871
    --------------------------------------------
      LOOP:  cpu time      0.6504: real time      0.6506

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2647354E-05  (-0.1789709E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3280301 magnetization 

 Broyden mixing:
  rms(total) = 0.22871E-04    rms(broyden)= 0.22871E-04
  rms(prec ) = 0.32900E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4418
  7.9636  4.0438  3.1392  2.5463  1.4612  1.2892  1.2237  0.7941  0.9982  0.9586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.38177952
  -Hartree energ DENC   =      -382.23460125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02356001
  PAW double counting   =       618.02631142     -619.65301807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.02656869
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34928939 eV

  energy without entropy =      -19.34928939  energy(sigma->0) =      -19.34928939


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




--------------------------------------- Iteration     16(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1946: real time      0.1946
    MIXING:  cpu time      0.1887: real time      0.1887
    --------------------------------------------
      LOOP:  cpu time      0.6564: real time      0.6566

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1812581E-05  (-0.1085537E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3280300 magnetization 

 Broyden mixing:
  rms(total) = 0.11857E-04    rms(broyden)= 0.11857E-04
  rms(prec ) = 0.15057E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3943
  8.6888  4.2470  3.2576  2.5945  1.6609  1.1932  1.1932  0.9771  0.9771  0.7984
  0.7491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.38177952
  -Hartree energ DENC   =      -382.23450975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02355459
  PAW double counting   =       618.02160089     -619.64830380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.02666032
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34929120 eV

  energy without entropy =      -19.34929120  energy(sigma->0) =      -19.34929120


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




--------------------------------------- Iteration     16(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2730: real time      0.2731

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1499785E-06  (-0.2054090E-09)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3280300 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.38177952
  -Hartree energ DENC   =      -382.23447582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02355325
  PAW double counting   =       618.02255095     -619.64925412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.02669279
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34929135 eV

  energy without entropy =      -19.34929135  energy(sigma->0) =      -19.34929135


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3118       2 -43.2880       3 -43.2920       4 -72.5351
 
 
 
 E-fermi :  -5.0325     XC(G=0):  -0.4058     alpha+bet : -0.0982

 val. band max:       -5.3323542101   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6631217265   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6692324836
 Fermi energy:        -5.0325291984

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7057      2.00000
      2     -11.7457      2.00000
      3     -11.7296      2.00000
      4      -5.3324      2.00000
      5      -0.6631      0.00000
      6       0.4041      0.00000
      7       0.6183      0.00000
      8       0.6214      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
 -2.361  -4.074   0.015  -0.001   0.000
 -4.074  -6.943   0.029  -0.001   0.000
  0.015   0.029  -0.301  -0.001   0.000
 -0.001  -0.001  -0.001  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.666  -0.685  -0.627   0.026  -0.000
 -0.685   0.150   0.116  -0.006   0.000
 -0.627   0.116   0.107  -0.003   0.000
  0.026  -0.006  -0.003   0.036  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2326: real time      0.2327
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2884: real time      0.2884
    FORCOR:  cpu time      0.1174: real time      0.1174
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1865: real time      0.1866
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      84.08046    84.39615   -36.09487     0.02550    -0.00713     0.00112
  Hartree   135.06678   135.08348   112.08421     0.00149     0.00106    -0.00015
  E(xc)     -30.87169   -30.87105   -31.32808     0.00005     0.00002    -0.00000
  Local    -282.98400  -283.19133  -173.73111    -0.01698     0.00196    -0.00032
  n-local   -23.27448   -23.28703   -25.51190    -0.00098     0.00059    -0.00009
  augment     1.18436     1.18254     2.11511    -0.00013     0.00008    -0.00000
  Kinetic   116.81658   116.79024   152.30211    -0.00215    -0.00096     0.00016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.15161     0.23658    -0.03093     0.00680    -0.00437     0.00070
  in kB       0.14057     0.21936    -0.02868     0.00631    -0.00405     0.00065
  external pressure =        0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.930E-02 -.722E+02 0.283E+01   0.986E-02 0.801E+02 -.321E+01   -.126E-02 -.771E+01 0.291E+00   -.878E-07 0.226E-05 0.547E-04
   -.624E+02 0.361E+02 0.282E+01   0.691E+02 -.400E+02 -.319E+01   -.663E+01 0.383E+01 0.288E+00   0.114E-05 -.554E-06 0.548E-04
   0.624E+02 0.361E+02 0.282E+01   -.691E+02 -.400E+02 -.320E+01   0.663E+01 0.384E+01 0.289E+00   -.113E-05 -.444E-06 0.548E-04
   -.180E-01 0.108E+00 -.545E+01   0.302E-01 -.184E+00 0.960E+01   0.351E-02 -.235E-01 -.388E+01   -.122E-05 -.187E-05 0.690E-03
 -----------------------------------------------------------------------------------------------
   -.929E-02 0.599E-01 0.301E+01   0.695E-14 0.472E-14 0.000E+00   0.929E-02 -.604E-01 -.301E+01   -.130E-05 -.615E-06 0.855E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00001      6.76379      5.97885        -0.000696      0.219172     -0.091514
      6.86561      5.26527      5.97883         0.104420     -0.056194     -0.086419
      5.13451      5.26534      5.97884        -0.119387     -0.064031     -0.087277
      5.99987      5.76587      6.02342         0.015663     -0.098947      0.265211
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000543     -0.000188


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34929135 eV

  energy  without entropy=      -19.34929135  energy(sigma->0) =      -19.34929135
 d Force = 0.2563165E-02[ 0.295E-02, 0.217E-02]  d Energy = 0.2568220E-02-0.506E-05
 d Force = 0.4291809E-01[ 0.572E-01, 0.286E-01]  d Ewald  = 0.4292293E-01-0.484E-05
 


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


    POTLOK:  cpu time      0.2513: real time      0.2514


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


 stress matrix after NEB project (eV)
      0.15161      0.00680      0.00070
      0.00680      0.23658     -0.00437
      0.00070     -0.00437     -0.03093
  FORCES: max atom, RMS     0.283501    0.214642
  FORCE total and by dimension    0.429284    0.265211
  Stress total and by dimension    0.282922    0.236583
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0012
    WAVPRE:  cpu time      0.4309: real time      0.4310
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time      9.7246: real time      9.7293


--------------------------------------- Ionic step       17  -------------------------------------------




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


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1958: real time      0.1959
    MIXING:  cpu time      0.1712: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      0.6282: real time      0.6285

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7157474E-02  (-0.4230998E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3314976 magnetization 

 Broyden mixing:
  rms(total) = 0.17503E-01    rms(broyden)= 0.17357E-01
  rms(prec ) = 0.20793E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.80214167
  -Hartree energ DENC   =      -382.97542254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.06137945
  PAW double counting   =       618.02566475     -619.65237007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.73677465
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34213373 eV

  energy without entropy =      -19.34213373  energy(sigma->0) =      -19.34213373


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1903: real time      0.1903
    MIXING:  cpu time      0.1720: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      0.6235: real time      0.6236

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5261885E-03  (-0.4897864E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3307614 magnetization 

 Broyden mixing:
  rms(total) = 0.98624E-02    rms(broyden)= 0.98544E-02
  rms(prec ) = 0.11313E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2553
  1.2553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.80214167
  -Hartree energ DENC   =      -383.28596253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.07915018
  PAW double counting   =       620.55811724     -622.18931670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.43898507
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34160754 eV

  energy without entropy =      -19.34160754  energy(sigma->0) =      -19.34160754


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1893: real time      0.1893
    MIXING:  cpu time      0.1732: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      0.6353: real time      0.6355

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1165702E-03  (-0.8170853E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3302750 magnetization 

 Broyden mixing:
  rms(total) = 0.48952E-02    rms(broyden)= 0.48940E-02
  rms(prec ) = 0.54601E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3411
  1.3411  1.3411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.80214167
  -Hartree energ DENC   =      -383.40451786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08596469
  PAW double counting   =       623.12894006     -624.76229332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.32497389
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34149097 eV

  energy without entropy =      -19.34149097  energy(sigma->0) =      -19.34149097


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0938
    SETDIJ:  cpu time      0.1302: real time      0.1303
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1905: real time      0.1905
    MIXING:  cpu time      0.1744: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      0.6380: real time      0.6383

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1706850E-04  (-0.1467035E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3305321 magnetization 

 Broyden mixing:
  rms(total) = 0.25274E-02    rms(broyden)= 0.25272E-02
  rms(prec ) = 0.29380E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5492
  2.5349  1.0563  1.0563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.80214167
  -Hartree energ DENC   =      -383.35081765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08320954
  PAW double counting   =       624.24425350     -625.87753099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.37597765
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34147390 eV

  energy without entropy =      -19.34147390  energy(sigma->0) =      -19.34147390


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1892: real time      0.1893
    MIXING:  cpu time      0.1754: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time      0.6382: real time      0.6384

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1766421E-04  (-0.5636872E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3303985 magnetization 

 Broyden mixing:
  rms(total) = 0.61854E-03    rms(broyden)= 0.61838E-03
  rms(prec ) = 0.91693E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4154
  2.2884  1.1685  1.1685  1.0362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.80214167
  -Hartree energ DENC   =      -383.38503919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08522901
  PAW double counting   =       625.78546754     -627.41968737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.34281557
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34145623 eV

  energy without entropy =      -19.34145623  energy(sigma->0) =      -19.34145623


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0937
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1906: real time      0.1906
    MIXING:  cpu time      0.1782: real time      0.1782
    --------------------------------------------
      LOOP:  cpu time      0.6423: real time      0.6425

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6652657E-05  (-0.3813248E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3304116 magnetization 

 Broyden mixing:
  rms(total) = 0.37376E-03    rms(broyden)= 0.37368E-03
  rms(prec ) = 0.64055E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4346
  2.4184  1.8774  1.1326  0.8722  0.8722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.80214167
  -Hartree energ DENC   =      -383.38067317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08493528
  PAW double counting   =       625.71291269     -627.34704409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.34698293
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34146289 eV

  energy without entropy =      -19.34146289  energy(sigma->0) =      -19.34146289


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0937
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1945: real time      0.1946
    MIXING:  cpu time      0.1804: real time      0.1805
    --------------------------------------------
      LOOP:  cpu time      0.6481: real time      0.6484

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7731148E-05  (-0.1114188E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3304212 magnetization 

 Broyden mixing:
  rms(total) = 0.13860E-03    rms(broyden)= 0.13860E-03
  rms(prec ) = 0.38416E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5237
  2.4116  2.3127  1.3064  1.3064  0.9026  0.9026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.80214167
  -Hartree energ DENC   =      -383.37875651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08480412
  PAW double counting   =       625.85544951     -627.48960631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.34875077
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34147062 eV

  energy without entropy =      -19.34147062  energy(sigma->0) =      -19.34147062


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1891: real time      0.1893
    MIXING:  cpu time      0.1807: real time      0.1807
    --------------------------------------------
      LOOP:  cpu time      0.6308: real time      0.6311

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2162042E-04  (-0.3203485E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3304447 magnetization 

 Broyden mixing:
  rms(total) = 0.21881E-03    rms(broyden)= 0.21878E-03
  rms(prec ) = 0.31330E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7686
  4.1108  2.4668  1.6611  1.1237  1.1237  0.9469  0.9469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.80214167
  -Hartree energ DENC   =      -383.37332646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08447566
  PAW double counting   =       625.85386780     -627.48797843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.35392015
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34149224 eV

  energy without entropy =      -19.34149224  energy(sigma->0) =      -19.34149224


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




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1320: real time      0.1320
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1999: real time      0.2000
    MIXING:  cpu time      0.1827: real time      0.1827
    --------------------------------------------
      LOOP:  cpu time      0.6452: real time      0.6454

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1734676E-04  (-0.2997195E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3304206 magnetization 

 Broyden mixing:
  rms(total) = 0.75780E-04    rms(broyden)= 0.75735E-04
  rms(prec ) = 0.12830E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9062
  5.1326  2.5583  1.9463  1.6093  1.0049  1.0049  0.9965  0.9965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.80214167
  -Hartree energ DENC   =      -383.37856862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08474106
  PAW double counting   =       625.83789024     -627.47205172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.34890989
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34150959 eV

  energy without entropy =      -19.34150959  energy(sigma->0) =      -19.34150959


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




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0959: real time      0.0960
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1961: real time      0.1961
    MIXING:  cpu time      0.1862: real time      0.1862
    --------------------------------------------
      LOOP:  cpu time      0.6583: real time      0.6584

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1241794E-04  (-0.1326342E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3304236 magnetization 

 Broyden mixing:
  rms(total) = 0.40413E-04    rms(broyden)= 0.40410E-04
  rms(prec ) = 0.68689E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0820
  6.3752  2.8841  2.6098  1.6859  1.1781  1.0358  1.0358  0.9669  0.9669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.80214167
  -Hartree energ DENC   =      -383.37807076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08471086
  PAW double counting   =       625.80990170     -627.44403988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.34941326
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34152200 eV

  energy without entropy =      -19.34152200  energy(sigma->0) =      -19.34152200


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




--------------------------------------- Iteration     17(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1039: real time      0.1040
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1941: real time      0.1941
    MIXING:  cpu time      0.1860: real time      0.1860
    --------------------------------------------
      LOOP:  cpu time      0.6641: real time      0.6643

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5851771E-05  (-0.5368510E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3304253 magnetization 

 Broyden mixing:
  rms(total) = 0.28009E-04    rms(broyden)= 0.28009E-04
  rms(prec ) = 0.41778E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2305
  7.7397  3.4183  2.4453  2.0798  1.6069  1.0299  1.0299  0.9553  0.9553  1.0446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.80214167
  -Hartree energ DENC   =      -383.37760178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08468187
  PAW double counting   =       625.82144937     -627.45558651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.34986015
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34152786 eV

  energy without entropy =      -19.34152786  energy(sigma->0) =      -19.34152786


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




--------------------------------------- Iteration     17(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0939
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1995: real time      0.1996
    MIXING:  cpu time      0.1880: real time      0.1880
    --------------------------------------------
      LOOP:  cpu time      0.6623: real time      0.6626

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2492626E-05  (-0.1299834E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3304254 magnetization 

 Broyden mixing:
  rms(total) = 0.10590E-04    rms(broyden)= 0.10589E-04
  rms(prec ) = 0.20195E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3611
  8.5103  4.1436  2.8361  2.4392  1.8019  1.2091  1.0150  1.0150  0.9823  0.9823
  1.0374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.80214167
  -Hartree energ DENC   =      -383.37737652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08466423
  PAW double counting   =       625.81827686     -627.45241389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.35007037
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34153035 eV

  energy without entropy =      -19.34153035  energy(sigma->0) =      -19.34153035


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




--------------------------------------- Iteration     17(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2024: real time      0.2024
    MIXING:  cpu time      0.1935: real time      0.1936
    --------------------------------------------
      LOOP:  cpu time      0.6699: real time      0.6701

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1098906E-05  (-0.4571072E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3304246 magnetization 

 Broyden mixing:
  rms(total) = 0.12325E-04    rms(broyden)= 0.12324E-04
  rms(prec ) = 0.15142E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4755
  8.9878  5.0968  2.7587  2.7587  2.2760  1.7733  1.0629  1.0629  0.9735  0.9735
  0.9910  0.9910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.80214167
  -Hartree energ DENC   =      -383.37749373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08467008
  PAW double counting   =       625.82379467     -627.45793809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.34995372
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34153145 eV

  energy without entropy =      -19.34153145  energy(sigma->0) =      -19.34153145


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




--------------------------------------- Iteration     17(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0954: real time      0.0955
    SETDIJ:  cpu time      0.1308: real time      0.1309
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2752: real time      0.2754

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4444307E-06  (-0.1641855E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3304246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.80214167
  -Hartree energ DENC   =      -383.37738052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08466693
  PAW double counting   =       625.82123878     -627.45537871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.35006770
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34153189 eV

  energy without entropy =      -19.34153189  energy(sigma->0) =      -19.34153189


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3555       2 -43.3611       3 -43.3600       4 -72.5293
 
 
 
 E-fermi :  -5.0445     XC(G=0):  -0.4024     alpha+bet : -0.0982

 val. band max:       -5.3378192935   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6506361933   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6871831001
 Fermi energy:        -5.0444775200

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7620      2.00000
      2     -11.7895      2.00000
      3     -11.7857      2.00000
      4      -5.3378      2.00000
      5      -0.6506      0.00000
      6       0.4152      0.00000
      7       0.6222      0.00000
      8       0.6254      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
 -2.361  -4.075   0.015  -0.000  -0.000
 -4.075  -6.944   0.029  -0.001  -0.000
  0.015   0.029  -0.300  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.683  -0.687  -0.636   0.020   0.000
 -0.687   0.150   0.117  -0.004  -0.000
 -0.636   0.117   0.110  -0.002  -0.000
  0.020  -0.004  -0.002   0.037  -0.000
  0.000  -0.000  -0.000  -0.000   0.014


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


    CHARGE:  cpu time      0.2377: real time      0.2378
    FORLOC:  cpu time      0.0265: real time      0.0265
    FORNL :  cpu time      0.0315: real time      0.0315
    STRESS:  cpu time      0.3097: real time      0.3097
    FORCOR:  cpu time      0.1169: real time      0.1175
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1865: real time      0.1865
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      85.08142    85.00919   -36.28850    -0.00714    -0.09873     0.01572
  Hartree   135.45913   135.45434   112.46401    -0.00048    -0.01880     0.00302
  E(xc)     -30.93679   -30.93695   -31.39284    -0.00002    -0.00038     0.00006
  Local    -284.00964  -283.96069  -174.10688     0.00486     0.08954    -0.01429
  n-local   -23.47414   -23.47179   -25.64440     0.00026    -0.00187     0.00030
  augment     1.18416     1.18445     2.12443     0.00004     0.00081    -0.00012
  Kinetic   117.18834   117.19497   152.67472     0.00067     0.02963    -0.00473
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.62608     0.60712    -0.03586    -0.00181     0.00021    -0.00005
  in kB       0.58049     0.56291    -0.03325    -0.00167     0.00019    -0.00005
  external pressure =        0.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.245E-02 -.726E+02 0.215E+01   -.258E-02 0.809E+02 -.245E+01   0.344E-03 -.782E+01 0.224E+00   -.149E-06 0.993E-05 0.190E-04
   -.629E+02 0.363E+02 0.205E+01   0.701E+02 -.405E+02 -.234E+01   -.678E+01 0.391E+01 0.214E+00   0.876E-05 -.460E-05 0.192E-04
   0.629E+02 0.363E+02 0.207E+01   -.701E+02 -.405E+02 -.236E+01   0.678E+01 0.391E+01 0.215E+00   -.872E-05 -.442E-05 0.192E-04
   0.487E-02 -.318E-01 -.408E+01   -.852E-02 0.522E-01 0.715E+01   -.649E-03 0.111E-02 -.285E+01   -.680E-06 -.147E-05 0.221E-03
 -----------------------------------------------------------------------------------------------
   0.222E-02 -.941E-02 0.219E+01   -.203E-13 0.283E-14 0.000E+00   -.222E-02 0.891E-02 -.219E+01   -.786E-06 -.553E-06 0.279E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.75891      5.98092         0.000218      0.428104     -0.072624
      6.86056      5.26823      5.98227         0.389888     -0.225937     -0.072848
      5.13941      5.26822      5.98205        -0.385813     -0.223836     -0.072780
      6.00003      5.76491      6.01435        -0.004293      0.021669      0.218253
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000503     -0.000166


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34153189 eV

  energy  without entropy=      -19.34153189  energy(sigma->0) =      -19.34153189
 d Force =-0.7751774E-02[-0.990E-02,-0.561E-02]  d Energy =-0.7759458E-02 0.768E-05
 d Force =-0.1420252E+01[-0.141E+01,-0.143E+01]  d Ewald  =-0.1420362E+01 0.110E-03
 


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


    POTLOK:  cpu time      0.2520: real time      0.2521


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


 stress matrix after NEB project (eV)
      0.62608     -0.00181     -0.00005
     -0.00181      0.60712      0.00021
     -0.00005      0.00021     -0.03586
  FORCES: max atom, RMS     0.456473    0.402892
  FORCE total and by dimension    0.805784    0.428104
  Stress total and by dimension    0.872848    0.626081
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam      0.000000


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


      MLFF:  cpu time      0.0006: real time      0.0018
    WAVPRE:  cpu time      0.4347: real time      0.4349
    FEWALD:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0107: real time      0.0107
     LOOP+:  cpu time     10.4721: real time     10.4780


--------------------------------------- Ionic step       18  -------------------------------------------




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


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1955: real time      0.1956
    MIXING:  cpu time      0.1706: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      0.6283: real time      0.6286

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6891437E-02  (-0.1130276E-01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3254702 magnetization 

 Broyden mixing:
  rms(total) = 0.21970E-01    rms(broyden)= 0.21963E-01
  rms(prec ) = 0.26140E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75788492
  -Hartree energ DENC   =      -382.28747717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02880427
  PAW double counting   =       625.82165116     -627.45579183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.34674190
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34842288 eV

  energy without entropy =      -19.34842288  energy(sigma->0) =      -19.34842288


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0941: real time      0.0941
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1965: real time      0.1966
    MIXING:  cpu time      0.1711: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      0.6299: real time      0.6300

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1104076E-02  (-0.4185670E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268635 magnetization 

 Broyden mixing:
  rms(total) = 0.85441E-02    rms(broyden)= 0.85386E-02
  rms(prec ) = 0.93908E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3884
  1.3884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75788492
  -Hartree energ DENC   =      -381.83466092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00282008
  PAW double counting   =       621.26739588     -622.89507952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.77892691
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34731881 eV

  energy without entropy =      -19.34731881  energy(sigma->0) =      -19.34731881


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1309: real time      0.1312
     EDDAV:  cpu time      0.0626: real time      0.0626
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1983: real time      0.1983
    MIXING:  cpu time      0.1884: real time      0.1884
    --------------------------------------------
      LOOP:  cpu time      0.6738: real time      0.6742

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2143780E-04  (-0.7947322E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274692 magnetization 

 Broyden mixing:
  rms(total) = 0.53436E-02    rms(broyden)= 0.53422E-02
  rms(prec ) = 0.56924E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2551
  1.2551  1.2551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75788492
  -Hartree energ DENC   =      -381.69341932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99461517
  PAW double counting   =       617.89678940     -619.52192960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.91448560
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34729737 eV

  energy without entropy =      -19.34729737  energy(sigma->0) =      -19.34729737


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0939
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1992: real time      0.1992
    MIXING:  cpu time      0.1737: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      0.6355: real time      0.6357

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6860837E-05  (-0.1328255E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272027 magnetization 

 Broyden mixing:
  rms(total) = 0.24175E-02    rms(broyden)= 0.24174E-02
  rms(prec ) = 0.25728E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5118
  2.5008  1.0174  1.0174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75788492
  -Hartree energ DENC   =      -381.75319940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99768858
  PAW double counting   =       616.55452544     -618.17975973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85767799
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34729051 eV

  energy without entropy =      -19.34729051  energy(sigma->0) =      -19.34729051


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1886: real time      0.1887
    MIXING:  cpu time      0.1764: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time      0.6256: real time      0.6258

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3804645E-05  (-0.1828348E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272971 magnetization 

 Broyden mixing:
  rms(total) = 0.21529E-03    rms(broyden)= 0.21505E-03
  rms(prec ) = 0.29165E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4229
  2.3964  1.3191  0.9880  0.9880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75788492
  -Hartree energ DENC   =      -381.72961455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99621760
  PAW double counting   =       614.77443707     -616.39877534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.88069168
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34729431 eV

  energy without entropy =      -19.34729431  energy(sigma->0) =      -19.34729431


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0939
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0487: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1937: real time      0.1937
    MIXING:  cpu time      0.1772: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time      0.6441: real time      0.6443

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2013531E-05  (-0.9503452E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272809 magnetization 

 Broyden mixing:
  rms(total) = 0.12349E-03    rms(broyden)= 0.12347E-03
  rms(prec ) = 0.18227E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5849
  2.4056  2.4056  1.2071  0.9530  0.9530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75788492
  -Hartree energ DENC   =      -381.73549546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99660180
  PAW double counting   =       614.84175045     -616.46617082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87511489
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34729633 eV

  energy without entropy =      -19.34729633  energy(sigma->0) =      -19.34729633


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1306: real time      0.1308
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1901: real time      0.1901
    MIXING:  cpu time      0.1778: real time      0.1780
    --------------------------------------------
      LOOP:  cpu time      0.6287: real time      0.6291

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2893195E-05  (-0.4317964E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272923 magnetization 

 Broyden mixing:
  rms(total) = 0.72018E-04    rms(broyden)= 0.71993E-04
  rms(prec ) = 0.11160E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5541
  2.7382  2.3050  1.3207  0.9885  0.9885  0.9836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75788492
  -Hartree energ DENC   =      -381.73430677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99657458
  PAW double counting   =       614.80550894     -616.42989672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87631184
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34729922 eV

  energy without entropy =      -19.34729922  energy(sigma->0) =      -19.34729922


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0937
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1958: real time      0.1958
    MIXING:  cpu time      0.1794: real time      0.1795
    --------------------------------------------
      LOOP:  cpu time      0.6482: real time      0.6486

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1928275E-05  (-0.1921698E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272844 magnetization 

 Broyden mixing:
  rms(total) = 0.28060E-04    rms(broyden)= 0.28036E-04
  rms(prec ) = 0.60624E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6890
  2.8137  2.7673  1.9557  0.9861  0.9861  0.9817  1.3321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75788492
  -Hartree energ DENC   =      -381.73622575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99667541
  PAW double counting   =       614.79379950     -616.41819984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87448305
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34730115 eV

  energy without entropy =      -19.34730115  energy(sigma->0) =      -19.34730115


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




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1887
    MIXING:  cpu time      0.1813: real time      0.1813
    --------------------------------------------
      LOOP:  cpu time      0.6561: real time      0.6562

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2856333E-05  (-0.1845696E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272848 magnetization 

 Broyden mixing:
  rms(total) = 0.15325E-04    rms(broyden)= 0.15324E-04
  rms(prec ) = 0.33526E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7355
  3.8025  2.5454  2.1819  1.3708  0.9863  0.9863  1.0054  1.0054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75788492
  -Hartree energ DENC   =      -381.73597707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99665807
  PAW double counting   =       614.80816589     -616.43256897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87471451
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34730400 eV

  energy without entropy =      -19.34730400  energy(sigma->0) =      -19.34730400


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




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1307: real time      0.1309
     EDDAV:  cpu time      0.0616: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1933: real time      0.1933
    MIXING:  cpu time      0.1838: real time      0.1839
    --------------------------------------------
      LOOP:  cpu time      0.6631: real time      0.6635

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1123153E-05  (-0.3553305E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272860 magnetization 

 Broyden mixing:
  rms(total) = 0.87418E-05    rms(broyden)= 0.87406E-05
  rms(prec ) = 0.21858E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9663
  5.0245  2.7427  2.3154  2.3154  1.3283  0.9843  0.9843  1.0189  0.9831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75788492
  -Hartree energ DENC   =      -381.73561065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99664023
  PAW double counting   =       614.80338791     -616.42778662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87506858
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34730513 eV

  energy without entropy =      -19.34730513  energy(sigma->0) =      -19.34730513


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




--------------------------------------- Iteration     18(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1948: real time      0.1948
    MIXING:  cpu time      0.1863: real time      0.1864
    --------------------------------------------
      LOOP:  cpu time      0.6538: real time      0.6540

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1485519E-05  (-0.7471074E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272861 magnetization 

 Broyden mixing:
  rms(total) = 0.45371E-05    rms(broyden)= 0.45365E-05
  rms(prec ) = 0.91675E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0632
  6.2562  3.0664  2.5072  1.8277  1.8277  0.9856  0.9856  0.9889  0.9889  1.1978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75788492
  -Hartree energ DENC   =      -381.73533915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99663337
  PAW double counting   =       614.80469844     -616.42909784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87533403
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34730661 eV

  energy without entropy =      -19.34730661  energy(sigma->0) =      -19.34730661


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




--------------------------------------- Iteration     18(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2730: real time      0.2731

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3632284E-06  (-0.6815917E-09)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272861 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75788492
  -Hartree energ DENC   =      -381.73529598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99663216
  PAW double counting   =       614.80326792     -616.42766704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87537663
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34730698 eV

  energy without entropy =      -19.34730698  energy(sigma->0) =      -19.34730698


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2877       2 -43.2604       3 -43.2652       4 -72.5358
 
 
 
 E-fermi :  -5.0258     XC(G=0):  -0.4058     alpha+bet : -0.0982

 val. band max:       -5.3227391740   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6685572831   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6541818909
 Fermi energy:        -5.0258195413

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6755      2.00000
      2     -11.7290      2.00000
      3     -11.7104      2.00000
      4      -5.3227      2.00000
      5      -0.6686      0.00000
      6       0.4064      0.00000
      7       0.6168      0.00000
      8       0.6196      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
 -2.361  -4.074   0.015  -0.000   0.000
 -4.074  -6.943   0.028  -0.001   0.000
  0.015   0.028  -0.301  -0.001   0.000
 -0.000  -0.001  -0.001  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.656  -0.684  -0.622   0.018  -0.000
 -0.684   0.150   0.116  -0.004   0.000
 -0.622   0.116   0.106  -0.002   0.000
  0.018  -0.004  -0.002   0.036  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2259: real time      0.2260
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2883: real time      0.2884
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1833: real time      0.1833
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      83.85058    84.21574   -36.30847     0.03048    -0.00388     0.00062
  Hartree   134.92709   134.94666   111.86144     0.00179     0.00123    -0.00019
  E(xc)     -30.84209   -30.84133   -31.30069     0.00006     0.00003    -0.00000
  Local    -282.70461  -282.94551  -173.29196    -0.02037    -0.00014     0.00002
  n-local   -23.19896   -23.21341   -25.46902    -0.00117     0.00052    -0.00009
  augment     1.18397     1.18194     2.11483    -0.00015     0.00007    -0.00000
  Kinetic   116.60892   116.57813   152.22354    -0.00260    -0.00138     0.00023
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04149     0.05582    -0.03672     0.00804    -0.00355     0.00059
  in kB      -0.03847     0.05175    -0.03405     0.00746    -0.00329     0.00055
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.111E-01 -.720E+02 0.201E+01   0.117E-01 0.798E+02 -.228E+01   -.149E-02 -.765E+01 0.205E+00   -.469E-06 -.102E-04 0.280E-06
   -.622E+02 0.360E+02 0.200E+01   0.688E+02 -.398E+02 -.226E+01   -.657E+01 0.380E+01 0.203E+00   -.912E-05 0.581E-05 0.130E-05
   0.622E+02 0.360E+02 0.200E+01   -.688E+02 -.398E+02 -.226E+01   0.658E+01 0.381E+01 0.204E+00   0.839E-05 0.603E-05 0.113E-05
   -.216E-01 0.127E+00 -.385E+01   0.360E-01 -.213E+00 0.680E+01   0.417E-02 -.266E-01 -.277E+01   -.229E-05 0.734E-05 0.111E-04
 -----------------------------------------------------------------------------------------------
   -.110E-01 0.686E-01 0.216E+01   0.449E-14 -.761E-14 0.000E+00   0.110E-01 -.691E-01 -.216E+01   -.349E-05 0.897E-05 0.138E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00001      6.76675      5.98204        -0.000849      0.103321     -0.062783
      6.86830      5.26372      5.98200        -0.008333      0.009602     -0.058636
      5.13185      5.26380      5.98201        -0.009349      0.000374     -0.059358
      5.99985      5.76600      6.01385         0.018530     -0.113297      0.180777
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000495     -0.000180


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34730698 eV

  energy  without entropy=      -19.34730698  energy(sigma->0) =      -19.34730698
 d Force = 0.5828116E-02[ 0.504E-03, 0.112E-01]  d Energy = 0.5775085E-02 0.530E-04
 d Force = 0.2044333E+01[ 0.203E+01, 0.206E+01]  d Ewald  = 0.2044257E+01 0.758E-04
 


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


    POTLOK:  cpu time      0.2509: real time      0.2510


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


 stress matrix after NEB project (eV)
     -0.04149      0.00804      0.00059
      0.00804      0.05582     -0.00355
      0.00059     -0.00355     -0.03672
  FORCES: max atom, RMS     0.214149    0.130085
  FORCE total and by dimension    0.260170    0.180777
  Stress total and by dimension    0.079630    0.055819
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature    159.682788
 OPT: CG step_size      0.000046


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4301: real time      0.4303
    FEWALD:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      9.1280: real time      9.1331


--------------------------------------- Ionic step       19  -------------------------------------------




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


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1900: real time      0.1900
    MIXING:  cpu time      0.1708: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      0.6344: real time      0.6346

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8532629E-06  (-0.1273925E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272703 magnetization 

 Broyden mixing:
  rms(total) = 0.68149E-04    rms(broyden)= 0.68091E-04
  rms(prec ) = 0.81422E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75174528
  -Hartree energ DENC   =      -381.73190881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99646014
  PAW double counting   =       614.80406959     -616.42846848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87245286
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34730747 eV

  energy without entropy =      -19.34730747  energy(sigma->0) =      -19.34730747


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2734: real time      0.2737

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9737676E-08  (-0.4841377E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272703 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75174528
  -Hartree energ DENC   =      -381.73049492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99637966
  PAW double counting   =       614.79002364     -616.41440252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87380629
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34730748 eV

  energy without entropy =      -19.34730748  energy(sigma->0) =      -19.34730748


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2874       2 -43.2601       3 -43.2648       4 -72.5358
 
 
 
 E-fermi :  -5.0251     XC(G=0):  -0.4029     alpha+bet : -0.0982

 val. band max:       -5.3226947685   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6677877351   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6549070334
 Fermi energy:        -5.0251483060

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6752      2.00000
      2     -11.7288      2.00000
      3     -11.7102      2.00000
      4      -5.3227      2.00000
      5      -0.6678      0.00000
      6       0.4091      0.00000
      7       0.6177      0.00000
      8       0.6204      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
 -2.361  -4.074   0.015  -0.000   0.000
 -4.074  -6.943   0.028  -0.001   0.000
  0.015   0.028  -0.301  -0.001   0.000
 -0.000  -0.001  -0.001  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.655  -0.684  -0.622   0.018  -0.000
 -0.684   0.150   0.116  -0.004   0.000
 -0.622   0.116   0.106  -0.002   0.000
  0.018  -0.004  -0.002   0.036  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2248: real time      0.2248
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2880: real time      0.2880
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0347: real time      0.0348
    MIXING:  cpu time      0.1662: real time      0.1663
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      83.84736    84.21299   -36.30865     0.03053    -0.00388     0.00062
  Hartree   134.92540   134.94501   111.85956     0.00180     0.00123    -0.00019
  E(xc)     -30.84182   -30.84106   -31.30044     0.00006     0.00003    -0.00000
  Local    -282.70085  -282.94209  -173.28949    -0.02040    -0.00014     0.00002
  n-local   -23.19812   -23.21260   -25.46847    -0.00117     0.00052    -0.00009
  augment     1.18397     1.18194     2.11480    -0.00015     0.00007    -0.00000
  Kinetic   116.60706   116.57622   152.22201    -0.00260    -0.00138     0.00023
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04340     0.05401    -0.03706     0.00805    -0.00355     0.00059
  in kB      -0.04024     0.05008    -0.03437     0.00747    -0.00329     0.00055
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.111E-01 -.720E+02 0.201E+01   0.118E-01 0.798E+02 -.228E+01   -.150E-02 -.765E+01 0.205E+00   0.229E-06 -.472E-04 0.265E-04
   -.622E+02 0.360E+02 0.200E+01   0.687E+02 -.398E+02 -.226E+01   -.657E+01 0.380E+01 0.203E+00   -.445E-04 0.241E-04 0.269E-04
   0.622E+02 0.360E+02 0.200E+01   -.688E+02 -.398E+02 -.226E+01   0.658E+01 0.381E+01 0.203E+00   0.438E-04 0.235E-04 0.268E-04
   -.216E-01 0.127E+00 -.385E+01   0.360E-01 -.214E+00 0.680E+01   0.417E-02 -.267E-01 -.277E+01   0.770E-05 -.424E-04 0.261E-03
 -----------------------------------------------------------------------------------------------
   -.111E-01 0.687E-01 0.216E+01   -.172E-13 0.605E-14 0.000E+00   0.111E-01 -.692E-01 -.216E+01   0.725E-05 -.420E-04 0.341E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00001      6.76678      5.98204        -0.000850      0.102221     -0.062734
      6.86832      5.26371      5.98200        -0.009398      0.010223     -0.058582
      5.13183      5.26378      5.98201        -0.008308      0.000982     -0.059304
      5.99985      5.76600      6.01384         0.018556     -0.113426      0.180620
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000488     -0.000170


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34730748 eV

  energy  without entropy=      -19.34730748  energy(sigma->0) =      -19.34730748
 d Force = 0.2948244E-06[ 0.249E-06, 0.340E-06]  d Energy = 0.4997722E-06-0.205E-06
 d Force = 0.6139635E-02[ 0.614E-02, 0.614E-02]  d Ewald  = 0.6139635E-02-0.455E-11
 


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


    POTLOK:  cpu time      0.2515: real time      0.2515


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


 stress matrix after NEB project (eV)
     -0.04340      0.00805      0.00059
      0.00805      0.05401     -0.00355
      0.00059     -0.00355     -0.03706
  FORCES: max atom, RMS     0.214088    0.129837
  FORCE total and by dimension    0.259674    0.180620
  Stress total and by dimension    0.079561    0.054008
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0015
    WAVPRE:  cpu time      0.4244: real time      0.4246
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0104: real time      0.0105
     LOOP+:  cpu time      2.6511: real time      2.6538


--------------------------------------- Ionic step       20  -------------------------------------------




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


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1309: real time      0.1310
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1880: real time      0.1880
    MIXING:  cpu time      0.1713: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time      0.6202: real time      0.6205

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2530704E-02  (-0.3331352E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270735 magnetization 

 Broyden mixing:
  rms(total) = 0.88719E-02    rms(broyden)= 0.86177E-02
  rms(prec ) = 0.10311E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73338248
  -Hartree energ DENC   =      -381.72943726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99647495
  PAW double counting   =       614.78155753     -616.40593155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85913199
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34983817 eV

  energy without entropy =      -19.34983817  energy(sigma->0) =      -19.34983817


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1958: real time      0.1958
    MIXING:  cpu time      0.1719: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      0.6287: real time      0.6289

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6578158E-04  (-0.1875107E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270353 magnetization 

 Broyden mixing:
  rms(total) = 0.68857E-02    rms(broyden)= 0.68762E-02
  rms(prec ) = 0.80309E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9827
  0.9827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73338248
  -Hartree energ DENC   =      -381.71850469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99594990
  PAW double counting   =       614.70193787     -616.32607207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86971355
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34977239 eV

  energy without entropy =      -19.34977239  energy(sigma->0) =      -19.34977239


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1931: real time      0.1932
    MIXING:  cpu time      0.1727: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      0.6389: real time      0.6391

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7689242E-04  (-0.1514589E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270654 magnetization 

 Broyden mixing:
  rms(total) = 0.30115E-02    rms(broyden)= 0.30109E-02
  rms(prec ) = 0.36917E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5541
  0.9424  2.1659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73338248
  -Hartree energ DENC   =      -381.71391129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99569649
  PAW double counting   =       614.63772897     -616.26161735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87422247
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34969550 eV

  energy without entropy =      -19.34969550  energy(sigma->0) =      -19.34969550


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1944: real time      0.1945
    MIXING:  cpu time      0.1740: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time      0.6413: real time      0.6416

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2663484E-04  (-0.1126391E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270593 magnetization 

 Broyden mixing:
  rms(total) = 0.84408E-03    rms(broyden)= 0.84406E-03
  rms(prec ) = 0.12129E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7083
  0.9653  2.0797  2.0797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73338248
  -Hartree energ DENC   =      -381.71543677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99575917
  PAW double counting   =       614.58431692     -616.20804996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87288839
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34966886 eV

  energy without entropy =      -19.34966886  energy(sigma->0) =      -19.34966886


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1931: real time      0.1931
    MIXING:  cpu time      0.1753: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time      0.6413: real time      0.6416

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1775402E-05  (-0.1501720E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270612 magnetization 

 Broyden mixing:
  rms(total) = 0.38425E-03    rms(broyden)= 0.38377E-03
  rms(prec ) = 0.71690E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6289
  2.7631  1.8333  1.1353  0.7842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73338248
  -Hartree energ DENC   =      -381.71505084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99572844
  PAW double counting   =       614.57216816     -616.19588549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87325752
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34966709 eV

  energy without entropy =      -19.34966709  energy(sigma->0) =      -19.34966709


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2726: real time      0.2727

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3453412E-06  (-0.1927131E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270612 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73338248
  -Hartree energ DENC   =      -381.71459985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99570394
  PAW double counting   =       614.56078193     -616.18447619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87370673
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34966674 eV

  energy without entropy =      -19.34966674  energy(sigma->0) =      -19.34966674


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2861       2 -43.2590       3 -43.2637       4 -72.5370
 
 
 
 E-fermi :  -5.0256     XC(G=0):  -0.4097     alpha+bet : -0.0982

 val. band max:       -5.3269012477   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6672609596   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6596402881
 Fermi energy:        -5.0255836310

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6776      2.00000
      2     -11.7254      2.00000
      3     -11.7069      2.00000
      4      -5.3269      2.00000
      5      -0.6673      0.00000
      6       0.3884      0.00000
      7       0.6175      0.00000
      8       0.6207      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
 -2.361  -4.074   0.014  -0.001   0.000
 -4.074  -6.943   0.028  -0.001   0.000
  0.014   0.028  -0.301  -0.001   0.000
 -0.001  -0.001  -0.001  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.655  -0.684  -0.622   0.025  -0.000
 -0.684   0.150   0.116  -0.006   0.000
 -0.622   0.116   0.106  -0.003   0.000
  0.025  -0.006  -0.003   0.036  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2319: real time      0.2320
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0314: real time      0.0313
    STRESS:  cpu time      0.2882: real time      0.2883
    FORCOR:  cpu time      0.1172: real time      0.1173
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1716: real time      0.1716
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      83.74686    84.10903   -36.12254     0.03025    -0.00888     0.00143
  Hartree   134.90274   134.92212   111.88926     0.00178     0.00097    -0.00015
  E(xc)     -30.84159   -30.84084   -31.29901     0.00006     0.00002    -0.00000
  Local    -282.60844  -282.84736  -173.45335    -0.02022     0.00311    -0.00051
  n-local   -23.18961   -23.20397   -25.45733    -0.00116     0.00064    -0.00010
  augment     1.18397     1.18193     2.11238    -0.00015     0.00010    -0.00001
  Kinetic   116.62653   116.59600   152.16526    -0.00258    -0.00078     0.00014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04594     0.05051    -0.03175     0.00797    -0.00483     0.00080
  in kB      -0.04260     0.04683    -0.02944     0.00739    -0.00448     0.00074
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.110E-01 -.720E+02 0.274E+01   0.117E-01 0.797E+02 -.310E+01   -.149E-02 -.765E+01 0.280E+00   0.354E-06 -.569E-04 -.192E-02
   -.622E+02 0.359E+02 0.272E+01   0.687E+02 -.397E+02 -.308E+01   -.657E+01 0.380E+01 0.277E+00   -.515E-04 0.266E-04 -.192E-02
   0.622E+02 0.360E+02 0.273E+01   -.688E+02 -.398E+02 -.308E+01   0.657E+01 0.381E+01 0.277E+00   0.511E-04 0.260E-04 -.192E-02
   -.214E-01 0.126E+00 -.523E+01   0.356E-01 -.211E+00 0.926E+01   0.414E-02 -.265E-01 -.377E+01   0.656E-05 -.382E-04 -.146E-01
 -----------------------------------------------------------------------------------------------
   -.110E-01 0.682E-01 0.296E+01   0.654E-14 -.180E-13 -.178E-14   0.110E-01 -.687E-01 -.294E+01   0.653E-05 -.425E-04 -.203E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00001      6.76647      5.97914        -0.000842      0.099404     -0.085261
      6.86805      5.26386      5.97914        -0.010912      0.011058     -0.079653
      5.13210      5.26394      5.97914        -0.006623      0.001907     -0.080626
      5.99985      5.76599      6.02250         0.018378     -0.112369      0.245540
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000516     -0.000022


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34966674 eV

  energy  without entropy=      -19.34966674  energy(sigma->0) =      -19.34966674
 d Force = 0.2429410E-02[ 0.280E-02, 0.205E-02]  d Energy = 0.2359265E-02 0.701E-04
 d Force = 0.1836022E-01[ 0.326E-01, 0.416E-02]  d Ewald  = 0.1836280E-01-0.259E-05
 


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


    POTLOK:  cpu time      0.2511: real time      0.2511


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


 stress matrix after NEB project (eV)
     -0.04594      0.00797      0.00080
      0.00797      0.05051     -0.00483
      0.00080     -0.00483     -0.03175
  FORCES: max atom, RMS     0.270656    0.160888
  FORCE total and by dimension    0.321776    0.245540
  Stress total and by dimension    0.076452    0.050507
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0012
    WAVPRE:  cpu time      0.4254: real time      0.4255
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time      5.1988: real time      5.2023


--------------------------------------- Ionic step       21  -------------------------------------------




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


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1885: real time      0.1886
    MIXING:  cpu time      0.1702: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time      0.6190: real time      0.6192

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7676132E-02  (-0.5897740E-01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3267890 magnetization 

 Broyden mixing:
  rms(total) = 0.14799E-01    rms(broyden)= 0.14615E-01
  rms(prec ) = 0.16845E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51202719
  -Hartree energ DENC   =      -381.57541961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98849590
  PAW double counting   =       614.55678811     -616.18050039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.77662983
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34199096 eV

  energy without entropy =      -19.34199096  energy(sigma->0) =      -19.34199096


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1898: real time      0.1900
    MIXING:  cpu time      0.1715: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      0.6350: real time      0.6352

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2567497E-03  (-0.7473078E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3269369 magnetization 

 Broyden mixing:
  rms(total) = 0.11109E-01    rms(broyden)= 0.11102E-01
  rms(prec ) = 0.12829E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0733
  1.0733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51202719
  -Hartree energ DENC   =      -381.53500331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98619897
  PAW double counting   =       614.56579425     -616.18918993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81532254
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34224770 eV

  energy without entropy =      -19.34224770  energy(sigma->0) =      -19.34224770


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1314: real time      0.1315
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1883: real time      0.1883
    MIXING:  cpu time      0.1728: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time      0.6349: real time      0.6351

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1896044E-03  (-0.4155521E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3269514 magnetization 

 Broyden mixing:
  rms(total) = 0.51102E-02    rms(broyden)= 0.51095E-02
  rms(prec ) = 0.58261E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5375
  1.0691  2.0059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51202719
  -Hartree energ DENC   =      -381.53043927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98586122
  PAW double counting   =       614.16141720     -615.78481078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81936134
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34205810 eV

  energy without entropy =      -19.34205810  energy(sigma->0) =      -19.34205810


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0939
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1900: real time      0.1900
    MIXING:  cpu time      0.1735: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      0.6373: real time      0.6376

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2181593E-05  (-0.2552999E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3269376 magnetization 

 Broyden mixing:
  rms(total) = 0.12320E-02    rms(broyden)= 0.12316E-02
  rms(prec ) = 0.15122E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4641
  2.0803  1.0646  1.2473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51202719
  -Hartree energ DENC   =      -381.53071223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98583783
  PAW double counting   =       613.83894375     -615.46237097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81902917
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34205592 eV

  energy without entropy =      -19.34205592  energy(sigma->0) =      -19.34205592


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1880: real time      0.1881
    MIXING:  cpu time      0.1747: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time      0.6362: real time      0.6364

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1841880E-06  (-0.2839812E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3269257 magnetization 

 Broyden mixing:
  rms(total) = 0.73073E-03    rms(broyden)= 0.73047E-03
  rms(prec ) = 0.93717E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6545
  2.5663  0.9440  1.5539  1.5539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51202719
  -Hartree energ DENC   =      -381.53218736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98592340
  PAW double counting   =       613.65272917     -615.27613054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81766528
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34205573 eV

  energy without entropy =      -19.34205573  energy(sigma->0) =      -19.34205573


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1311: real time      0.1312
     EDDAV:  cpu time      0.0487: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2735: real time      0.2737

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.4610068E-06  (-0.1888105E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3269257 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51202719
  -Hartree energ DENC   =      -381.53121990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98587993
  PAW double counting   =       613.50718201     -615.13053577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81863642
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34205527 eV

  energy without entropy =      -19.34205527  energy(sigma->0) =      -19.34205527


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3948       2 -43.1787       3 -43.2150       4 -72.5375
 
 
 
 E-fermi :  -5.0198     XC(G=0):  -0.4076     alpha+bet : -0.0982

 val. band max:       -5.3210672388   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6683253495   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6527418893
 Fermi energy:        -5.0198154439

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6658      2.00000
      2     -11.7842      2.00000
      3     -11.6382      2.00000
      4      -5.3211      2.00000
      5      -0.6683      0.00000
      6       0.3910      0.00000
      7       0.6185      0.00000
      8       0.6243      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
 -2.362  -4.075   0.015  -0.000   0.000
 -4.075  -6.946   0.029  -0.001   0.000
  0.015   0.029  -0.300  -0.001   0.000
 -0.000  -0.001  -0.001  -0.329  -0.000
  0.000   0.000   0.000  -0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.691  -0.688  -0.641   0.022  -0.001
 -0.688   0.151   0.118  -0.005   0.000
 -0.641   0.118   0.112  -0.003   0.000
  0.022  -0.005  -0.003   0.038  -0.000
 -0.001   0.000   0.000  -0.000   0.014


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


    CHARGE:  cpu time      0.2258: real time      0.2258
    FORLOC:  cpu time      0.0262: real time      0.0263
    FORNL :  cpu time      0.0321: real time      0.0321
    STRESS:  cpu time      0.3076: real time      0.3077
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1718: real time      0.1719
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      82.48041    85.33656   -36.30498     0.24267    -0.56315     0.08878
  Hartree   134.79618   134.94879   111.78884     0.01395    -0.09106     0.01471
  E(xc)     -30.83311   -30.82724   -31.28941     0.00051    -0.00182     0.00029
  Local    -281.73544  -283.61402  -173.19808    -0.16226     0.48007    -0.07642
  n-local   -23.11818   -23.22972   -25.44859    -0.00943    -0.00582     0.00104
  augment     1.18997     1.17517     2.11393    -0.00117     0.00436    -0.00066
  Kinetic   116.64143   116.40589   152.16935    -0.02050     0.14694    -0.02374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.44515     0.32903    -0.03535     0.06377    -0.03047     0.00400
  in kB      -0.41273     0.30507    -0.03278     0.05913    -0.02825     0.00371
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.905E-01 -.727E+02 0.236E+01   0.969E-01 0.811E+02 -.269E+01   -.123E-01 -.788E+01 0.248E+00   -.890E-04 -.528E-03 0.419E-03
   -.615E+02 0.360E+02 0.178E+01   0.676E+02 -.395E+02 -.201E+01   -.639E+01 0.375E+01 0.177E+00   0.705E-03 -.345E-04 0.538E-03
   0.617E+02 0.362E+02 0.188E+01   -.680E+02 -.398E+02 -.212E+01   0.645E+01 0.380E+01 0.188E+00   -.575E-03 0.149E-03 0.505E-03
   -.165E+00 0.103E+01 -.385E+01   0.274E+00 -.174E+01 0.682E+01   0.354E-01 -.211E+00 -.279E+01   -.185E-02 0.109E-01 -.300E-02
 -----------------------------------------------------------------------------------------------
   -.859E-01 0.534E+00 0.217E+01   0.105E-14 0.955E-14 0.888E-15   0.880E-01 -.546E+00 -.217E+01   -.181E-02 0.105E-01 -.153E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00005      6.76377      5.97744        -0.006016      0.553572     -0.082418
      6.87139      5.26170      5.98436        -0.298902      0.210981     -0.047939
      5.12980      5.26233      5.98316         0.162926      0.139474     -0.052810
      5.99875      5.77247      6.01358         0.141993     -0.904026      0.183168
 -----------------------------------------------------------------------------------
    total drift:                                0.000214     -0.001553      0.000427


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34205527 eV

  energy  without entropy=      -19.34205527  energy(sigma->0) =      -19.34205527
 d Force =-0.7685162E-02[-0.115E-01,-0.385E-02]  d Energy =-0.7611468E-02-0.737E-04
 d Force = 0.2212220E+00[ 0.227E+00, 0.216E+00]  d Ewald  = 0.2213553E+00-0.133E-03
 


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


    POTLOK:  cpu time      0.2512: real time      0.2512


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


 stress matrix after NEB project (eV)
     -0.44515      0.06377      0.00400
      0.06377      0.32903     -0.03047
      0.00400     -0.03047     -0.03535
  FORCES: max atom, RMS     0.933261    0.585061
  FORCE total and by dimension    1.170122    0.904026
  Stress total and by dimension    0.563637    0.445147
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam      2.091925


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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.4242: real time      0.4245
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      5.2063: real time      5.2100


--------------------------------------- Ionic step       22  -------------------------------------------




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


    POTLOK:  cpu time      0.0932: real time      0.0932
    SETDIJ:  cpu time      0.1310: real time      0.1312
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1879: real time      0.1879
    MIXING:  cpu time      0.1714: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time      0.6205: real time      0.6207

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4649542E-02  (-0.4061727E-01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3260937 magnetization 

 Broyden mixing:
  rms(total) = 0.16488E-01    rms(broyden)= 0.16463E-01
  rms(prec ) = 0.18362E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20995695
  -Hartree energ DENC   =      -381.37182561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97758808
  PAW double counting   =       613.45916250     -615.08250231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.67233255
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34670528 eV

  energy without entropy =      -19.34670528  energy(sigma->0) =      -19.34670528


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1312: real time      0.1313
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1936: real time      0.1936
    MIXING:  cpu time      0.1717: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      0.6518: real time      0.6521

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3299678E-03  (-0.7794063E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3263968 magnetization 

 Broyden mixing:
  rms(total) = 0.11290E-01    rms(broyden)= 0.11287E-01
  rms(prec ) = 0.12858E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0699
  1.0699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20995695
  -Hartree energ DENC   =      -381.31175333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97426552
  PAW double counting   =       611.86225391     -613.48443697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.73056900
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34703524 eV

  energy without entropy =      -19.34703524  energy(sigma->0) =      -19.34703524


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1894: real time      0.1895
    MIXING:  cpu time      0.1725: real time      0.1726
    --------------------------------------------
      LOOP:  cpu time      0.6481: real time      0.6483

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2196056E-03  (-0.3727113E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3264707 magnetization 

 Broyden mixing:
  rms(total) = 0.54465E-02    rms(broyden)= 0.54460E-02
  rms(prec ) = 0.60636E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5306
  1.1082  1.9530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20995695
  -Hartree energ DENC   =      -381.29490902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97318015
  PAW double counting   =       611.75791181     -613.37983947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74636373
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34681564 eV

  energy without entropy =      -19.34681564  energy(sigma->0) =      -19.34681564


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1948: real time      0.1949
    MIXING:  cpu time      0.1742: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time      0.6548: real time      0.6550

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1493745E-04  (-0.2296982E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3264540 magnetization 

 Broyden mixing:
  rms(total) = 0.96846E-03    rms(broyden)= 0.96784E-03
  rms(prec ) = 0.11106E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5959
  2.3338  1.2269  1.2269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20995695
  -Hartree energ DENC   =      -381.29616464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97311372
  PAW double counting   =       611.81118042     -613.43307702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74505780
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34680070 eV

  energy without entropy =      -19.34680070  energy(sigma->0) =      -19.34680070


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0368: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1927: real time      0.1927
    MIXING:  cpu time      0.1755: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time      0.6288: real time      0.6292

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1148638E-04  (-0.2590266E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3264634 magnetization 

 Broyden mixing:
  rms(total) = 0.74294E-03    rms(broyden)= 0.74286E-03
  rms(prec ) = 0.81544E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3287
  2.3248  1.2250  1.2250  0.5401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20995695
  -Hartree energ DENC   =      -381.29607476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97310804
  PAW double counting   =       611.74898926     -613.37083626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74520309
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34681219 eV

  energy without entropy =      -19.34681219  energy(sigma->0) =      -19.34681219


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1897: real time      0.1897
    MIXING:  cpu time      0.1766: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time      0.6516: real time      0.6518

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2419033E-05  (-0.3670291E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3264679 magnetization 

 Broyden mixing:
  rms(total) = 0.55292E-03    rms(broyden)= 0.55291E-03
  rms(prec ) = 0.62369E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6167
  2.6054  1.6516  1.6516  1.0874  1.0874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20995695
  -Hartree energ DENC   =      -381.29479795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97303601
  PAW double counting   =       611.77807988     -613.39992794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74640924
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34681461 eV

  energy without entropy =      -19.34681461  energy(sigma->0) =      -19.34681461


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1896: real time      0.1897
    MIXING:  cpu time      0.1794: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time      0.6299: real time      0.6302

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8990214E-05  (-0.9254446E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3264701 magnetization 

 Broyden mixing:
  rms(total) = 0.70965E-04    rms(broyden)= 0.70939E-04
  rms(prec ) = 0.17767E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5227
  2.6273  1.7268  1.7268  0.8998  1.0779  1.0779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20995695
  -Hartree energ DENC   =      -381.29426198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97300331
  PAW double counting   =       611.86724115     -613.48911966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74689104
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34682360 eV

  energy without entropy =      -19.34682360  energy(sigma->0) =      -19.34682360


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




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1883: real time      0.1884
    MIXING:  cpu time      0.1815: real time      0.1815
    --------------------------------------------
      LOOP:  cpu time      0.6428: real time      0.6430

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4491956E-05  (-0.2952513E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3264692 magnetization 

 Broyden mixing:
  rms(total) = 0.68405E-04    rms(broyden)= 0.68401E-04
  rms(prec ) = 0.14882E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6178
  2.7802  2.2824  1.5452  1.5452  0.9374  1.1171  1.1171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20995695
  -Hartree energ DENC   =      -381.29442647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97300991
  PAW double counting   =       611.87907647     -613.50096281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74672981
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34682809 eV

  energy without entropy =      -19.34682809  energy(sigma->0) =      -19.34682809


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




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0956: real time      0.0957
    SETDIJ:  cpu time      0.1309: real time      0.1310
     EDDAV:  cpu time      0.0491: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1919: real time      0.1919
    MIXING:  cpu time      0.1823: real time      0.1824
    --------------------------------------------
      LOOP:  cpu time      0.6500: real time      0.6502

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9687939E-05  (-0.8830646E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3264703 magnetization 

 Broyden mixing:
  rms(total) = 0.50622E-04    rms(broyden)= 0.50621E-04
  rms(prec ) = 0.82105E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8862
  4.7755  2.5559  1.7827  1.7494  1.1946  0.9547  1.0383  1.0383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20995695
  -Hartree energ DENC   =      -381.29404514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97298434
  PAW double counting   =       611.88545938     -613.50734839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74709259
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34683778 eV

  energy without entropy =      -19.34683778  energy(sigma->0) =      -19.34683778


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




--------------------------------------- Iteration     22(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0959: real time      0.0960
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0623: real time      0.0623
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1984: real time      0.1986
    MIXING:  cpu time      0.1847: real time      0.1846
    --------------------------------------------
      LOOP:  cpu time      0.6724: real time      0.6727

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4908222E-05  (-0.4756501E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3264687 magnetization 

 Broyden mixing:
  rms(total) = 0.36814E-04    rms(broyden)= 0.36811E-04
  rms(prec ) = 0.50749E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9984
  5.7266  2.6784  2.2956  1.6306  1.6306  1.1114  1.1114  0.9370  0.8642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20995695
  -Hartree energ DENC   =      -381.29422146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97299214
  PAW double counting   =       611.87556985     -613.49745819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74692965
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34684268 eV

  energy without entropy =      -19.34684268  energy(sigma->0) =      -19.34684268


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




--------------------------------------- Iteration     22(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0957: real time      0.0958
    SETDIJ:  cpu time      0.1321: real time      0.1321
     EDDAV:  cpu time      0.0620: real time      0.0620
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1886: real time      0.1892
    MIXING:  cpu time      0.1861: real time      0.1862
    --------------------------------------------
      LOOP:  cpu time      0.6647: real time      0.6655

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2408356E-05  (-0.1264594E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3264687 magnetization 

 Broyden mixing:
  rms(total) = 0.20402E-04    rms(broyden)= 0.20400E-04
  rms(prec ) = 0.27607E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0233
  6.6842  2.6531  2.2517  1.8137  1.8137  1.0505  1.0505  1.0528  0.9792  0.8831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20995695
  -Hartree energ DENC   =      -381.29412986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97298793
  PAW double counting   =       611.87015076     -613.49203465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74702390
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34684509 eV

  energy without entropy =      -19.34684509  energy(sigma->0) =      -19.34684509


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




--------------------------------------- Iteration     22(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1307: real time      0.1308
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2860: real time      0.2861

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6849596E-06  (-0.1845988E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3264687 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20995695
  -Hartree energ DENC   =      -381.29389744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97297578
  PAW double counting   =       611.87425114     -613.49613452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74724537
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34684578 eV

  energy without entropy =      -19.34684578  energy(sigma->0) =      -19.34684578


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2278       2 -43.2610       3 -43.2558       4 -72.5377
 
 
 
 E-fermi :  -5.0199     XC(G=0):  -0.4080     alpha+bet : -0.0982

 val. band max:       -5.3182429720   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6729273700   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6453156021
 Fermi energy:        -5.0199229055

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6519      2.00000
      2     -11.7133      2.00000
      3     -11.6901      2.00000
      4      -5.3182      2.00000
      5      -0.6729      0.00000
      6       0.3966      0.00000
      7       0.6156      0.00000
      8       0.6191      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
 -2.361  -4.073   0.014  -0.000  -0.000
 -4.073  -6.941   0.028  -0.001  -0.000
  0.014   0.028  -0.302  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.330   0.000
 -0.000  -0.000  -0.000   0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.632  -0.682  -0.611   0.017   0.000
 -0.682   0.149   0.114  -0.004  -0.000
 -0.611   0.114   0.103  -0.002  -0.000
  0.017  -0.004  -0.002   0.035   0.000
  0.000  -0.000  -0.000   0.000   0.013


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


    CHARGE:  cpu time      0.2309: real time      0.2309
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2865: real time      0.2865
    FORCOR:  cpu time      0.1177: real time      0.1177
    FORHAR:  cpu time      0.0349: real time      0.0349
    MIXING:  cpu time      0.1836: real time      0.1837
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      83.99705    83.54474   -36.33186    -0.03294     0.00606    -0.00110
  Hartree   134.81171   134.78612   111.69619    -0.00189    -0.00097     0.00012
  E(xc)     -30.81562   -30.81659   -31.27600    -0.00007    -0.00002     0.00000
  Local    -282.67068  -282.36900  -173.05649     0.02193    -0.00152     0.00039
  n-local   -23.14376   -23.12664   -25.42302     0.00128    -0.00054     0.00008
  augment     1.18146     1.18354     2.11256     0.00016     0.00002     0.00000
  Kinetic   116.41159   116.45058   152.10772     0.00275     0.00118    -0.00011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09464    -0.21365    -0.03730    -0.00878     0.00421    -0.00062
  in kB      -0.08775    -0.19809    -0.03458    -0.00814     0.00390    -0.00057
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.118E-01 -.716E+02 0.189E+01   -.125E-01 0.789E+02 -.213E+01   0.158E-02 -.751E+01 0.190E+00   -.575E-05 -.410E-04 0.976E-05
   -.622E+02 0.358E+02 0.190E+01   0.688E+02 -.396E+02 -.215E+01   -.658E+01 0.379E+01 0.193E+00   0.545E-04 0.653E-05 0.112E-04
   0.622E+02 0.358E+02 0.190E+01   -.687E+02 -.396E+02 -.214E+01   0.657E+01 0.378E+01 0.192E+00   -.503E-04 0.129E-04 0.114E-04
   0.243E-01 -.167E+00 -.362E+01   -.401E-01 0.274E+00 0.642E+01   -.445E-02 0.291E-01 -.263E+01   -.403E-04 0.459E-03 0.126E-03
 -----------------------------------------------------------------------------------------------
   0.121E-01 -.806E-01 0.206E+01   0.135E-13 -.988E-14 0.000E+00   -.121E-01 0.796E-01 -.206E+01   -.418E-04 0.437E-03 0.158E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99999      6.77039      5.98239         0.000941     -0.158558     -0.051709
      6.86966      5.26302      5.98242        -0.020442      0.006006     -0.056491
      5.13018      5.26294      5.98242         0.039818      0.016103     -0.055742
      6.00017      5.76392      6.01266        -0.020317      0.136449      0.163943
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000558     -0.000174


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34684578 eV

  energy  without entropy=      -19.34684578  energy(sigma->0) =      -19.34684578
 d Force = 0.4833762E-02[-0.243E-02, 0.121E-01]  d Energy = 0.4790505E-02 0.433E-04
 d Force = 0.3021728E+00[ 0.287E+00, 0.318E+00]  d Ewald  = 0.3020702E+00 0.103E-03
 


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


    POTLOK:  cpu time      0.2526: real time      0.2527


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


 stress matrix after NEB project (eV)
     -0.09464     -0.00878     -0.00062
     -0.00878     -0.21365      0.00421
     -0.00062      0.00421     -0.03730
  FORCES: max atom, RMS     0.214262    0.143458
  FORCE total and by dimension    0.286916    0.163943
  Stress total and by dimension    0.237033    0.213648
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature    184.203592
 OPT: CG step_size     -0.001337


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4357: real time      0.4359
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0107: real time      0.0107
     LOOP+:  cpu time      9.1789: real time      9.1841


--------------------------------------- Ionic step       23  -------------------------------------------




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


    POTLOK:  cpu time      0.1038: real time      0.1040
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2058: real time      0.2058
    MIXING:  cpu time      0.1695: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time      0.6605: real time      0.6608

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2814482E-03  (-0.2635216E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268417 magnetization 

 Broyden mixing:
  rms(total) = 0.19746E-02    rms(broyden)= 0.19719E-02
  rms(prec ) = 0.22880E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.35445150
  -Hartree energ DENC   =      -381.37191542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97697293
  PAW double counting   =       611.87431442     -613.49619936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81799828
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34712654 eV

  energy without entropy =      -19.34712654  energy(sigma->0) =      -19.34712654


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1296: real time      0.1296
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1993: real time      0.1994
    MIXING:  cpu time      0.1721: real time      0.1721
    --------------------------------------------
      LOOP:  cpu time      0.6562: real time      0.6564

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5427875E-05  (-0.5493161E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3267082 magnetization 

 Broyden mixing:
  rms(total) = 0.94168E-03    rms(broyden)= 0.94123E-03
  rms(prec ) = 0.10557E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2316
  1.2316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.35445150
  -Hartree energ DENC   =      -381.40356714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97876835
  PAW double counting   =       612.27943876     -613.90180166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78765860
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34712111 eV

  energy without entropy =      -19.34712111  energy(sigma->0) =      -19.34712111


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0487: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2721: real time      0.2723

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7143921E-06  (-0.3544933E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3267082 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.35445150
  -Hartree energ DENC   =      -381.41133674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97924010
  PAW double counting   =       612.46388846     -614.08638347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78022792
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34712040 eV

  energy without entropy =      -19.34712040  energy(sigma->0) =      -19.34712040


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2447       2 -43.2607       3 -43.2584       4 -72.5368
 
 
 
 E-fermi :  -5.0221     XC(G=0):  -0.4082     alpha+bet : -0.0982

 val. band max:       -5.3190992410   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6719120468   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6471871942
 Fermi energy:        -5.0221065718

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6580      2.00000
      2     -11.7123      2.00000
      3     -11.7007      2.00000
      4      -5.3191      2.00000
      5      -0.6719      0.00000
      6       0.3997      0.00000
      7       0.6162      0.00000
      8       0.6183      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
 -2.361  -4.073   0.014  -0.000  -0.000
 -4.073  -6.941   0.028  -0.001  -0.000
  0.014   0.028  -0.302  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.330   0.000
 -0.000  -0.000  -0.000   0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.638  -0.682  -0.614   0.017   0.000
 -0.682   0.149   0.114  -0.004  -0.000
 -0.614   0.114   0.104  -0.002  -0.000
  0.017  -0.004  -0.002   0.035   0.000
  0.000  -0.000  -0.000   0.000   0.013


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


    CHARGE:  cpu time      0.2281: real time      0.2281
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2870: real time      0.2872
    FORCOR:  cpu time      0.1177: real time      0.1177
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1679: real time      0.1680
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      83.95722    83.72299   -36.32579    -0.01604     0.00358    -0.00066
  Hartree   134.84156   134.82817   111.73877    -0.00079    -0.00050     0.00003
  E(xc)     -30.82253   -30.82309   -31.28247    -0.00004    -0.00001     0.00000
  Local    -282.67835  -282.52283  -173.11697     0.01033    -0.00102     0.00031
  n-local   -23.15806   -23.14951   -25.43489     0.00065    -0.00031     0.00004
  augment     1.18209     1.18303     2.11313     0.00007     0.00004     0.00000
  Kinetic   116.46374   116.48272   152.13824     0.00109     0.00072    -0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08074    -0.14492    -0.03637    -0.00472     0.00251    -0.00030
  in kB      -0.07486    -0.13437    -0.03372    -0.00437     0.00233    -0.00028
  external pressure =       -0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.569E-02 -.717E+02 0.192E+01   -.606E-02 0.792E+02 -.217E+01   0.761E-03 -.755E+01 0.194E+00   0.617E-04 0.343E-03 -.512E-03
   -.622E+02 0.359E+02 0.193E+01   0.688E+02 -.397E+02 -.218E+01   -.657E+01 0.379E+01 0.196E+00   -.629E-03 -.207E-03 -.461E-03
   0.622E+02 0.359E+02 0.192E+01   -.687E+02 -.396E+02 -.218E+01   0.657E+01 0.379E+01 0.195E+00   0.544E-03 -.313E-03 -.470E-03
   0.104E-01 -.790E-01 -.368E+01   -.196E-01 0.145E+00 0.652E+01   -.237E-02 0.153E-01 -.267E+01   0.157E-02 -.100E-01 -.461E-02
 -----------------------------------------------------------------------------------------------
   0.463E-02 -.315E-01 0.209E+01   0.514E-14 -.816E-14 0.000E+00   -.599E-02 0.409E-01 -.209E+01   0.154E-02 -.102E-01 -.605E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76942      5.98230         0.000411     -0.090249     -0.054669
      6.86930      5.26321      5.98231        -0.016767      0.007018     -0.057084
      5.13062      5.26316      5.98231         0.026393      0.012071     -0.056713
      6.00008      5.76447      6.01297        -0.010037      0.071160      0.168466
 -----------------------------------------------------------------------------------
    total drift:                                0.000175     -0.000719     -0.000112


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34712040 eV

  energy  without entropy=      -19.34712040  energy(sigma->0) =      -19.34712040
 d Force = 0.2746649E-03[ 0.220E-03, 0.329E-03]  d Energy = 0.2746210E-03 0.440E-07
 d Force =-0.1444946E+00[-0.145E+00,-0.144E+00]  d Ewald  =-0.1444945E+00-0.993E-07
 


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


    POTLOK:  cpu time      0.2535: real time      0.2536


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


 stress matrix after NEB project (eV)
     -0.08074     -0.00472     -0.00030
     -0.00472     -0.14492      0.00251
     -0.00030      0.00251     -0.03637
  FORCES: max atom, RMS     0.183154    0.114375
  FORCE total and by dimension    0.228750    0.168466
  Stress total and by dimension    0.170004    0.144924
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0014
    WAVPRE:  cpu time      0.4283: real time      0.4287
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      3.3436: real time      3.3468


--------------------------------------- Ionic step       24  -------------------------------------------




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


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1302: real time      0.1303
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1920: real time      0.1921
    MIXING:  cpu time      0.1704: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time      0.6227: real time      0.6229

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2448203E-02  (-0.3329704E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3265034 magnetization 

 Broyden mixing:
  rms(total) = 0.88725E-02    rms(broyden)= 0.86181E-02
  rms(prec ) = 0.10298E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.33865898
  -Hartree energ DENC   =      -381.41048893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97936982
  PAW double counting   =       612.57952750     -614.20204445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.76783992
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34956932 eV

  energy without entropy =      -19.34956932  energy(sigma->0) =      -19.34956932


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0937
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1984: real time      0.1984
    MIXING:  cpu time      0.1755: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time      0.6361: real time      0.6363

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6586687E-04  (-0.1861863E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3264373 magnetization 

 Broyden mixing:
  rms(total) = 0.68911E-02    rms(broyden)= 0.68814E-02
  rms(prec ) = 0.80530E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9882
  0.9882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.33865898
  -Hartree energ DENC   =      -381.40410997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97909572
  PAW double counting   =       612.51548451     -614.13779980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.77408057
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34950345 eV

  energy without entropy =      -19.34950345  energy(sigma->0) =      -19.34950345


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0939
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0487: real time      0.0487
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1886: real time      0.1887
    MIXING:  cpu time      0.1718: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      0.6335: real time      0.6337

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8018223E-04  (-0.1526790E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3264831 magnetization 

 Broyden mixing:
  rms(total) = 0.30265E-02    rms(broyden)= 0.30260E-02
  rms(prec ) = 0.37106E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5554
  0.9459  2.1650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.33865898
  -Hartree energ DENC   =      -381.39606610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97865293
  PAW double counting   =       612.47795848     -614.10001335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78186188
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34942327 eV

  energy without entropy =      -19.34942327  energy(sigma->0) =      -19.34942327


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1869: real time      0.1870
    MIXING:  cpu time      0.1734: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      0.6339: real time      0.6342

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2670255E-04  (-0.1140251E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3264766 magnetization 

 Broyden mixing:
  rms(total) = 0.84810E-03    rms(broyden)= 0.84808E-03
  rms(prec ) = 0.12242E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6606
  0.9714  2.0052  2.0052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.33865898
  -Hartree energ DENC   =      -381.39764763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97872506
  PAW double counting   =       612.46293302     -614.08485750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78045617
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34939656 eV

  energy without entropy =      -19.34939656  energy(sigma->0) =      -19.34939656


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1304: real time      0.1305
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1875: real time      0.1875
    MIXING:  cpu time      0.1738: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      0.6342: real time      0.6343

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9587720E-06  (-0.1482651E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3264778 magnetization 

 Broyden mixing:
  rms(total) = 0.39677E-03    rms(broyden)= 0.39629E-03
  rms(prec ) = 0.73910E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6282
  2.7767  1.6644  1.2604  0.8115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.33865898
  -Hartree energ DENC   =      -381.39737860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97869936
  PAW double counting   =       612.45288770     -614.07480615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78070459
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34939561 eV

  energy without entropy =      -19.34939561  energy(sigma->0) =      -19.34939561


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1304: real time      0.1305
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2727: real time      0.2729

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5901342E-07  (-0.2070384E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3264778 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.33865898
  -Hartree energ DENC   =      -381.39658731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97865544
  PAW double counting   =       612.44850098     -614.07039671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78147472
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34939567 eV

  energy without entropy =      -19.34939567  energy(sigma->0) =      -19.34939567


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2426       2 -43.2596       3 -43.2571       4 -72.5383
 
 
 
 E-fermi :  -5.0946     XC(G=0):  -0.4104     alpha+bet : -0.0982

 val. band max:       -5.3235279326   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6704741911   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6530537415
 Fermi energy:        -5.0945774687

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6606      2.00000
      2     -11.7093      2.00000
      3     -11.6974      2.00000
      4      -5.3235      2.00000
      5      -0.6705      0.00000
      6       0.3853      0.00000
      7       0.6168      0.00000
      8       0.6202      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
 -2.361  -4.073   0.014  -0.000  -0.000
 -4.073  -6.941   0.028  -0.001  -0.000
  0.014   0.028  -0.302  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.330   0.000
 -0.000  -0.000  -0.000   0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.639  -0.683  -0.613   0.024   0.000
 -0.683   0.150   0.114  -0.005  -0.000
 -0.613   0.114   0.103  -0.003  -0.000
  0.024  -0.005  -0.003   0.035   0.000
  0.000  -0.000  -0.000   0.000   0.013


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


    CHARGE:  cpu time      0.2226: real time      0.2228
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0312: real time      0.0312
    STRESS:  cpu time      0.2867: real time      0.2868
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1703: real time      0.1704
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      83.85847    83.62642   -36.14626    -0.01584     0.00165    -0.00031
  Hartree   134.82055   134.80711   111.76912    -0.00089    -0.00115     0.00016
  E(xc)     -30.82250   -30.82300   -31.28124    -0.00003    -0.00003     0.00000
  Local    -282.58891  -282.43370  -173.27763     0.01051     0.00127    -0.00013
  n-local   -23.15019   -23.14158   -25.42449     0.00062    -0.00042     0.00006
  augment     1.18214     1.18311     2.11081     0.00008     0.00004    -0.00000
  Kinetic   116.48342   116.50356   152.08378     0.00130     0.00164    -0.00020
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08342    -0.14448    -0.03230    -0.00425     0.00301    -0.00042
  in kB      -0.07734    -0.13396    -0.02995    -0.00394     0.00279    -0.00039
  external pressure =       -0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.567E-02 -.717E+02 0.264E+01   -.598E-02 0.791E+02 -.298E+01   0.758E-03 -.755E+01 0.268E+00   0.823E-06 -.774E-05 -.165E-02
   -.622E+02 0.359E+02 0.265E+01   0.687E+02 -.396E+02 -.299E+01   -.657E+01 0.379E+01 0.269E+00   0.170E-04 -.203E-04 -.165E-02
   0.622E+02 0.358E+02 0.265E+01   -.687E+02 -.396E+02 -.299E+01   0.657E+01 0.378E+01 0.269E+00   -.945E-05 -.169E-04 -.165E-02
   0.118E-01 -.878E-01 -.506E+01   -.194E-01 0.143E+00 0.897E+01   -.213E-02 0.141E-01 -.367E+01   -.164E-04 0.215E-05 -.110E-01
 -----------------------------------------------------------------------------------------------
   0.583E-02 -.403E-01 0.288E+01   -.138E-13 -.109E-13 0.000E+00   -.583E-02 0.398E-01 -.287E+01   -.806E-05 -.428E-04 -.160E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76911      5.97939         0.000445     -0.090994     -0.074837
      6.86903      5.26336      5.97945        -0.019131      0.008096     -0.078261
      5.13089      5.26332      5.97944         0.028495      0.012988     -0.077755
      6.00008      5.76448      6.02163        -0.009810      0.069910      0.230853
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000511     -0.000336


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34939567 eV

  energy  without entropy=      -19.34939567  energy(sigma->0) =      -19.34939567
 d Force = 0.2345970E-02[ 0.271E-02, 0.199E-02]  d Energy = 0.2275266E-02 0.707E-04
 d Force = 0.1579020E-01[ 0.299E-01, 0.165E-02]  d Ewald  = 0.1579252E-01-0.231E-05
 


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


    POTLOK:  cpu time      0.2502: real time      0.2503


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


 stress matrix after NEB project (eV)
     -0.08342     -0.00425     -0.00042
     -0.00425     -0.14448      0.00301
     -0.00042      0.00301     -0.03230
  FORCES: max atom, RMS     0.241406    0.146407
  FORCE total and by dimension    0.292814    0.230853
  Stress total and by dimension    0.170090    0.144479
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4273: real time      0.4274
    FEWALD:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      5.1770: real time      5.1802


--------------------------------------- Ionic step       25  -------------------------------------------




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


    POTLOK:  cpu time      0.0930: real time      0.0932
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1914: real time      0.1914
    MIXING:  cpu time      0.1698: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time      0.6214: real time      0.6217

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7243935E-02  (-0.5389761E-01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3257188 magnetization 

 Broyden mixing:
  rms(total) = 0.15043E-01    rms(broyden)= 0.14874E-01
  rms(prec ) = 0.17127E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.99656041
  -Hartree energ DENC   =      -381.19403695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96820310
  PAW double counting   =       612.44982925     -614.07174773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.62420742
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34215167 eV

  energy without entropy =      -19.34215167  energy(sigma->0) =      -19.34215167


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1885: real time      0.1886
    MIXING:  cpu time      0.1705: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.6445: real time      0.6447

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1974854E-03  (-0.6943230E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3261293 magnetization 

 Broyden mixing:
  rms(total) = 0.10805E-01    rms(broyden)= 0.10798E-01
  rms(prec ) = 0.12470E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2136
  1.2136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.99656041
  -Hartree energ DENC   =      -381.12318969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96410304
  PAW double counting   =       611.47654953     -613.09749716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.69212295
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34234916 eV

  energy without entropy =      -19.34234916  energy(sigma->0) =      -19.34234916


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1313: real time      0.1314
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1865: real time      0.1865
    MIXING:  cpu time      0.1718: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      0.6319: real time      0.6320

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1775949E-03  (-0.4902419E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3261773 magnetization 

 Broyden mixing:
  rms(total) = 0.43638E-02    rms(broyden)= 0.43630E-02
  rms(prec ) = 0.49488E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5323
  1.0741  1.9905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.99656041
  -Hartree energ DENC   =      -381.11286784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96344338
  PAW double counting   =       611.07654403     -612.69745470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.70164451
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34217156 eV

  energy without entropy =      -19.34217156  energy(sigma->0) =      -19.34217156


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1301: real time      0.1302
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1881: real time      0.1881
    MIXING:  cpu time      0.1734: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time      0.6340: real time      0.6343

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6785014E-05  (-0.1859958E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3261556 magnetization 

 Broyden mixing:
  rms(total) = 0.11444E-02    rms(broyden)= 0.11441E-02
  rms(prec ) = 0.14233E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5367
  2.2846  1.1627  1.1627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.99656041
  -Hartree energ DENC   =      -381.11533108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96354854
  PAW double counting   =       610.89658941     -612.51758264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.69921065
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34217835 eV

  energy without entropy =      -19.34217835  energy(sigma->0) =      -19.34217835


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1864: real time      0.1865
    MIXING:  cpu time      0.1737: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      0.6328: real time      0.6330

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2086767E-05  (-0.1889638E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3261486 magnetization 

 Broyden mixing:
  rms(total) = 0.62727E-03    rms(broyden)= 0.62706E-03
  rms(prec ) = 0.82588E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5672
  2.5307  0.8906  1.4238  1.4238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.99656041
  -Hartree energ DENC   =      -381.11769788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96370697
  PAW double counting   =       610.76832366     -612.38930257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.69701453
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34217626 eV

  energy without entropy =      -19.34217626  energy(sigma->0) =      -19.34217626


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




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2725: real time      0.2725

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7521289E-06  (-0.7603147E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3261486 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.99656041
  -Hartree energ DENC   =      -381.11626719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96363504
  PAW double counting   =       610.72264616     -612.34359727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.69840032
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34217551 eV

  energy without entropy =      -19.34217551  energy(sigma->0) =      -19.34217551


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1233       2 -43.3182       3 -43.2818       4 -72.5392
 
 
 
 E-fermi :  -5.0854     XC(G=0):  -0.4068     alpha+bet : -0.0982

 val. band max:       -5.3169726205   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6727503989   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6442222216
 Fermi energy:        -5.0853942025

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6437      2.00000
      2     -11.7548      2.00000
      3     -11.6336      2.00000
      4      -5.3170      2.00000
      5      -0.6728      0.00000
      6       0.3905      0.00000
      7       0.6105      0.00000
      8       0.6266      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
 -2.360  -4.071   0.014  -0.000  -0.000
 -4.071  -6.938   0.027  -0.001  -0.000
  0.014   0.027  -0.304  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.331   0.000
 -0.000  -0.000  -0.000   0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.588  -0.676  -0.590   0.014   0.001
 -0.676   0.148   0.111  -0.003  -0.000
 -0.590   0.111   0.097  -0.002  -0.000
  0.014  -0.003  -0.002   0.033   0.000
  0.001  -0.000  -0.000   0.000   0.012


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


    CHARGE:  cpu time      0.2241: real time      0.2242
    FORLOC:  cpu time      0.0261: real time      0.0261
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2862: real time      0.2863
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1707: real time      0.1707
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      84.75919    82.55969   -36.32235    -0.20252     0.48187    -0.06891
  Hartree   134.75702   134.72790   111.63462    -0.00710     0.07960    -0.01063
  E(xc)     -30.80474   -30.80751   -31.26619    -0.00031     0.00159    -0.00021
  Local    -283.02131  -281.75111  -172.98113     0.12461    -0.41454     0.05778
  n-local   -23.15996   -23.05426   -25.40501     0.00888     0.00507    -0.00046
  augment     1.17659     1.18776     2.11169     0.00107    -0.00362     0.00050
  Kinetic   116.32693   116.41637   152.05894     0.01162    -0.12716     0.01715
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16732    -0.58755    -0.03582    -0.06377     0.02283    -0.00477
  in kB       0.15514    -0.54476    -0.03322    -0.05912     0.02117    -0.00443
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.632E-01 -.708E+02 0.163E+01   -.664E-01 0.775E+02 -.183E+01   0.825E-02 -.727E+01 0.159E+00   -.810E-05 0.848E-03 0.974E-03
   -.626E+02 0.359E+02 0.212E+01   0.695E+02 -.398E+02 -.241E+01   -.670E+01 0.383E+01 0.218E+00   -.198E-03 -.237E-05 0.835E-03
   0.624E+02 0.357E+02 0.204E+01   -.691E+02 -.395E+02 -.231E+01   0.663E+01 0.378E+01 0.209E+00   0.398E-04 -.942E-04 0.836E-03
   0.193E+00 -.120E+01 -.369E+01   -.310E+00 0.186E+01 0.655E+01   -.273E-01 0.141E+00 -.269E+01   0.915E-03 -.612E-02 0.205E-02
 -----------------------------------------------------------------------------------------------
   0.841E-01 -.474E+00 0.210E+01   -.110E-13 -.555E-14 0.888E-15   -.849E-01 0.479E+00 -.211E+01   0.749E-03 -.537E-02 0.469E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00014      6.77594      5.98567         0.005024     -0.620576     -0.040064
      6.86737      5.26309      5.97980         0.189167     -0.124582     -0.066709
      5.13139      5.26234      5.98064        -0.050562     -0.050308     -0.060949
      6.00109      5.75890      6.01290        -0.143629      0.795466      0.167722
 -----------------------------------------------------------------------------------
    total drift:                               -0.000050     -0.000252     -0.000148


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34217551 eV

  energy  without entropy=      -19.34217551  energy(sigma->0) =      -19.34217551
 d Force =-0.7242286E-02[-0.109E-01,-0.360E-02]  d Energy =-0.7220157E-02-0.221E-04
 d Force = 0.3420430E+00[ 0.345E+00, 0.339E+00]  d Ewald  = 0.3420986E+00-0.555E-04
 


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


    POTLOK:  cpu time      0.2499: real time      0.2501


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


 stress matrix after NEB project (eV)
      0.16732     -0.06377     -0.00477
     -0.06377     -0.58755      0.02283
     -0.00477      0.02283     -0.03582
  FORCES: max atom, RMS     0.825546    0.532172
  FORCE total and by dimension    1.064344    0.795466
  Stress total and by dimension    0.619443    0.587546
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam      0.000000


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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.4222: real time      0.4225
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      5.1767: real time      5.1805


--------------------------------------- Ionic step       26  -------------------------------------------




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


    POTLOK:  cpu time      0.0930: real time      0.0931
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1936: real time      0.1938
    MIXING:  cpu time      0.1693: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time      0.6237: real time      0.6239

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3683689E-02  (-0.5194532E-01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274160 magnetization 

 Broyden mixing:
  rms(total) = 0.20484E-01    rms(broyden)= 0.20458E-01
  rms(prec ) = 0.22659E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47158894
  -Hartree energ DENC   =      -381.37223621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97662516
  PAW double counting   =       610.72296418     -612.34392320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.93412648
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34585995 eV

  energy without entropy =      -19.34585995  energy(sigma->0) =      -19.34585995


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1295: real time      0.1295
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1918: real time      0.1918
    MIXING:  cpu time      0.1707: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      0.6470: real time      0.6472

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4306726E-03  (-0.1094964E-02)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3270779 magnetization 

 Broyden mixing:
  rms(total) = 0.13614E-01    rms(broyden)= 0.13611E-01
  rms(prec ) = 0.15465E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0283
  1.0283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47158894
  -Hartree energ DENC   =      -381.46033742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98156701
  PAW double counting   =       613.13031468     -614.75294821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84972330
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34629062 eV

  energy without entropy =      -19.34629062  energy(sigma->0) =      -19.34629062


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1297: real time      0.1297
     EDDAV:  cpu time      0.0616: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1912: real time      0.1912
    MIXING:  cpu time      0.1717: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      0.6476: real time      0.6479

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3109621E-03  (-0.5325633E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268625 magnetization 

 Broyden mixing:
  rms(total) = 0.68142E-02    rms(broyden)= 0.68136E-02
  rms(prec ) = 0.75564E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5011
  1.1291  1.8730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47158894
  -Hartree energ DENC   =      -381.50506895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98417201
  PAW double counting   =       613.31265788     -614.93581909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80675812
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34597966 eV

  energy without entropy =      -19.34597966  energy(sigma->0) =      -19.34597966


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0615: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1882: real time      0.1883
    MIXING:  cpu time      0.1729: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time      0.6458: real time      0.6460

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2745024E-04  (-0.3002872E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268837 magnetization 

 Broyden mixing:
  rms(total) = 0.12573E-02    rms(broyden)= 0.12567E-02
  rms(prec ) = 0.13906E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5226
  2.2818  1.1430  1.1430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47158894
  -Hartree energ DENC   =      -381.50467863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98429108
  PAW double counting   =       613.14228248     -614.76537779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80730597
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34595221 eV

  energy without entropy =      -19.34595221  energy(sigma->0) =      -19.34595221


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0615: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1929: real time      0.1930
    MIXING:  cpu time      0.1739: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time      0.6516: real time      0.6518

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1400412E-04  (-0.3818699E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268927 magnetization 

 Broyden mixing:
  rms(total) = 0.78089E-03    rms(broyden)= 0.78073E-03
  rms(prec ) = 0.87611E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3624
  2.3477  1.2054  1.2054  0.6911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47158894
  -Hartree energ DENC   =      -381.50194532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98415538
  PAW double counting   =       613.22284365     -614.84597809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80987845
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34596621 eV

  energy without entropy =      -19.34596621  energy(sigma->0) =      -19.34596621


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




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1299: real time      0.1300
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1882: real time      0.1882
    MIXING:  cpu time      0.1757: real time      0.1757
    --------------------------------------------
      LOOP:  cpu time      0.6239: real time      0.6241

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4222752E-05  (-0.6347569E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268789 magnetization 

 Broyden mixing:
  rms(total) = 0.51184E-03    rms(broyden)= 0.51182E-03
  rms(prec ) = 0.59393E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5265
  2.5928  1.4995  1.4995  1.0203  1.0203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47158894
  -Hartree energ DENC   =      -381.50521200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98433620
  PAW double counting   =       613.26175297     -614.88492860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80675562
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34597044 eV

  energy without entropy =      -19.34597044  energy(sigma->0) =      -19.34597044


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




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0934
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1884: real time      0.1884
    MIXING:  cpu time      0.1769: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time      0.6254: real time      0.6257

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7710511E-05  (-0.1006111E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268819 magnetization 

 Broyden mixing:
  rms(total) = 0.13082E-03    rms(broyden)= 0.13080E-03
  rms(prec ) = 0.21952E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5066
  2.5749  1.8063  1.4945  0.9914  0.9914  1.1812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47158894
  -Hartree energ DENC   =      -381.50455495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98429599
  PAW double counting   =       613.29150441     -614.91467615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80738406
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34597815 eV

  energy without entropy =      -19.34597815  energy(sigma->0) =      -19.34597815


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




--------------------------------------- Iteration     26(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1936: real time      0.1938
    MIXING:  cpu time      0.1788: real time      0.1788
    --------------------------------------------
      LOOP:  cpu time      0.6575: real time      0.6577

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6289634E-05  (-0.5440940E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268836 magnetization 

 Broyden mixing:
  rms(total) = 0.64616E-04    rms(broyden)= 0.64608E-04
  rms(prec ) = 0.14707E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5621
  2.7529  2.2310  1.4514  1.4514  0.9069  1.0707  1.0707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47158894
  -Hartree energ DENC   =      -381.50405427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98426370
  PAW double counting   =       613.28902720     -614.91219011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80786757
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34598444 eV

  energy without entropy =      -19.34598444  energy(sigma->0) =      -19.34598444


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




--------------------------------------- Iteration     26(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1303: real time      0.1304
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1914: real time      0.1914
    MIXING:  cpu time      0.1801: real time      0.1801
    --------------------------------------------
      LOOP:  cpu time      0.6442: real time      0.6443

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1064014E-04  (-0.1170352E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268797 magnetization 

 Broyden mixing:
  rms(total) = 0.84154E-04    rms(broyden)= 0.84151E-04
  rms(prec ) = 0.10233E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7461
  3.8673  2.4511  1.7662  1.7662  1.1709  1.0088  1.0088  0.9297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47158894
  -Hartree energ DENC   =      -381.50473805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98429361
  PAW double counting   =       613.28301131     -614.90617583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80722273
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34599508 eV

  energy without entropy =      -19.34599508  energy(sigma->0) =      -19.34599508


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




--------------------------------------- Iteration     26(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1881: real time      0.1881
    MIXING:  cpu time      0.1826: real time      0.1827
    --------------------------------------------
      LOOP:  cpu time      0.6556: real time      0.6559

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3448408E-05  (-0.2229011E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268817 magnetization 

 Broyden mixing:
  rms(total) = 0.23725E-04    rms(broyden)= 0.23723E-04
  rms(prec ) = 0.41041E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9359
  5.6337  2.6106  2.0173  1.7250  1.4110  1.0477  1.0477  0.9792  0.9511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47158894
  -Hartree energ DENC   =      -381.50420970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98426260
  PAW double counting   =       613.28095631     -614.90411734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80772700
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34599852 eV

  energy without entropy =      -19.34599852  energy(sigma->0) =      -19.34599852


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




--------------------------------------- Iteration     26(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1863: real time      0.1864
    MIXING:  cpu time      0.1844: real time      0.1844
    --------------------------------------------
      LOOP:  cpu time      0.6431: real time      0.6433

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2105358E-05  (-0.9108186E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268826 magnetization 

 Broyden mixing:
  rms(total) = 0.23782E-04    rms(broyden)= 0.23781E-04
  rms(prec ) = 0.31511E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0731
  6.7783  2.7784  2.1398  2.1398  1.7181  1.2221  1.0321  1.0321  0.9453  0.9453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47158894
  -Hartree energ DENC   =      -381.50394785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98424677
  PAW double counting   =       613.28513066     -614.90829349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80797334
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34600063 eV

  energy without entropy =      -19.34600063  energy(sigma->0) =      -19.34600063


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




--------------------------------------- Iteration     26(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0932
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0615: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1884: real time      0.1884
    MIXING:  cpu time      0.1872: real time      0.1872
    --------------------------------------------
      LOOP:  cpu time      0.6607: real time      0.6609

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1362026E-05  (-0.5463558E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268823 magnetization 

 Broyden mixing:
  rms(total) = 0.10875E-04    rms(broyden)= 0.10875E-04
  rms(prec ) = 0.15659E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1691
  7.7698  3.2497  2.5891  1.8957  1.8957  1.3454  1.0512  1.0512  1.1394  0.9364
  0.9364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47158894
  -Hartree energ DENC   =      -381.50399270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98424791
  PAW double counting   =       613.28821847     -614.91138325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80792904
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34600199 eV

  energy without entropy =      -19.34600199  energy(sigma->0) =      -19.34600199


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




--------------------------------------- Iteration     26(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1296: real time      0.1297
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2720: real time      0.2722

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4422043E-06  (-0.1455646E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268823 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47158894
  -Hartree energ DENC   =      -381.50400719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98424843
  PAW double counting   =       613.28632028     -614.90948393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80791663
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34600243 eV

  energy without entropy =      -19.34600243  energy(sigma->0) =      -19.34600243


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3166       2 -43.2219       3 -43.2400       4 -72.5368
 
 
 
 E-fermi :  -5.0233     XC(G=0):  -0.4065     alpha+bet : -0.0982

 val. band max:       -5.3199374757   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6706690891   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6492683866
 Fermi energy:        -5.0232754370

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6630      2.00000
      2     -11.7422      2.00000
      3     -11.6789      2.00000
      4      -5.3199      2.00000
      5      -0.6707      0.00000
      6       0.4005      0.00000
      7       0.6151      0.00000
      8       0.6185      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
 -2.361  -4.074   0.015  -0.000   0.000
 -4.074  -6.944   0.029  -0.001   0.000
  0.015   0.029  -0.301  -0.001   0.000
 -0.000  -0.001  -0.001  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.665  -0.685  -0.627   0.017  -0.000
 -0.685   0.150   0.116  -0.004   0.000
 -0.627   0.116   0.107  -0.002   0.000
  0.017  -0.004  -0.002   0.036  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2229: real time      0.2229
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0312
    STRESS:  cpu time      0.2860: real time      0.2860
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1835: real time      0.1836
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      83.29359    84.51791   -36.33994     0.11683    -0.01422     0.00212
  Hartree   134.83557   134.89722   111.77125     0.00669     0.00338    -0.00070
  E(xc)     -30.82948   -30.82704   -31.28784     0.00024     0.00007    -0.00002
  Local    -282.27344  -283.07247  -173.15106    -0.07790     0.00155     0.00013
  n-local   -23.14531   -23.19415   -25.44609    -0.00454     0.00161    -0.00031
  augment     1.18589     1.17947     2.11394    -0.00058     0.00013    -0.00000
  Kinetic   116.55525   116.45718   152.16864    -0.00980    -0.00392     0.00086
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.24432     0.09173    -0.03750     0.03095    -0.01141     0.00208
  in kB      -0.22653     0.08505    -0.03477     0.02870    -0.01058     0.00193
  external pressure =       -0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.424E-01 -.722E+02 0.187E+01   0.450E-01 0.801E+02 -.212E+01   -.574E-02 -.771E+01 0.192E+00   0.484E-06 0.147E-04 0.402E-06
   -.619E+02 0.359E+02 0.184E+01   0.682E+02 -.396E+02 -.208E+01   -.649E+01 0.377E+01 0.186E+00   0.337E-05 0.633E-05 -.128E-05
   0.620E+02 0.360E+02 0.185E+01   -.684E+02 -.398E+02 -.209E+01   0.652E+01 0.380E+01 0.187E+00   -.650E-05 0.537E-05 -.950E-06
   -.839E-01 0.464E+00 -.355E+01   0.138E+00 -.768E+00 0.629E+01   0.158E-01 -.843E-01 -.257E+01   -.102E-04 0.910E-04 -.429E-05
 -----------------------------------------------------------------------------------------------
   -.422E-01 0.231E+00 0.201E+01   0.300E-14 0.222E-15 -.888E-15   0.422E-01 -.232E+00 -.201E+01   -.128E-04 0.117E-03 -.611E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00002      6.76657      5.98266        -0.003123      0.219535     -0.062698
      6.87024      5.26259      5.98254        -0.149494      0.101689     -0.049367
      5.13033      5.26290      5.98256         0.082274      0.066498     -0.051906
      5.99941      5.76821      6.01212         0.070342     -0.387721      0.163971
 -----------------------------------------------------------------------------------
    total drift:                                0.000007     -0.000447     -0.000185


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34600243 eV

  energy  without entropy=      -19.34600243  energy(sigma->0) =      -19.34600243
 d Force = 0.3648831E-02[-0.649E-02, 0.138E-01]  d Energy = 0.3826926E-02-0.178E-03
 d Force =-0.4752564E+00[-0.501E+00,-0.449E+00]  d Ewald  =-0.4750285E+00-0.228E-03
 


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


    POTLOK:  cpu time      0.2504: real time      0.2504


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


 stress matrix after NEB project (eV)
     -0.24432      0.03095      0.00208
      0.03095      0.09173     -0.01141
      0.00208     -0.01141     -0.03750
  FORCES: max atom, RMS     0.426805    0.266134
  FORCE total and by dimension    0.532269    0.387721
  Stress total and by dimension    0.267761    0.244318
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature    315.120450
 OPT: CG step_size     -0.001622


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


      MLFF:  cpu time      0.0004: real time      0.0009
    WAVPRE:  cpu time      0.4227: real time      0.4228
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      9.7507: real time      9.7553


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1302: real time      0.1303
     EDDAV:  cpu time      0.0368: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1871: real time      0.1871
    MIXING:  cpu time      0.1698: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time      0.6171: real time      0.6174

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6735321E-03  (-0.8395822E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3267614 magnetization 

 Broyden mixing:
  rms(total) = 0.23712E-02    rms(broyden)= 0.23669E-02
  rms(prec ) = 0.26201E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.43285319
  -Hartree energ DENC   =      -381.48416248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98322275
  PAW double counting   =       613.28459389     -614.90775681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78867373
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34667552 eV

  energy without entropy =      -19.34667552  energy(sigma->0) =      -19.34667552


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1294: real time      0.1294
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1915: real time      0.1915
    MIXING:  cpu time      0.1711: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      0.6469: real time      0.6471

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8088267E-05  (-0.1851270E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3267981 magnetization 

 Broyden mixing:
  rms(total) = 0.16923E-02    rms(broyden)= 0.16918E-02
  rms(prec ) = 0.19283E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9194
  0.9194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.43285319
  -Hartree energ DENC   =      -381.47734590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98284109
  PAW double counting   =       613.04857014     -614.67156861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79528120
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34668361 eV

  energy without entropy =      -19.34668361  energy(sigma->0) =      -19.34668361


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1298: real time      0.1298
     EDDAV:  cpu time      0.0615: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1880: real time      0.1881
    MIXING:  cpu time      0.1718: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      0.6443: real time      0.6445

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5037551E-05  (-0.6019275E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268142 magnetization 

 Broyden mixing:
  rms(total) = 0.95290E-03    rms(broyden)= 0.95284E-03
  rms(prec ) = 0.10666E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5053
  1.1170  1.8936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.43285319
  -Hartree energ DENC   =      -381.47388882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98263899
  PAW double counting   =       613.04624345     -614.66920051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79857255
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34667857 eV

  energy without entropy =      -19.34667857  energy(sigma->0) =      -19.34667857


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1296: real time      0.1296
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2599: real time      0.2600

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1478553E-06  (-0.6077264E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268142 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.43285319
  -Hartree energ DENC   =      -381.47368009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98260664
  PAW double counting   =       613.06791102     -614.69086653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79875033
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34667843 eV

  energy without entropy =      -19.34667843  energy(sigma->0) =      -19.34667843


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2926       2 -43.2343       3 -43.2458       4 -72.5368
 
 
 
 E-fermi :  -5.0210     XC(G=0):  -0.4024     alpha+bet : -0.0982

 val. band max:       -5.3197282590   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6700215489   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6497067101
 Fermi energy:        -5.0209827334

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6613      2.00000
      2     -11.7286      2.00000
      3     -11.6898      2.00000
      4      -5.3197      2.00000
      5      -0.6700      0.00000
      6       0.4064      0.00000
      7       0.6162      0.00000
      8       0.6211      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
 -2.361  -4.074   0.015  -0.000   0.000
 -4.074  -6.943   0.028  -0.001   0.000
  0.015   0.028  -0.301  -0.001   0.000
 -0.000  -0.001  -0.001  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.657  -0.685  -0.623   0.017  -0.000
 -0.685   0.150   0.116  -0.004   0.000
 -0.623   0.116   0.106  -0.002   0.000
  0.017  -0.004  -0.002   0.036  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2277: real time      0.2278
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2859: real time      0.2859
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1678: real time      0.1679
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      83.50865    84.25958   -36.33541     0.07364    -0.00861     0.00128
  Hartree   134.83760   134.87471   111.76073     0.00420     0.00217    -0.00048
  E(xc)     -30.82725   -30.82574   -31.28610     0.00015     0.00005    -0.00001
  Local    -282.40534  -282.89376  -173.14016    -0.04901     0.00071     0.00022
  n-local   -23.14933   -23.17964   -25.44241    -0.00286     0.00104    -0.00021
  augment     1.18464     1.18070     2.11366    -0.00036     0.00009    -0.00000
  Kinetic   116.52448   116.46607   152.15850    -0.00603    -0.00257     0.00060
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19296     0.01553    -0.03760     0.01973    -0.00711     0.00138
  in kB      -0.17891     0.01440    -0.03486     0.01830    -0.00659     0.00128
  external pressure =       -0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.267E-01 -.720E+02 0.189E+01   0.282E-01 0.798E+02 -.214E+01   -.360E-02 -.766E+01 0.193E+00   0.130E-04 -.226E-03 -.113E-03
   -.620E+02 0.359E+02 0.187E+01   0.684E+02 -.396E+02 -.211E+01   -.652E+01 0.378E+01 0.189E+00   -.220E-04 -.868E-04 -.111E-03
   0.620E+02 0.360E+02 0.187E+01   -.685E+02 -.397E+02 -.212E+01   0.654E+01 0.379E+01 0.190E+00   0.689E-04 -.743E-04 -.114E-03
   -.528E-01 0.281E+00 -.359E+01   0.879E-01 -.469E+00 0.636E+01   0.919E-02 -.475E-01 -.261E+01   -.845E-04 0.267E-03 -.729E-03
 -----------------------------------------------------------------------------------------------
   -.264E-01 0.140E+00 0.204E+01   0.113E-13 -.400E-14 -.888E-15   0.259E-01 -.138E+00 -.203E+01   -.246E-04 -.121E-03 -.107E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00001      6.76749      5.98254        -0.001903      0.117406     -0.060013
      6.86993      5.26279      5.98246        -0.107105      0.070531     -0.051723
      5.13043      5.26299      5.98248         0.064628      0.048200     -0.053326
      5.99963      5.76700      6.01240         0.044379     -0.236137      0.165062
 -----------------------------------------------------------------------------------
    total drift:                               -0.000483      0.002421     -0.000657


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34667843 eV

  energy  without entropy=      -19.34667843  energy(sigma->0) =      -19.34667843
 d Force = 0.6762620E-03[ 0.523E-03, 0.829E-03]  d Energy = 0.6759927E-03 0.269E-06
 d Force = 0.3873614E-01[ 0.384E-01, 0.391E-01]  d Ewald  = 0.3873575E-01 0.389E-06
 


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


    POTLOK:  cpu time      0.2500: real time      0.2500


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


 stress matrix after NEB project (eV)
     -0.19296      0.01973      0.00138
      0.01973      0.01553     -0.00711
      0.00138     -0.00711     -0.03760
  FORCES: max atom, RMS     0.291506    0.180852
  FORCE total and by dimension    0.361704    0.236137
  Stress total and by dimension    0.199430    0.192961
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0015
    WAVPRE:  cpu time      0.4204: real time      0.4206
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      3.9066: real time      3.9098


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0932
    SETDIJ:  cpu time      0.1295: real time      0.1296
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1882: real time      0.1888
    MIXING:  cpu time      0.1694: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time      0.6173: real time      0.6180

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1468617E-02  (-0.3332950E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3268514 magnetization 

 Broyden mixing:
  rms(total) = 0.88543E-02    rms(broyden)= 0.85989E-02
  rms(prec ) = 0.10276E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.41949631
  -Hartree energ DENC   =      -381.45759655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98166297
  PAW double counting   =       613.07060267     -614.69355514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79906789
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34520996 eV

  energy without entropy =      -19.34520996  energy(sigma->0) =      -19.34520996


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0936
    SETDIJ:  cpu time      0.1293: real time      0.1293
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1921: real time      0.1921
    MIXING:  cpu time      0.1710: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time      0.6227: real time      0.6232

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6164727E-04  (-0.1869538E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3269479 magnetization 

 Broyden mixing:
  rms(total) = 0.69315E-02    rms(broyden)= 0.69219E-02
  rms(prec ) = 0.80818E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9657
  0.9657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.41949631
  -Hartree energ DENC   =      -381.45414948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98150078
  PAW double counting   =       613.05332416     -614.67632248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80224528
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34514831 eV

  energy without entropy =      -19.34514831  energy(sigma->0) =      -19.34514831


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1293: real time      0.1293
     EDDAV:  cpu time      0.0487: real time      0.0487
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1939: real time      0.1940
    MIXING:  cpu time      0.1730: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      0.6384: real time      0.6386

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7694902E-04  (-0.1513311E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3269186 magnetization 

 Broyden mixing:
  rms(total) = 0.30690E-02    rms(broyden)= 0.30685E-02
  rms(prec ) = 0.37590E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5582
  0.9276  2.1889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.41949631
  -Hartree energ DENC   =      -381.46257856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98193539
  PAW double counting   =       613.07029418     -614.69347007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79399629
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34507136 eV

  energy without entropy =      -19.34507136  energy(sigma->0) =      -19.34507136


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1914: real time      0.1916
    MIXING:  cpu time      0.1737: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      0.6375: real time      0.6378

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2799693E-04  (-0.1219897E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3269172 magnetization 

 Broyden mixing:
  rms(total) = 0.87618E-03    rms(broyden)= 0.87616E-03
  rms(prec ) = 0.12364E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8509
  0.9432  2.3048  2.3048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.41949631
  -Hartree energ DENC   =      -381.46486170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98205351
  PAW double counting   =       613.07698442     -614.70025635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79170724
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34504336 eV

  energy without entropy =      -19.34504336  energy(sigma->0) =      -19.34504336


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1292: real time      0.1293
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1887
    MIXING:  cpu time      0.1745: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      0.6349: real time      0.6351

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1143324E-05  (-0.2122977E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3269234 magnetization 

 Broyden mixing:
  rms(total) = 0.49325E-03    rms(broyden)= 0.49282E-03
  rms(prec ) = 0.81376E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6169
  2.7089  1.8782  1.0955  0.7849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.41949631
  -Hartree energ DENC   =      -381.46357400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98200417
  PAW double counting   =       613.08715802     -614.71040848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79296592
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34504222 eV

  energy without entropy =      -19.34504222  energy(sigma->0) =      -19.34504222


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




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1294: real time      0.1294
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1870: real time      0.1870
    MIXING:  cpu time      0.1761: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time      0.6345: real time      0.6348

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1551950E-05  (-0.2727735E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3269201 magnetization 

 Broyden mixing:
  rms(total) = 0.26229E-03    rms(broyden)= 0.26228E-03
  rms(prec ) = 0.49619E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5564
  2.5485  2.0895  0.9018  1.1211  1.1211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.41949631
  -Hartree energ DENC   =      -381.46483163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98207352
  PAW double counting   =       613.08870834     -614.71197781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79175708
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34504067 eV

  energy without entropy =      -19.34504067  energy(sigma->0) =      -19.34504067


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




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1868: real time      0.1869
    MIXING:  cpu time      0.1771: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time      0.6244: real time      0.6246

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1536013E-04  (-0.1484982E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3269197 magnetization 

 Broyden mixing:
  rms(total) = 0.12667E-03    rms(broyden)= 0.12667E-03
  rms(prec ) = 0.31892E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0417
  4.9500  2.5767  1.7845  0.8502  1.0445  1.0445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.41949631
  -Hartree energ DENC   =      -381.46479851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98205665
  PAW double counting   =       613.08122893     -614.70449232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79179477
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34505603 eV

  energy without entropy =      -19.34505603  energy(sigma->0) =      -19.34505603


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




--------------------------------------- Iteration     28(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0368: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1927: real time      0.1927
    MIXING:  cpu time      0.1786: real time      0.1786
    --------------------------------------------
      LOOP:  cpu time      0.6318: real time      0.6320

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2285125E-04  (-0.5467210E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3269178 magnetization 

 Broyden mixing:
  rms(total) = 0.11267E-03    rms(broyden)= 0.11266E-03
  rms(prec ) = 0.16896E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9247
  4.8358  2.5904  1.7582  1.2564  1.2564  0.9710  0.8047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.41949631
  -Hartree energ DENC   =      -381.46517844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98205690
  PAW double counting   =       613.07527259     -614.69853655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79143737
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34507888 eV

  energy without entropy =      -19.34507888  energy(sigma->0) =      -19.34507888


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




--------------------------------------- Iteration     28(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1298: real time      0.1299
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1912: real time      0.1912
    MIXING:  cpu time      0.1807: real time      0.1808
    --------------------------------------------
      LOOP:  cpu time      0.6440: real time      0.6443

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1436169E-04  (-0.2113158E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3269174 magnetization 

 Broyden mixing:
  rms(total) = 0.46627E-04    rms(broyden)= 0.46588E-04
  rms(prec ) = 0.79577E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2513
  6.4839  3.3799  2.6017  1.7112  1.0539  1.0539  0.7916  0.9344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.41949631
  -Hartree energ DENC   =      -381.46494216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98203903
  PAW double counting   =       613.07996593     -614.70323119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79166883
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34509324 eV

  energy without entropy =      -19.34509324  energy(sigma->0) =      -19.34509324


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




--------------------------------------- Iteration     28(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0932
    SETDIJ:  cpu time      0.1297: real time      0.1297
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1941: real time      0.1942
    MIXING:  cpu time      0.1826: real time      0.1827
    --------------------------------------------
      LOOP:  cpu time      0.6486: real time      0.6488

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6826069E-05  (-0.7778008E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3269179 magnetization 

 Broyden mixing:
  rms(total) = 0.41510E-04    rms(broyden)= 0.41510E-04
  rms(prec ) = 0.59539E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2929
  7.3422  3.7290  2.6218  1.7422  1.1885  1.1885  0.8197  1.0020  1.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.41949631
  -Hartree energ DENC   =      -381.46455278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98201519
  PAW double counting   =       613.08094607     -614.70421079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79204175
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34510007 eV

  energy without entropy =      -19.34510007  energy(sigma->0) =      -19.34510007


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




--------------------------------------- Iteration     28(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1293: real time      0.1293
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1914: real time      0.1915
    MIXING:  cpu time      0.1847: real time      0.1847
    --------------------------------------------
      LOOP:  cpu time      0.6476: real time      0.6478

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2565380E-05  (-0.1487251E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3269185 magnetization 

 Broyden mixing:
  rms(total) = 0.20030E-04    rms(broyden)= 0.20029E-04
  rms(prec ) = 0.28766E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4848
  8.4985  4.0262  3.0156  2.6696  1.6889  0.8117  1.0831  1.0831  0.9855  0.9855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.41949631
  -Hartree energ DENC   =      -381.46430500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98200067
  PAW double counting   =       613.08001487     -614.70327962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79227754
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34510263 eV

  energy without entropy =      -19.34510263  energy(sigma->0) =      -19.34510263


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




--------------------------------------- Iteration     28(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1298: real time      0.1299
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1869: real time      0.1870
    MIXING:  cpu time      0.1866: real time      0.1866
    --------------------------------------------
      LOOP:  cpu time      0.6458: real time      0.6460

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1498421E-05  (-0.7467090E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3269181 magnetization 

 Broyden mixing:
  rms(total) = 0.17128E-04    rms(broyden)= 0.17128E-04
  rms(prec ) = 0.22107E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5272
  8.7768  4.8194  3.1952  2.4986  1.7607  1.7607  0.8117  1.0788  1.0788  0.9427
  1.0759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.41949631
  -Hartree energ DENC   =      -381.46433838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98200271
  PAW double counting   =       613.07958993     -614.70285619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79224619
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34510413 eV

  energy without entropy =      -19.34510413  energy(sigma->0) =      -19.34510413


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




--------------------------------------- Iteration     28(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1295: real time      0.1295
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2717: real time      0.2718

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4951286E-06  (-0.2026846E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3269181 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.41949631
  -Hartree energ DENC   =      -381.46433604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98200363
  PAW double counting   =       613.08028188     -614.70354745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79225063
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34510463 eV

  energy without entropy =      -19.34510463  energy(sigma->0) =      -19.34510463


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2923       2 -43.2338       3 -43.2454       4 -72.5361
 
 
 
 E-fermi :  -5.0216     XC(G=0):  -0.4045     alpha+bet : -0.0982

 val. band max:       -5.3167702233   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6705971261   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6461730972
 Fermi energy:        -5.0215688456

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6586      2.00000
      2     -11.7299      2.00000
      3     -11.6908      2.00000
      4      -5.3168      2.00000
      5      -0.6706      0.00000
      6       0.4037      0.00000
      7       0.6166      0.00000
      8       0.6193      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
 -2.361  -4.074   0.015  -0.000   0.000
 -4.074  -6.943   0.028  -0.000   0.000
  0.015   0.028  -0.301  -0.000   0.000
 -0.000  -0.000  -0.000  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.656  -0.684  -0.623   0.011  -0.000
 -0.684   0.150   0.116  -0.002   0.000
 -0.623   0.116   0.106  -0.001   0.000
  0.011  -0.002  -0.001   0.036  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2241: real time      0.2241
    FORLOC:  cpu time      0.0261: real time      0.0261
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2859: real time      0.2859
    FORCOR:  cpu time      0.1169: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1834: real time      0.1834
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      83.55963    84.31442   -36.45460     0.07401    -0.00085    -0.00014
  Hartree   134.84613   134.88344   111.73472     0.00423     0.00219    -0.00046
  E(xc)     -30.82625   -30.82476   -31.28593     0.00015     0.00005    -0.00001
  Local    -282.44959  -282.94108  -173.02569    -0.04930    -0.00360     0.00094
  n-local   -23.15159   -23.18194   -25.44757    -0.00288     0.00071    -0.00014
  augment     1.18465     1.18068     2.11516    -0.00037     0.00002     0.00001
  Kinetic   116.50562   116.44570   152.18989    -0.00619    -0.00288     0.00064
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19780     0.01006    -0.04040     0.01967    -0.00436     0.00083
  in kB      -0.18340     0.00933    -0.03746     0.01824    -0.00404     0.00077
  external pressure =       -0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.267E-01 -.720E+02 0.116E+01   0.283E-01 0.798E+02 -.131E+01   -.360E-02 -.766E+01 0.118E+00   -.121E-06 -.207E-05 0.191E-04
   -.620E+02 0.359E+02 0.115E+01   0.684E+02 -.396E+02 -.130E+01   -.652E+01 0.378E+01 0.116E+00   -.180E-05 0.327E-06 0.192E-04
   0.621E+02 0.360E+02 0.115E+01   -.685E+02 -.397E+02 -.130E+01   0.654E+01 0.379E+01 0.116E+00   0.177E-05 0.451E-06 0.192E-04
   -.537E-01 0.286E+00 -.221E+01   0.886E-01 -.473E+00 0.391E+01   0.100E-01 -.524E-01 -.160E+01   -.161E-05 -.493E-05 0.290E-03
 -----------------------------------------------------------------------------------------------
   -.269E-01 0.143E+00 0.125E+01   0.113E-13 -.152E-13 -.888E-15   0.269E-01 -.144E+00 -.125E+01   -.175E-05 -.622E-05 0.348E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00001      6.76779      5.98544        -0.002014      0.115069     -0.036999
      6.87020      5.26264      5.98532        -0.110637      0.073196     -0.031888
      5.13016      5.26283      5.98535         0.067731      0.050755     -0.032898
      5.99962      5.76701      6.00374         0.044920     -0.239021      0.101786
 -----------------------------------------------------------------------------------
    total drift:                                0.000005     -0.000393     -0.000114


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34510463 eV

  energy  without entropy=      -19.34510463  energy(sigma->0) =      -19.34510463
 d Force =-0.1572395E-02[-0.121E-02,-0.194E-02]  d Energy =-0.1573800E-02 0.140E-05
 d Force = 0.1335629E-01[ 0.275E-01,-0.800E-03]  d Ewald  = 0.1335687E-01-0.584E-06
 


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


    POTLOK:  cpu time      0.2501: real time      0.2501


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


 stress matrix after NEB project (eV)
     -0.19780      0.01967      0.00083
      0.01967      0.01006     -0.00436
      0.00083     -0.00436     -0.04040
  FORCES: max atom, RMS     0.263646    0.166571
  FORCE total and by dimension    0.333142    0.239021
  Stress total and by dimension    0.204138    0.197803
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0012
    WAVPRE:  cpu time      0.4263: real time      0.4265
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      9.6548: real time      9.6604


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0932
    SETDIJ:  cpu time      0.1293: real time      0.1293
     EDDAV:  cpu time      0.0369: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1887
    MIXING:  cpu time      0.1698: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time      0.6180: real time      0.6182

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7480417E-03  (-0.3837254E-01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3297720 magnetization 

 Broyden mixing:
  rms(total) = 0.15942E-01    rms(broyden)= 0.15803E-01
  rms(prec ) = 0.18789E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71012016
  -Hartree energ DENC   =      -382.15915980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01769917
  PAW double counting   =       613.08016979     -614.70343460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.42449457
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34585217 eV

  energy without entropy =      -19.34585217  energy(sigma->0) =      -19.34585217


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1298: real time      0.1298
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1911: real time      0.1913
    MIXING:  cpu time      0.1704: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time      0.6335: real time      0.6337

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3504305E-03  (-0.4273056E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3291040 magnetization 

 Broyden mixing:
  rms(total) = 0.92826E-02    rms(broyden)= 0.92745E-02
  rms(prec ) = 0.10675E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3495
  1.3495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71012016
  -Hartree energ DENC   =      -382.42009392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03274656
  PAW double counting   =       615.49877670     -617.12574258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.17455634
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34550174 eV

  energy without entropy =      -19.34550174  energy(sigma->0) =      -19.34550174


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1293: real time      0.1293
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1881: real time      0.1883
    MIXING:  cpu time      0.1715: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time      0.6310: real time      0.6312

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1172073E-03  (-0.6187775E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3286551 magnetization 

 Broyden mixing:
  rms(total) = 0.40268E-02    rms(broyden)= 0.40257E-02
  rms(prec ) = 0.45258E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4307
  1.4307  1.4307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71012016
  -Hartree energ DENC   =      -382.52777886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03898057
  PAW double counting   =       617.88538305     -619.51412032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.07121680
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34538454 eV

  energy without entropy =      -19.34538454  energy(sigma->0) =      -19.34538454


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0932
    SETDIJ:  cpu time      0.1295: real time      0.1295
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1866: real time      0.1866
    MIXING:  cpu time      0.1730: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      0.6311: real time      0.6314

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1118834E-04  (-0.1000961E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3288551 magnetization 

 Broyden mixing:
  rms(total) = 0.19103E-02    rms(broyden)= 0.19101E-02
  rms(prec ) = 0.22578E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5449
  2.4728  1.0810  1.0810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71012016
  -Hartree energ DENC   =      -382.48634023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03686243
  PAW double counting   =       618.81521530     -620.44376208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.11071659
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34537335 eV

  energy without entropy =      -19.34537335  energy(sigma->0) =      -19.34537335


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1294: real time      0.1294
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1884: real time      0.1884
    MIXING:  cpu time      0.1736: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      0.6336: real time      0.6341

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9532438E-05  (-0.2798862E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3287591 magnetization 

 Broyden mixing:
  rms(total) = 0.55344E-03    rms(broyden)= 0.55335E-03
  rms(prec ) = 0.84111E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5031
  2.3755  1.5219  1.1426  0.9724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71012016
  -Hartree energ DENC   =      -382.50907451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03818745
  PAW double counting   =       619.86304389     -621.49210918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08877930
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34536382 eV

  energy without entropy =      -19.34536382  energy(sigma->0) =      -19.34536382


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




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1293: real time      0.1293
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1867: real time      0.1868
    MIXING:  cpu time      0.1756: real time      0.1757
    --------------------------------------------
      LOOP:  cpu time      0.6338: real time      0.6340

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6700961E-05  (-0.2463687E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3287761 magnetization 

 Broyden mixing:
  rms(total) = 0.23427E-03    rms(broyden)= 0.23421E-03
  rms(prec ) = 0.50290E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4321
  2.4759  1.8656  1.1478  0.8355  0.8355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71012016
  -Hartree energ DENC   =      -382.50445490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03788275
  PAW double counting   =       619.91578111     -621.54480679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09314052
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34537052 eV

  energy without entropy =      -19.34537052  energy(sigma->0) =      -19.34537052


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




--------------------------------------- Iteration     29(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1296: real time      0.1296
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1932: real time      0.1932
    MIXING:  cpu time      0.1774: real time      0.1775
    --------------------------------------------
      LOOP:  cpu time      0.6423: real time      0.6425

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8751093E-05  (-0.8256449E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3287831 magnetization 

 Broyden mixing:
  rms(total) = 0.13290E-03    rms(broyden)= 0.13290E-03
  rms(prec ) = 0.35075E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6586
  2.6710  2.6710  1.6408  0.8904  0.8904  1.1881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71012016
  -Hartree energ DENC   =      -382.50250152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03775496
  PAW double counting   =       619.99354130     -621.62257114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09497070
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34537927 eV

  energy without entropy =      -19.34537927  energy(sigma->0) =      -19.34537927


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




--------------------------------------- Iteration     29(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1292: real time      0.1293
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1883: real time      0.1884
    MIXING:  cpu time      0.1790: real time      0.1792
    --------------------------------------------
      LOOP:  cpu time      0.6266: real time      0.6270

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2344876E-04  (-0.3242419E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3287926 magnetization 

 Broyden mixing:
  rms(total) = 0.13722E-03    rms(broyden)= 0.13721E-03
  rms(prec ) = 0.21250E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7473
  3.8846  2.4405  1.4388  1.4388  1.1518  0.9385  0.9385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71012016
  -Hartree energ DENC   =      -382.49967230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03757609
  PAW double counting   =       619.96320110     -621.59220751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09766792
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34540272 eV

  energy without entropy =      -19.34540272  energy(sigma->0) =      -19.34540272


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




--------------------------------------- Iteration     29(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1293: real time      0.1293
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1869: real time      0.1869
    MIXING:  cpu time      0.1803: real time      0.1804
    --------------------------------------------
      LOOP:  cpu time      0.6388: real time      0.6390

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1251945E-04  (-0.1506561E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3287802 magnetization 

 Broyden mixing:
  rms(total) = 0.67107E-04    rms(broyden)= 0.67092E-04
  rms(prec ) = 0.11596E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9135
  4.9840  2.5553  2.1310  1.7083  1.0695  0.9633  0.9633  0.9335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71012016
  -Hartree energ DENC   =      -382.50240627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03772103
  PAW double counting   =       619.97285843     -621.60189788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09505838
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34541524 eV

  energy without entropy =      -19.34541524  energy(sigma->0) =      -19.34541524


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




--------------------------------------- Iteration     29(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1294: real time      0.1293
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1875: real time      0.1876
    MIXING:  cpu time      0.1822: real time      0.1822
    --------------------------------------------
      LOOP:  cpu time      0.6416: real time      0.6417

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1116493E-04  (-0.1152221E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3287804 magnetization 

 Broyden mixing:
  rms(total) = 0.36824E-04    rms(broyden)= 0.36822E-04
  rms(prec ) = 0.63195E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1090
  6.6439  2.8881  2.4935  1.7458  1.2126  1.1401  0.9444  0.9444  0.9681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71012016
  -Hartree energ DENC   =      -382.50235325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03771609
  PAW double counting   =       619.94423678     -621.57326524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09512862
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34542640 eV

  energy without entropy =      -19.34542640  energy(sigma->0) =      -19.34542640


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




--------------------------------------- Iteration     29(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1291: real time      0.1292
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1861: real time      0.1861
    MIXING:  cpu time      0.1853: real time      0.1853
    --------------------------------------------
      LOOP:  cpu time      0.6428: real time      0.6430

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4866227E-05  (-0.3594655E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3287830 magnetization 

 Broyden mixing:
  rms(total) = 0.30477E-04    rms(broyden)= 0.30474E-04
  rms(prec ) = 0.42123E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2201
  7.6273  3.1412  2.5138  2.0076  1.9702  1.0728  1.0728  0.9304  0.9304  0.9343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71012016
  -Hartree energ DENC   =      -382.50171352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03767588
  PAW double counting   =       619.94726084     -621.57628166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09574064
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34543127 eV

  energy without entropy =      -19.34543127  energy(sigma->0) =      -19.34543127


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




--------------------------------------- Iteration     29(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0931
    SETDIJ:  cpu time      0.1294: real time      0.1294
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1935: real time      0.1935
    MIXING:  cpu time      0.1856: real time      0.1857
    --------------------------------------------
      LOOP:  cpu time      0.6504: real time      0.6507

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2272338E-05  (-0.1186886E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3287814 magnetization 

 Broyden mixing:
  rms(total) = 0.10983E-04    rms(broyden)= 0.10981E-04
  rms(prec ) = 0.19143E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3239
  8.3722  4.1144  2.6247  2.4800  1.7374  1.3596  1.0462  1.0462  0.9222  0.9222
  0.9380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71012016
  -Hartree energ DENC   =      -382.50194164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03768259
  PAW double counting   =       619.95275411     -621.58178047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09551596
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34543354 eV

  energy without entropy =      -19.34543354  energy(sigma->0) =      -19.34543354


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




--------------------------------------- Iteration     29(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1296: real time      0.1296
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2719: real time      0.2719

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7649217E-06  (-0.2626546E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3287814 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71012016
  -Hartree energ DENC   =      -382.50170239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03766983
  PAW double counting   =       619.95317883     -621.58220331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09574510
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34543430 eV

  energy without entropy =      -19.34543430  energy(sigma->0) =      -19.34543430


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3026       2 -43.3174       3 -43.3146       4 -72.5325
 
 
 
 E-fermi :  -5.0350     XC(G=0):  -0.4075     alpha+bet : -0.0982

 val. band max:       -5.3288764307   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6601985606   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6686778701
 Fermi energy:        -5.0349676007

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7152      2.00000
      2     -11.7599      2.00000
      3     -11.7439      2.00000
      4      -5.3289      2.00000
      5      -0.6602      0.00000
      6       0.4028      0.00000
      7       0.6184      0.00000
      8       0.6215      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
 -2.361  -4.074   0.015  -0.000  -0.000
 -4.074  -6.943   0.029  -0.001  -0.000
  0.015   0.029  -0.301  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.330  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.663  -0.685  -0.626   0.016   0.000
 -0.685   0.150   0.116  -0.004  -0.000
 -0.626   0.116   0.107  -0.002  -0.000
  0.016  -0.004  -0.002   0.036   0.000
  0.000  -0.000  -0.000   0.000   0.013


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


    CHARGE:  cpu time      0.2277: real time      0.2278
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2883: real time      0.2884
    FORCOR:  cpu time      0.1170: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1839: real time      0.1839
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      84.70650    84.34064   -36.33705    -0.03047     0.20178    -0.03669
  Hartree   135.21026   135.15612   112.13541    -0.00418     0.03718    -0.00674
  E(xc)     -30.88521   -30.88668   -31.34378    -0.00012     0.00075    -0.00014
  Local    -283.54103  -283.22740  -173.63726     0.02541    -0.18049     0.03279
  n-local   -23.33495   -23.32867   -25.55263     0.00062     0.00367    -0.00065
  augment     1.18292     1.18440     2.11975     0.00014    -0.00154     0.00029
  Kinetic   116.83343   116.90054   152.44463     0.00528    -0.05903     0.01070
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.30552     0.27254    -0.03733    -0.00332     0.00232    -0.00043
  in kB       0.28328     0.25270    -0.03462    -0.00308     0.00215    -0.00040
  external pressure =        0.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.151E-01 -.722E+02 0.174E+01   -.157E-01 0.801E+02 -.198E+01   0.207E-02 -.770E+01 0.178E+00   -.678E-06 -.207E-06 -.596E-05
   -.626E+02 0.361E+02 0.195E+01   0.695E+02 -.401E+02 -.221E+01   -.669E+01 0.385E+01 0.201E+00   0.103E-04 -.295E-05 -.393E-05
   0.626E+02 0.361E+02 0.191E+01   -.695E+02 -.400E+02 -.216E+01   0.669E+01 0.385E+01 0.196E+00   -.884E-05 -.128E-05 -.448E-05
   -.250E-02 0.262E-01 -.361E+01   -.255E-02 -.132E-02 0.635E+01   -.591E-02 0.339E-01 -.256E+01   -.187E-04 0.121E-03 -.118E-03
 -----------------------------------------------------------------------------------------------
   0.749E-02 -.396E-01 0.198E+01   -.230E-13 0.201E-13 0.000E+00   -.747E-02 0.389E-01 -.198E+01   -.179E-04 0.116E-03 -.132E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99991      6.76336      5.98436         0.001445      0.190647     -0.058568
      6.86486      5.26627      5.98157         0.205609     -0.126753     -0.061314
      5.13509      5.26635      5.98210        -0.196076     -0.122917     -0.060773
      6.00014      5.76428      6.01202        -0.010977      0.059023      0.180655
 -----------------------------------------------------------------------------------
    total drift:                                0.000006     -0.000516     -0.000041


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34543430 eV

  energy  without entropy=      -19.34543430  energy(sigma->0) =      -19.34543430
 d Force = 0.3308866E-03[-0.198E-02, 0.264E-02]  d Energy = 0.3296767E-03 0.121E-05
 d Force =-0.1290529E+01[-0.129E+01,-0.130E+01]  d Ewald  =-0.1290624E+01 0.953E-04
 


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


    POTLOK:  cpu time      0.2495: real time      0.2496


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


 stress matrix after NEB project (eV)
      0.30552     -0.00332     -0.00043
     -0.00332      0.27254      0.00232
     -0.00043      0.00232     -0.03733
  FORCES: max atom, RMS     0.249200    0.221002
  FORCE total and by dimension    0.442004    0.205609
  Stress total and by dimension    0.411156    0.305522
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam      0.134337


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


      MLFF:  cpu time      0.0006: real time      0.0017
    WAVPRE:  cpu time      0.4270: real time      0.4272
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      9.6586: real time      9.6642


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1298: real time      0.1298
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1918: real time      0.1920
    MIXING:  cpu time      0.1697: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time      0.6215: real time      0.6218

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1172353E-03  (-0.1939705E-01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3245660 magnetization 

 Broyden mixing:
  rms(total) = 0.20283E-01    rms(broyden)= 0.20269E-01
  rms(prec ) = 0.23706E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.91182658
  -Hartree energ DENC   =      -381.53449138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98815839
  PAW double counting   =       619.95200527     -621.58102978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.21526753
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34555077 eV

  energy without entropy =      -19.34555077  energy(sigma->0) =      -19.34555077


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1865: real time      0.1865
    MIXING:  cpu time      0.1709: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      0.6182: real time      0.6184

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6866036E-03  (-0.4441224E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3255732 magnetization 

 Broyden mixing:
  rms(total) = 0.95678E-02    rms(broyden)= 0.95640E-02
  rms(prec ) = 0.10797E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4391
  1.4391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.91182658
  -Hartree energ DENC   =      -381.16646099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96699534
  PAW double counting   =       615.76507088     -617.38863011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.56691354
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34486417 eV

  energy without entropy =      -19.34486417  energy(sigma->0) =      -19.34486417


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1881: real time      0.1882
    MIXING:  cpu time      0.1717: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      0.6329: real time      0.6332

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8095604E-04  (-0.1161806E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3263136 magnetization 

 Broyden mixing:
  rms(total) = 0.48574E-02    rms(broyden)= 0.48552E-02
  rms(prec ) = 0.53736E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2482
  1.2482  1.2482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.91182658
  -Hartree energ DENC   =      -380.99602102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95718618
  PAW double counting   =       612.60302747     -614.22392804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.73012205
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34478321 eV

  energy without entropy =      -19.34478321  energy(sigma->0) =      -19.34478321


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1916: real time      0.1917
    MIXING:  cpu time      0.1730: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      0.6256: real time      0.6258

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1451120E-04  (-0.1799965E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3259914 magnetization 

 Broyden mixing:
  rms(total) = 0.25390E-02    rms(broyden)= 0.25389E-02
  rms(prec ) = 0.27089E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5180
  2.4977  1.0282  1.0282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.91182658
  -Hartree energ DENC   =      -381.06679596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96093588
  PAW double counting   =       611.94022275     -613.56156890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.66263673
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34476870 eV

  energy without entropy =      -19.34476870  energy(sigma->0) =      -19.34476870


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




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1930: real time      0.1931
    MIXING:  cpu time      0.1732: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      0.6392: real time      0.6394

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4446090E-05  (-0.2579670E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3260823 magnetization 

 Broyden mixing:
  rms(total) = 0.39486E-03    rms(broyden)= 0.39473E-03
  rms(prec ) = 0.52571E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4223
  2.2963  1.3822  1.0054  1.0054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.91182658
  -Hartree energ DENC   =      -381.04405651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95950425
  PAW double counting   =       610.33806554     -611.95860536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.68475532
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34477315 eV

  energy without entropy =      -19.34477315  energy(sigma->0) =      -19.34477315


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




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1308: real time      0.1310
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1879: real time      0.1879
    MIXING:  cpu time      0.1755: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time      0.6243: real time      0.6246

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2479384E-05  (-0.3035192E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3260553 magnetization 

 Broyden mixing:
  rms(total) = 0.21387E-03    rms(broyden)= 0.21381E-03
  rms(prec ) = 0.28656E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4284
  2.3618  0.9007  0.9007  1.7199  1.2588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.91182658
  -Hartree energ DENC   =      -381.05226236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96000593
  PAW double counting   =       610.39913495     -612.01978432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.67694409
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34477563 eV

  energy without entropy =      -19.34477563  energy(sigma->0) =      -19.34477563


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




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0932
    SETDIJ:  cpu time      0.1308: real time      0.1310
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1917: real time      0.1917
    MIXING:  cpu time      0.1774: real time      0.1775
    --------------------------------------------
      LOOP:  cpu time      0.6420: real time      0.6423

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2706403E-05  (-0.3806063E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3260611 magnetization 

 Broyden mixing:
  rms(total) = 0.86676E-04    rms(broyden)= 0.86662E-04
  rms(prec ) = 0.16816E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5272
  2.4561  2.0432  1.6323  1.1537  0.9391  0.9391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.91182658
  -Hartree energ DENC   =      -381.05153792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95998140
  PAW double counting   =       610.31173980     -611.93235136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.67768450
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34477834 eV

  energy without entropy =      -19.34477834  energy(sigma->0) =      -19.34477834


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




--------------------------------------- Iteration     30(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1868: real time      0.1869
    MIXING:  cpu time      0.1788: real time      0.1789
    --------------------------------------------
      LOOP:  cpu time      0.6264: real time      0.6266

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4241502E-05  (-0.4267519E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3260506 magnetization 

 Broyden mixing:
  rms(total) = 0.59118E-04    rms(broyden)= 0.59090E-04
  rms(prec ) = 0.11046E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5320
  2.7679  2.3422  1.4666  1.3312  0.9471  0.9471  0.9220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.91182658
  -Hartree energ DENC   =      -381.05437923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96015272
  PAW double counting   =       610.29028665     -611.91092064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.67499632
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34478258 eV

  energy without entropy =      -19.34478258  energy(sigma->0) =      -19.34478258


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




--------------------------------------- Iteration     30(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1876: real time      0.1877
    MIXING:  cpu time      0.1801: real time      0.1801
    --------------------------------------------
      LOOP:  cpu time      0.6410: real time      0.6412

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3124939E-05  (-0.1585833E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3260528 magnetization 

 Broyden mixing:
  rms(total) = 0.41318E-04    rms(broyden)= 0.41317E-04
  rms(prec ) = 0.75468E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7179
  3.6517  2.4737  1.7948  1.7948  0.9527  0.9527  1.1380  0.9844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.91182658
  -Hartree energ DENC   =      -381.05397131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96013514
  PAW double counting   =       610.28919611     -611.90982527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.67539462
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34478570 eV

  energy without entropy =      -19.34478570  energy(sigma->0) =      -19.34478570


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




--------------------------------------- Iteration     30(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1309: real time      0.1310
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1916: real time      0.1916
    MIXING:  cpu time      0.1818: real time      0.1818
    --------------------------------------------
      LOOP:  cpu time      0.6346: real time      0.6348

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4499568E-05  (-0.3875316E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3260575 magnetization 

 Broyden mixing:
  rms(total) = 0.27872E-04    rms(broyden)= 0.27865E-04
  rms(prec ) = 0.41411E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8288
  4.8038  2.5821  1.9837  1.9837  0.9585  0.9585  1.0892  1.0892  1.0107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.91182658
  -Hartree energ DENC   =      -381.05254468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96005523
  PAW double counting   =       610.30389408     -611.92451566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.67675343
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34479020 eV

  energy without entropy =      -19.34479020  energy(sigma->0) =      -19.34479020


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




--------------------------------------- Iteration     30(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1885: real time      0.1885
    MIXING:  cpu time      0.1843: real time      0.1844
    --------------------------------------------
      LOOP:  cpu time      0.6585: real time      0.6587

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1529450E-05  (-0.6874464E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3260555 magnetization 

 Broyden mixing:
  rms(total) = 0.14787E-04    rms(broyden)= 0.14784E-04
  rms(prec ) = 0.22783E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9555
  6.0443  2.8371  2.3188  1.6856  1.6856  0.9517  0.9517  1.0586  1.0586  0.9629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.91182658
  -Hartree energ DENC   =      -381.05275679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96006763
  PAW double counting   =       610.30322633     -611.92385223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.67655092
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34479173 eV

  energy without entropy =      -19.34479173  energy(sigma->0) =      -19.34479173


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




--------------------------------------- Iteration     30(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1300: real time      0.1299
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1919: real time      0.1920
    MIXING:  cpu time      0.1864: real time      0.1864
    --------------------------------------------
      LOOP:  cpu time      0.6505: real time      0.6508

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1090412E-05  (-0.3972842E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3260550 magnetization 

 Broyden mixing:
  rms(total) = 0.63829E-05    rms(broyden)= 0.63813E-05
  rms(prec ) = 0.11310E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1382
  7.6251  3.2405  2.5227  2.1763  1.8163  0.9523  0.9523  1.0885  1.0885  0.9498
  1.1081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.91182658
  -Hartree energ DENC   =      -381.05272210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96006797
  PAW double counting   =       610.30014922     -611.92077510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.67658707
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34479282 eV

  energy without entropy =      -19.34479282  energy(sigma->0) =      -19.34479282


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




--------------------------------------- Iteration     30(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2723: real time      0.2725

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5192539E-06  (-0.1392925E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3260550 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.91182658
  -Hartree energ DENC   =      -381.05269185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96006929
  PAW double counting   =       610.29774044     -611.91836574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.67661973
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34479334 eV

  energy without entropy =      -19.34479334  energy(sigma->0) =      -19.34479334


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3012       2 -43.1937       3 -43.2142       4 -72.5386
 
 
 
 E-fermi :  -5.0180     XC(G=0):  -0.4069     alpha+bet : -0.0982

 val. band max:       -5.3152017463   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6757619003   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6394398460
 Fermi energy:        -5.0179927892

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6388      2.00000
      2     -11.7288      2.00000
      3     -11.6555      2.00000
      4      -5.3152      2.00000
      5      -0.6758      0.00000
      6       0.3994      0.00000
      7       0.6146      0.00000
      8       0.6170      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
 -2.361  -4.074   0.015  -0.000   0.000
 -4.074  -6.943   0.029  -0.001   0.000
  0.015   0.029  -0.301  -0.001   0.000
 -0.000  -0.001  -0.001  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.658  -0.685  -0.624   0.016  -0.000
 -0.685   0.150   0.116  -0.004   0.000
 -0.624   0.116   0.107  -0.002   0.000
  0.016  -0.004  -0.002   0.036  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2294: real time      0.2295
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2862: real time      0.2862
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1842: real time      0.1842
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      82.92715    84.35305   -36.36841     0.13564    -0.01097     0.00155
  Hartree   134.68700   134.76420   111.60128     0.00813     0.00435    -0.00088
  E(xc)     -30.80358   -30.80061   -31.26263     0.00029     0.00009    -0.00002
  Local    -281.89015  -282.83420  -172.90603    -0.09144    -0.00202     0.00075
  n-local   -23.06943   -23.12520   -25.39938    -0.00520     0.00177    -0.00034
  augment     1.18580     1.17856     2.11170    -0.00065     0.00009     0.00001
  Kinetic   116.39977   116.27950   152.05155    -0.01182    -0.00536     0.00112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.42984    -0.05109    -0.03831     0.03495    -0.01204     0.00220
  in kB      -0.39854    -0.04737    -0.03552     0.03240    -0.01116     0.00204
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.497E-01 -.720E+02 0.172E+01   0.527E-01 0.799E+02 -.196E+01   -.671E-02 -.768E+01 0.176E+00   0.123E-05 -.129E-04 0.217E-05
   -.617E+02 0.358E+02 0.170E+01   0.678E+02 -.394E+02 -.191E+01   -.643E+01 0.374E+01 0.170E+00   -.166E-04 0.141E-04 0.971E-06
   0.618E+02 0.359E+02 0.170E+01   -.680E+02 -.396E+02 -.192E+01   0.646E+01 0.377E+01 0.171E+00   0.144E-04 0.113E-04 0.114E-05
   -.945E-01 0.522E+00 -.326E+01   0.156E+00 -.865E+00 0.579E+01   0.184E-01 -.981E-01 -.238E+01   0.123E-04 -.204E-04 0.188E-04
 -----------------------------------------------------------------------------------------------
   -.481E-01 0.264E+00 0.187E+01   0.126E-13 -.355E-14 0.000E+00   0.481E-01 -.264E+00 -.187E+01   0.114E-04 -.798E-05 0.231E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00003      6.76872      5.98323        -0.003748      0.142839     -0.056722
      6.87244      5.26124      5.98305        -0.259778      0.168799     -0.042717
      5.12821      5.26158      5.98309         0.183765      0.129261     -0.045384
      5.99931      5.76872      6.01050         0.079761     -0.440899      0.144823
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000389     -0.000184


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34479334 eV

  energy  without entropy=      -19.34479334  energy(sigma->0) =      -19.34479334
 d Force =-0.5793513E-03[-0.622E-02, 0.506E-02]  d Energy =-0.6409635E-03 0.616E-04
 d Force = 0.1798358E+01[ 0.178E+01, 0.181E+01]  d Ewald  = 0.1798294E+01 0.645E-04
 


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


    POTLOK:  cpu time      0.2497: real time      0.2498


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


 stress matrix after NEB project (eV)
     -0.42984      0.03495      0.00220
      0.03495     -0.05109     -0.01204
      0.00220     -0.01204     -0.03831
  FORCES: max atom, RMS     0.470880    0.314524
  FORCE total and by dimension    0.629049    0.440899
  Stress total and by dimension    0.437706    0.429843
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature    183.552821
 OPT: CG step_size     -0.002702


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


      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.4257: real time      0.4258
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      9.6487: real time      9.6536


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1301: real time      0.1302
     EDDAV:  cpu time      0.0368: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1931: real time      0.1932
    MIXING:  cpu time      0.1704: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time      0.6238: real time      0.6240

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1183934E-02  (-0.1131686E-02)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3266848 magnetization 

 Broyden mixing:
  rms(total) = 0.34121E-02    rms(broyden)= 0.34001E-02
  rms(prec ) = 0.39839E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.19309695
  -Hartree energ DENC   =      -381.20538701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96788624
  PAW double counting   =       610.29905356     -611.91967805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81419612
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34597675 eV

  energy without entropy =      -19.34597675  energy(sigma->0) =      -19.34597675


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1294: real time      0.1294
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1914: real time      0.1914
    MIXING:  cpu time      0.1705: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.6334: real time      0.6336

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1400341E-04  (-0.1941067E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3265395 magnetization 

 Broyden mixing:
  rms(total) = 0.19045E-02    rms(broyden)= 0.19034E-02
  rms(prec ) = 0.21678E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4089
  1.4089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.19309695
  -Hartree energ DENC   =      -381.26083187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97107667
  PAW double counting   =       610.89509245     -612.51652734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.76111728
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34596275 eV

  energy without entropy =      -19.34596275  energy(sigma->0) =      -19.34596275


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.0933
    SETDIJ:  cpu time      0.1294: real time      0.1294
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1934: real time      0.1935
    MIXING:  cpu time      0.1711: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      0.6354: real time      0.6362

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.4208569E-05  (-0.3004329E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3264311 magnetization 

 Broyden mixing:
  rms(total) = 0.81825E-03    rms(broyden)= 0.81794E-03
  rms(prec ) = 0.90303E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4053
  1.4053  1.4053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.19309695
  -Hartree energ DENC   =      -381.28679749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97257590
  PAW double counting   =       611.40394185     -613.02578250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.73624093
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34595854 eV

  energy without entropy =      -19.34595854  energy(sigma->0) =      -19.34595854


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1295: real time      0.1295
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2717: real time      0.2718

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1667398E-06  (-0.4941321E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3264311 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.19309695
  -Hartree energ DENC   =      -381.27648513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97203895
  PAW double counting   =       611.56249199     -613.18426602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74608280
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34595838 eV

  energy without entropy =      -19.34595838  energy(sigma->0) =      -19.34595838


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2965       2 -43.2164       3 -43.2319       4 -72.5385
 
 
 
 E-fermi :  -5.0188     XC(G=0):  -0.4062     alpha+bet : -0.0982

 val. band max:       -5.3179677568   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6721214721   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6458462848
 Fermi energy:        -5.0188064976

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6514      2.00000
      2     -11.7291      2.00000
      3     -11.6746      2.00000
      4      -5.3180      2.00000
      5      -0.6721      0.00000
      6       0.4011      0.00000
      7       0.6170      0.00000
      8       0.6205      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
 -2.361  -4.074   0.015  -0.000   0.000
 -4.074  -6.943   0.028  -0.001   0.000
  0.015   0.028  -0.301  -0.001   0.000
 -0.000  -0.001  -0.001  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.658  -0.685  -0.624   0.017  -0.000
 -0.685   0.150   0.116  -0.004   0.000
 -0.624   0.116   0.106  -0.002   0.000
  0.017  -0.004  -0.002   0.036  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2276: real time      0.2278
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2859: real time      0.2860
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1673: real time      0.1673
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      83.24104    84.30299   -36.35097     0.10219    -0.00994     0.00145
  Hartree   134.77096   134.82625   111.68936     0.00596     0.00316    -0.00065
  E(xc)     -30.81609   -30.81389   -31.27503     0.00022     0.00008    -0.00002
  Local    -282.17093  -282.86874  -173.03244    -0.06840    -0.00034     0.00039
  n-local   -23.11321   -23.15523   -25.42323    -0.00395     0.00137    -0.00027
  augment     1.18523     1.17978     2.11291    -0.00049     0.00010     0.00000
  Kinetic   116.46939   116.38268   152.11274    -0.00866    -0.00383     0.00082
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.30002    -0.01257    -0.03305     0.02686    -0.00940     0.00174
  in kB      -0.27818    -0.01166    -0.03065     0.02491    -0.00871     0.00161
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.372E-01 -.720E+02 0.181E+01   0.395E-01 0.798E+02 -.205E+01   -.502E-02 -.767E+01 0.185E+00   -.611E-04 0.789E-03 -.812E-03
   -.618E+02 0.359E+02 0.179E+01   0.681E+02 -.395E+02 -.202E+01   -.647E+01 0.376E+01 0.180E+00   0.109E-02 -.320E-03 -.870E-03
   0.619E+02 0.360E+02 0.180E+01   -.683E+02 -.397E+02 -.203E+01   0.650E+01 0.378E+01 0.181E+00   -.107E-02 -.242E-03 -.854E-03
   -.715E-01 0.388E+00 -.343E+01   0.119E+00 -.651E+00 0.610E+01   0.141E-01 -.747E-01 -.250E+01   -.103E-02 0.558E-02 -.674E-02
 -----------------------------------------------------------------------------------------------
   -.358E-01 0.194E+00 0.196E+01   0.115E-13 0.799E-14 0.888E-15   0.369E-01 -.200E+00 -.196E+01   -.108E-02 0.581E-02 -.927E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00002      6.76806      5.98286        -0.002821      0.128985     -0.058753
      6.87109      5.26208      5.98273        -0.178353      0.116580     -0.047637
      5.12941      5.26234      5.98276         0.120070      0.086185     -0.049786
      5.99948      5.76779      6.01152         0.061104     -0.331750      0.156176
 -----------------------------------------------------------------------------------
    total drift:                                0.000017     -0.000617     -0.000016


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34595838 eV

  energy  without entropy=      -19.34595838  energy(sigma->0) =      -19.34595838
 d Force = 0.1168196E-02[ 0.997E-03, 0.134E-02]  d Energy = 0.1165036E-02 0.316E-05
 d Force =-0.2812704E+00[-0.282E+00,-0.281E+00]  d Ewald  =-0.2812704E+00-0.356E-07
 


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


    POTLOK:  cpu time      0.2498: real time      0.2499


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


 stress matrix after NEB project (eV)
     -0.30002      0.02686      0.00174
      0.02686     -0.01257     -0.00940
      0.00174     -0.00940     -0.03305
  FORCES: max atom, RMS     0.371729    0.239934
  FORCE total and by dimension    0.479867    0.331750
  Stress total and by dimension    0.304778    0.300022
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0014
    WAVPRE:  cpu time      0.4272: real time      0.4274
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0102: real time      0.0103
     LOOP+:  cpu time      3.9087: real time      3.9124


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1295: real time      0.1295
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1916: real time      0.1918
    MIXING:  cpu time      0.1695: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time      0.6210: real time      0.6212

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1363056E-02  (-0.3341044E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3265880 magnetization 

 Broyden mixing:
  rms(total) = 0.88553E-02    rms(broyden)= 0.85991E-02
  rms(prec ) = 0.10245E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20005722
  -Hartree energ DENC   =      -381.27681741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97197758
  PAW double counting   =       611.77939311     -613.40128162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.75117204
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34459549 eV

  energy without entropy =      -19.34459549  energy(sigma->0) =      -19.34459549


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1309: real time      0.1310
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1868: real time      0.1869
    MIXING:  cpu time      0.1722: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      0.6201: real time      0.6204

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5678903E-04  (-0.1843918E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3266267 magnetization 

 Broyden mixing:
  rms(total) = 0.69733E-02    rms(broyden)= 0.69638E-02
  rms(prec ) = 0.81261E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9559
  0.9559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20005722
  -Hartree energ DENC   =      -381.27585700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97195702
  PAW double counting   =       611.80244003     -613.42446722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.75191643
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34453870 eV

  energy without entropy =      -19.34453870  energy(sigma->0) =      -19.34453870


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1886: real time      0.1886
    MIXING:  cpu time      0.1712: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time      0.6330: real time      0.6333

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7335461E-04  (-0.1517883E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3266033 magnetization 

 Broyden mixing:
  rms(total) = 0.31137E-02    rms(broyden)= 0.31132E-02
  rms(prec ) = 0.38039E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5554
  0.9227  2.1881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20005722
  -Hartree energ DENC   =      -381.28402238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97237555
  PAW double counting   =       611.85177120     -613.47396761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74392699
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34446534 eV

  energy without entropy =      -19.34446534  energy(sigma->0) =      -19.34446534


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1872: real time      0.1873
    MIXING:  cpu time      0.1727: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      0.6337: real time      0.6339

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2672349E-04  (-0.1257208E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3265909 magnetization 

 Broyden mixing:
  rms(total) = 0.88392E-03    rms(broyden)= 0.88391E-03
  rms(prec ) = 0.12308E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9404
  0.9373  2.4420  2.4420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20005722
  -Hartree energ DENC   =      -381.28820737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97260167
  PAW double counting   =       611.90758628     -613.52988769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.73983640
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34443862 eV

  energy without entropy =      -19.34443862  energy(sigma->0) =      -19.34443862


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




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1882: real time      0.1882
    MIXING:  cpu time      0.1752: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      0.6368: real time      0.6370

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3484235E-05  (-0.2424987E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3266064 magnetization 

 Broyden mixing:
  rms(total) = 0.56878E-03    rms(broyden)= 0.56836E-03
  rms(prec ) = 0.86961E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6154
  2.6914  1.9930  1.0354  0.7416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20005722
  -Hartree energ DENC   =      -381.28439959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97240703
  PAW double counting   =       611.91565864     -613.53789987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74350624
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34443514 eV

  energy without entropy =      -19.34443514  energy(sigma->0) =      -19.34443514


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




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1310: real time      0.1311
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1870: real time      0.1870
    MIXING:  cpu time      0.1766: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time      0.6368: real time      0.6370

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2156859E-05  (-0.2598137E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3266007 magnetization 

 Broyden mixing:
  rms(total) = 0.32727E-03    rms(broyden)= 0.32727E-03
  rms(prec ) = 0.55057E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5399
  2.5730  1.9893  0.8926  1.1224  1.1224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20005722
  -Hartree energ DENC   =      -381.28627628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97250915
  PAW double counting   =       611.92210747     -613.54437190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74170631
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34443298 eV

  energy without entropy =      -19.34443298  energy(sigma->0) =      -19.34443298


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




--------------------------------------- Iteration     32(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1940: real time      0.1940
    MIXING:  cpu time      0.1776: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time      0.6454: real time      0.6457

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1210099E-04  (-0.1939211E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3265934 magnetization 

 Broyden mixing:
  rms(total) = 0.13021E-03    rms(broyden)= 0.13020E-03
  rms(prec ) = 0.31998E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8378
  3.9409  2.4595  0.8154  1.3378  1.3378  1.1350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20005722
  -Hartree energ DENC   =      -381.28794599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97258910
  PAW double counting   =       611.91032341     -613.53259663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74011987
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34444508 eV

  energy without entropy =      -19.34444508  energy(sigma->0) =      -19.34444508


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




--------------------------------------- Iteration     32(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1882: real time      0.1884
    MIXING:  cpu time      0.1786: real time      0.1787
    --------------------------------------------
      LOOP:  cpu time      0.6283: real time      0.6285

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1930580E-04  (-0.3719696E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3265923 magnetization 

 Broyden mixing:
  rms(total) = 0.75958E-04    rms(broyden)= 0.75956E-04
  rms(prec ) = 0.14075E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9087
  4.5930  2.7245  1.7865  1.2250  1.2250  0.8106  0.9965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20005722
  -Hartree energ DENC   =      -381.28821327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97258851
  PAW double counting   =       611.89826396     -613.52052625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.73988223
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34446438 eV

  energy without entropy =      -19.34446438  energy(sigma->0) =      -19.34446438


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




--------------------------------------- Iteration     32(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      0.0369: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1923: real time      0.1923
    MIXING:  cpu time      0.1806: real time      0.1806
    --------------------------------------------
      LOOP:  cpu time      0.6347: real time      0.6349

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1345690E-04  (-0.1746629E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3265934 magnetization 

 Broyden mixing:
  rms(total) = 0.68321E-04    rms(broyden)= 0.68309E-04
  rms(prec ) = 0.98564E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0773
  6.0614  2.5457  2.5457  1.3841  1.3841  1.0260  0.8072  0.8645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20005722
  -Hartree energ DENC   =      -381.28765864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97254824
  PAW double counting   =       611.90279016     -613.52505473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74040777
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34447784 eV

  energy without entropy =      -19.34447784  energy(sigma->0) =      -19.34447784


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




--------------------------------------- Iteration     32(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1938: real time      0.1938
    MIXING:  cpu time      0.1829: real time      0.1830
    --------------------------------------------
      LOOP:  cpu time      0.6497: real time      0.6500

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7165925E-05  (-0.6213292E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3265926 magnetization 

 Broyden mixing:
  rms(total) = 0.39563E-04    rms(broyden)= 0.39561E-04
  rms(prec ) = 0.60786E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2379
  7.2027  3.3963  2.5803  1.7740  1.2014  1.2014  0.8051  0.9901  0.9901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20005722
  -Hartree energ DENC   =      -381.28759086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97254097
  PAW double counting   =       611.90984513     -613.53211813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74046700
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34448501 eV

  energy without entropy =      -19.34448501  energy(sigma->0) =      -19.34448501


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




--------------------------------------- Iteration     32(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0933
    SETDIJ:  cpu time      0.1309: real time      0.1310
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1926: real time      0.1927
    MIXING:  cpu time      0.1841: real time      0.1841
    --------------------------------------------
      LOOP:  cpu time      0.6498: real time      0.6500

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3676676E-05  (-0.3168567E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3265938 magnetization 

 Broyden mixing:
  rms(total) = 0.29188E-04    rms(broyden)= 0.29183E-04
  rms(prec ) = 0.42117E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3226
  7.7735  3.7256  2.7320  2.3460  1.4009  1.4009  0.8016  1.0240  1.0240  0.9971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20005722
  -Hartree energ DENC   =      -381.28715437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97251629
  PAW double counting   =       611.91125052     -613.53352131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74088471
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34448868 eV

  energy without entropy =      -19.34448868  energy(sigma->0) =      -19.34448868


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




--------------------------------------- Iteration     32(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1871: real time      0.1872
    MIXING:  cpu time      0.1871: real time      0.1871
    --------------------------------------------
      LOOP:  cpu time      0.6471: real time      0.6473

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2057751E-05  (-0.1284183E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3265933 magnetization 

 Broyden mixing:
  rms(total) = 0.72231E-05    rms(broyden)= 0.72129E-05
  rms(prec ) = 0.12334E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3572
  8.5279  4.4350  2.7607  2.5704  1.5830  1.1827  1.1012  1.1012  0.7994  0.9466
  0.9207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20005722
  -Hartree energ DENC   =      -381.28721743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97252076
  PAW double counting   =       611.90802088     -613.53029019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74082966
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34449074 eV

  energy without entropy =      -19.34449074  energy(sigma->0) =      -19.34449074


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




--------------------------------------- Iteration     32(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1307: real time      0.1308
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2738: real time      0.2739

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2839554E-06  (-0.4711769E-09)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3265933 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.20005722
  -Hartree energ DENC   =      -381.28721830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97252083
  PAW double counting   =       611.90784837     -613.53011766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.74082916
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34449103 eV

  energy without entropy =      -19.34449103  energy(sigma->0) =      -19.34449103


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2964       2 -43.2164       3 -43.2318       4 -72.5368
 
 
 
 E-fermi :  -5.0198     XC(G=0):  -0.4069     alpha+bet : -0.0982

 val. band max:       -5.3149536720   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6727177766   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6422358954
 Fermi energy:        -5.0197914275

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6492      2.00000
      2     -11.7301      2.00000
      3     -11.6761      2.00000
      4      -5.3150      2.00000
      5      -0.6727      0.00000
      6       0.3981      0.00000
      7       0.6159      0.00000
      8       0.6183      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
 -2.361  -4.074   0.015  -0.000   0.000
 -4.074  -6.943   0.028  -0.000   0.000
  0.015   0.028  -0.301  -0.000   0.000
 -0.000  -0.000  -0.000  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.657  -0.685  -0.624   0.010  -0.000
 -0.685   0.150   0.116  -0.002   0.000
 -0.624   0.116   0.106  -0.001   0.000
  0.010  -0.002  -0.001   0.036  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2464: real time      0.2464
    FORLOC:  cpu time      0.0279: real time      0.0279
    FORNL :  cpu time      0.0315: real time      0.0315
    STRESS:  cpu time      0.2928: real time      0.2929
    FORCOR:  cpu time      0.1185: real time      0.1186
    FORHAR:  cpu time      0.0349: real time      0.0349
    MIXING:  cpu time      0.1853: real time      0.1853
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      83.30924    84.35486   -36.46408     0.10068     0.00365    -0.00098
  Hartree   134.78241   134.83637   111.66836     0.00587     0.00370    -0.00074
  E(xc)     -30.81631   -30.81419   -31.27603     0.00021     0.00008    -0.00002
  Local    -282.22951  -282.91557  -172.93111    -0.06740    -0.00890     0.00192
  n-local   -23.11760   -23.15908   -25.42923    -0.00389     0.00100    -0.00020
  augment     1.18516     1.17977     2.11428    -0.00049    -0.00002     0.00002
  Kinetic   116.45328   116.36792   152.14360    -0.00856    -0.00512     0.00105
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.29972    -0.01631    -0.04062     0.02641    -0.00561     0.00105
  in kB      -0.27790    -0.01512    -0.03766     0.02449    -0.00520     0.00097
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.366E-01 -.720E+02 0.108E+01   0.388E-01 0.798E+02 -.122E+01   -.493E-02 -.767E+01 0.110E+00   0.946E-06 -.102E-05 -.267E-04
   -.619E+02 0.359E+02 0.108E+01   0.682E+02 -.395E+02 -.121E+01   -.648E+01 0.376E+01 0.108E+00   -.952E-05 0.977E-06 -.251E-04
   0.619E+02 0.360E+02 0.108E+01   -.683E+02 -.397E+02 -.121E+01   0.650E+01 0.378E+01 0.109E+00   0.836E-05 -.783E-06 -.251E-04
   -.719E-01 0.391E+00 -.206E+01   0.119E+00 -.646E+00 0.365E+01   0.136E-01 -.721E-01 -.150E+01   0.967E-05 -.480E-04 -.338E-03
 -----------------------------------------------------------------------------------------------
   -.362E-01 0.196E+00 0.117E+01   -.237E-14 -.677E-14 0.444E-15   0.362E-01 -.196E+00 -.117E+01   0.946E-05 -.488E-04 -.415E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00002      6.76828      5.98579        -0.002757      0.127421     -0.035159
      6.87127      5.26199      5.98558        -0.176256      0.115064     -0.028615
      5.12923      5.26225      5.98562         0.118722      0.085040     -0.029888
      5.99949      5.76775      6.00286         0.060291     -0.327524      0.093662
 -----------------------------------------------------------------------------------
    total drift:                                0.000005     -0.000369      0.000057


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34449103 eV

  energy  without entropy=      -19.34449103  energy(sigma->0) =      -19.34449103
 d Force =-0.1471396E-02[-0.111E-02,-0.183E-02]  d Energy =-0.1467350E-02-0.405E-05
 d Force =-0.6959084E-02[ 0.717E-02,-0.211E-01]  d Ewald  =-0.6960265E-02 0.118E-05
 


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


    POTLOK:  cpu time      0.2587: real time      0.2588


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


 stress matrix after NEB project (eV)
     -0.29972      0.02641      0.00105
      0.02641     -0.01631     -0.00561
      0.00105     -0.00561     -0.04062
  FORCES: max atom, RMS     0.345947    0.226110
  FORCE total and by dimension    0.452221    0.327524
  Stress total and by dimension    0.305303    0.299723
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4225: real time      0.4226
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      9.7072: real time      9.7122


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0931
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1883: real time      0.1883
    MIXING:  cpu time      0.1704: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.6189: real time      0.6192

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6864675E-02  (-0.6063832E-01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3271493 magnetization 

 Broyden mixing:
  rms(total) = 0.15530E-01    rms(broyden)= 0.15363E-01
  rms(prec ) = 0.17724E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42556822
  -Hartree energ DENC   =      -381.40199556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97865416
  PAW double counting   =       611.90710877     -613.52937771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85083163
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33762607 eV

  energy without entropy =      -19.33762607  energy(sigma->0) =      -19.33762607


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1299: real time      0.1300
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1937: real time      0.1938
    MIXING:  cpu time      0.1705: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.6494: real time      0.6496

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1200952E-03  (-0.6981875E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3269191 magnetization 

 Broyden mixing:
  rms(total) = 0.11155E-01    rms(broyden)= 0.11148E-01
  rms(prec ) = 0.12934E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3151
  1.3151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42556822
  -Hartree energ DENC   =      -381.44821479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98138717
  PAW double counting   =       612.66552406     -614.28857327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80668523
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33774616 eV

  energy without entropy =      -19.33774616  energy(sigma->0) =      -19.33774616


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1888: real time      0.1889
    MIXING:  cpu time      0.1712: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      0.6202: real time      0.6204

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2470584E-03  (-0.6432752E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268331 magnetization 

 Broyden mixing:
  rms(total) = 0.39381E-02    rms(broyden)= 0.39373E-02
  rms(prec ) = 0.44863E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5328
  1.1135  1.9522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42556822
  -Hartree energ DENC   =      -381.46640140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98246585
  PAW double counting   =       612.95895488     -614.58219623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78913810
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33749910 eV

  energy without entropy =      -19.33749910  energy(sigma->0) =      -19.33749910


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1298: real time      0.1299
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1868: real time      0.1868
    MIXING:  cpu time      0.1734: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      0.6325: real time      0.6327

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6471291E-05  (-0.1995673E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268540 magnetization 

 Broyden mixing:
  rms(total) = 0.12429E-02    rms(broyden)= 0.12425E-02
  rms(prec ) = 0.15834E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5394
  2.3228  1.1477  1.1477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42556822
  -Hartree energ DENC   =      -381.46153693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98225149
  PAW double counting   =       613.05414893     -614.67731034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79386168
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33749263 eV

  energy without entropy =      -19.33749263  energy(sigma->0) =      -19.33749263


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




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1298: real time      0.1298
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2719: real time      0.2721

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9857186E-06  (-0.9480311E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268540 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42556822
  -Hartree energ DENC   =      -381.46034747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98218459
  PAW double counting   =       613.08740007     -614.71056799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79497871
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33749362 eV

  energy without entropy =      -19.33749362  energy(sigma->0) =      -19.33749362


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.4346       2 -43.1467       3 -43.2004       4 -72.5375
 
 
 
 E-fermi :  -5.0185     XC(G=0):  -0.4080     alpha+bet : -0.0982

 val. band max:       -5.3191314642   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6682074898   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6509239744
 Fermi energy:        -5.0184835941

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6616      2.00000
      2     -11.8069      2.00000
      3     -11.6099      2.00000
      4      -5.3191      2.00000
      5      -0.6682      0.00000
      6       0.3880      0.00000
      7       0.6204      0.00000
      8       0.6246      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
 -2.362  -4.076   0.015  -0.000   0.000
 -4.076  -6.947   0.029  -0.001   0.000
  0.015   0.029  -0.299  -0.001   0.000
 -0.000  -0.001  -0.001  -0.329  -0.000
  0.000   0.000   0.000  -0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.702  -0.688  -0.648   0.015  -0.001
 -0.688   0.151   0.119  -0.003   0.000
 -0.648   0.119   0.114  -0.002   0.000
  0.015  -0.003  -0.002   0.038   0.000
 -0.001   0.000   0.000   0.000   0.014


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


    CHARGE:  cpu time      0.2246: real time      0.2246
    FORLOC:  cpu time      0.0261: real time      0.0261
    FORNL :  cpu time      0.0315: real time      0.0316
    STRESS:  cpu time      0.2872: real time      0.2872
    FORCOR:  cpu time      0.1170: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1692: real time      0.1692
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      81.94531    85.83054   -36.35032     0.37555     0.39251    -0.06881
  Hartree   134.73520   134.97023   111.75373     0.02396     0.09168    -0.01664
  E(xc)     -30.83037   -30.82181   -31.28572     0.00085     0.00190    -0.00035
  Local    -281.33252  -283.94493  -173.12212    -0.25658    -0.38770     0.06884
  n-local   -23.09107   -23.23668   -25.44365    -0.01405     0.01251    -0.00247
  augment     1.19228     1.17239     2.11423    -0.00177    -0.00311     0.00059
  Kinetic   116.66697   116.31832   152.16213    -0.03453    -0.14031     0.02550
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.58061     0.42165    -0.03812     0.09343    -0.03252     0.00666
  in kB      -0.53833     0.39095    -0.03534     0.08663    -0.03015     0.00617
  external pressure =       -0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.142E+00 -.729E+02 0.158E+01   0.152E+00 0.816E+02 -.182E+01   -.196E-01 -.797E+01 0.165E+00   -.126E-03 -.922E-03 -.141E-02
   -.612E+02 0.360E+02 0.194E+01   0.671E+02 -.394E+02 -.216E+01   -.631E+01 0.373E+01 0.193E+00   0.746E-03 0.120E-03 -.156E-02
   0.615E+02 0.363E+02 0.187E+01   -.677E+02 -.399E+02 -.210E+01   0.641E+01 0.381E+01 0.188E+00   -.575E-03 0.381E-03 -.148E-02
   -.236E+00 0.133E+01 -.344E+01   0.397E+00 -.228E+01 0.608E+01   0.509E-01 -.265E+00 -.249E+01   -.265E-02 0.153E-01 -.545E-03
 -----------------------------------------------------------------------------------------------
   -.124E+00 0.685E+00 0.195E+01   -.183E-13 0.000E+00 0.000E+00   0.127E+00 -.701E+00 -.194E+01   -.261E-02 0.149E-01 -.500E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00015      6.76318      5.98665        -0.009697      0.716814     -0.075146
      6.87234      5.26073      5.98037        -0.407298      0.290988     -0.036389
      5.12937      5.26157      5.98158         0.207737      0.187180     -0.044564
      5.99814      5.77479      6.01153         0.209258     -1.194982      0.156100
 -----------------------------------------------------------------------------------
    total drift:                                0.000226     -0.001335     -0.000247


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.33749362 eV

  energy  without entropy=      -19.33749362  energy(sigma->0) =      -19.33749362
 d Force =-0.6980447E-02[-0.116E-01,-0.236E-02]  d Energy =-0.6997408E-02 0.170E-04
 d Force =-0.2256278E+00[-0.222E+00,-0.229E+00]  d Ewald  =-0.2255110E+00-0.117E-03
 


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


    POTLOK:  cpu time      0.2508: real time      0.2509


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


 stress matrix after NEB project (eV)
     -0.58061      0.09343      0.00666
      0.09343      0.42165     -0.03252
      0.00666     -0.03252     -0.03812
  FORCES: max atom, RMS     1.223167    0.766121
  FORCE total and by dimension    1.532243    1.194982
  Stress total and by dimension    0.732127    0.580605
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam     12.425734


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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.4214: real time      0.4215
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      4.5331: real time      4.5365


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0931
    SETDIJ:  cpu time      0.1300: real time      0.1301
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1884: real time      0.1884
    MIXING:  cpu time      0.1702: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      0.6184: real time      0.6188

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6658883E-02  (-0.2498865E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3248717 magnetization 

 Broyden mixing:
  rms(total) = 0.14702E-01    rms(broyden)= 0.14676E-01
  rms(prec ) = 0.16665E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.63561434
  -Hartree energ DENC   =      -381.04033207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96048537
  PAW double counting   =       613.06421834     -614.68739015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.40999501
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34415152 eV

  energy without entropy =      -19.34415152  energy(sigma->0) =      -19.34415152


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0615: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1940: real time      0.1941
    MIXING:  cpu time      0.1707: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      0.6507: real time      0.6510

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4096032E-04  (-0.4712427E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3254666 magnetization 

 Broyden mixing:
  rms(total) = 0.88846E-02    rms(broyden)= 0.88817E-02
  rms(prec ) = 0.10079E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2377
  1.2377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.63561434
  -Hartree energ DENC   =      -380.87847888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95126548
  PAW double counting   =       610.69085285     -612.31139565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.56529829
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34419248 eV

  energy without entropy =      -19.34419248  energy(sigma->0) =      -19.34419248


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1319: real time      0.1319
     EDDAV:  cpu time      0.0617: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1866: real time      0.1866
    MIXING:  cpu time      0.1719: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time      0.6457: real time      0.6458

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1103414E-03  (-0.3363312E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3257167 magnetization 

 Broyden mixing:
  rms(total) = 0.36946E-02    rms(broyden)= 0.36938E-02
  rms(prec ) = 0.40619E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5097
  1.1608  1.8586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.63561434
  -Hartree energ DENC   =      -380.82302096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94792673
  PAW double counting   =       609.64891115     -611.26852145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.61823962
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34408213 eV

  energy without entropy =      -19.34408213  energy(sigma->0) =      -19.34408213


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1316: real time      0.1317
     EDDAV:  cpu time      0.0615: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1917: real time      0.1917
    MIXING:  cpu time      0.1734: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      0.6516: real time      0.6519

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1504092E-04  (-0.9425875E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256371 magnetization 

 Broyden mixing:
  rms(total) = 0.10301E-02    rms(broyden)= 0.10300E-02
  rms(prec ) = 0.11024E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5492
  2.3784  1.1345  1.1345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.63561434
  -Hartree energ DENC   =      -380.83253958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94829039
  PAW double counting   =       609.21150846     -610.83109083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.60912764
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34409718 eV

  energy without entropy =      -19.34409718  energy(sigma->0) =      -19.34409718


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




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1943: real time      0.1943
    MIXING:  cpu time      0.1739: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time      0.6422: real time      0.6424

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1169443E-04  (-0.8104745E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256554 magnetization 

 Broyden mixing:
  rms(total) = 0.46560E-03    rms(broyden)= 0.46553E-03
  rms(prec ) = 0.53690E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4129
  2.3707  1.2582  1.2582  0.7644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.63561434
  -Hartree energ DENC   =      -380.82968718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94809773
  PAW double counting   =       608.85414048     -610.47353340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.61198852
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34410887 eV

  energy without entropy =      -19.34410887  energy(sigma->0) =      -19.34410887


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




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1888: real time      0.1889
    MIXING:  cpu time      0.1751: real time      0.1751
    --------------------------------------------
      LOOP:  cpu time      0.6257: real time      0.6259

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3405267E-05  (-0.5965905E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256576 magnetization 

 Broyden mixing:
  rms(total) = 0.28007E-03    rms(broyden)= 0.28006E-03
  rms(prec ) = 0.32732E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5426
  2.6220  0.9831  0.9831  1.5625  1.5625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.63561434
  -Hartree energ DENC   =      -380.82906514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94806864
  PAW double counting   =       608.83601864     -610.45539406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.61260236
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34411227 eV

  energy without entropy =      -19.34411227  energy(sigma->0) =      -19.34411227


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




--------------------------------------- Iteration     34(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1919: real time      0.1920
    MIXING:  cpu time      0.1771: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time      0.6428: real time      0.6430

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5121530E-05  (-0.6550794E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256533 magnetization 

 Broyden mixing:
  rms(total) = 0.56659E-04    rms(broyden)= 0.56631E-04
  rms(prec ) = 0.10921E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4839
  2.5221  1.7630  1.4696  1.2074  0.9706  0.9706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.63561434
  -Hartree energ DENC   =      -380.83002487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94812357
  PAW double counting   =       608.81176984     -610.43114339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.61170457
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34411740 eV

  energy without entropy =      -19.34411740  energy(sigma->0) =      -19.34411740


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




--------------------------------------- Iteration     34(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1936: real time      0.1936
    MIXING:  cpu time      0.1786: real time      0.1787
    --------------------------------------------
      LOOP:  cpu time      0.6455: real time      0.6458

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2662968E-05  (-0.1461872E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256508 magnetization 

 Broyden mixing:
  rms(total) = 0.38913E-04    rms(broyden)= 0.38905E-04
  rms(prec ) = 0.83738E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5408
  2.6517  2.2191  1.3998  1.3998  0.9505  1.0823  1.0823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.63561434
  -Hartree energ DENC   =      -380.83061733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94815660
  PAW double counting   =       608.82432970     -610.44371578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.61113526
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34412006 eV

  energy without entropy =      -19.34412006  energy(sigma->0) =      -19.34412006


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




--------------------------------------- Iteration     34(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1920: real time      0.1921
    MIXING:  cpu time      0.1804: real time      0.1804
    --------------------------------------------
      LOOP:  cpu time      0.6459: real time      0.6461

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4493354E-05  (-0.3107487E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256525 magnetization 

 Broyden mixing:
  rms(total) = 0.31761E-04    rms(broyden)= 0.31760E-04
  rms(prec ) = 0.52950E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7012
  3.5845  2.4719  1.7075  1.7075  1.0127  1.0127  0.9739  1.1386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.63561434
  -Hartree energ DENC   =      -380.83020068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94813600
  PAW double counting   =       608.83608416     -610.45547315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.61153289
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34412455 eV

  energy without entropy =      -19.34412455  energy(sigma->0) =      -19.34412455


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




--------------------------------------- Iteration     34(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0931
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1941: real time      0.1943
    MIXING:  cpu time      0.1821: real time      0.1821
    --------------------------------------------
      LOOP:  cpu time      0.6498: real time      0.6500

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2542443E-05  (-0.1938373E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256522 magnetization 

 Broyden mixing:
  rms(total) = 0.26268E-04    rms(broyden)= 0.26267E-04
  rms(prec ) = 0.34944E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8893
  4.9061  2.5897  2.2855  1.5628  1.5628  1.0717  1.0717  0.9767  0.9767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.63561434
  -Hartree energ DENC   =      -380.83017230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94813559
  PAW double counting   =       608.83999159     -610.45938352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.61156047
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34412710 eV

  energy without entropy =      -19.34412710  energy(sigma->0) =      -19.34412710


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




--------------------------------------- Iteration     34(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1313: real time      0.1315
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1877: real time      0.1878
    MIXING:  cpu time      0.1853: real time      0.1853
    --------------------------------------------
      LOOP:  cpu time      0.6594: real time      0.6597

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1337869E-05  (-0.6389152E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256516 magnetization 

 Broyden mixing:
  rms(total) = 0.16603E-04    rms(broyden)= 0.16602E-04
  rms(prec ) = 0.20163E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9654
  6.0816  2.7719  2.3869  1.7110  1.7110  1.0245  1.0245  1.0060  0.9681  0.9681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.63561434
  -Hartree energ DENC   =      -380.83012074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94813319
  PAW double counting   =       608.82901942     -610.44840572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.61161660
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34412843 eV

  energy without entropy =      -19.34412843  energy(sigma->0) =      -19.34412843


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




--------------------------------------- Iteration     34(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2728: real time      0.2729

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3489446E-06  (-0.7775505E-09)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256516 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.63561434
  -Hartree energ DENC   =      -380.83010321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94813310
  PAW double counting   =       608.82703022     -610.44641580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.61163510
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34412878 eV

  energy without entropy =      -19.34412878  energy(sigma->0) =      -19.34412878


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2864       2 -43.1844       3 -43.2041       4 -72.5395
 
 
 
 E-fermi :  -5.0146     XC(G=0):  -0.4059     alpha+bet : -0.0982

 val. band max:       -5.3127481860   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6782494993   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6344986867
 Fermi energy:        -5.0146285394

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6268      2.00000
      2     -11.7182      2.00000
      3     -11.6481      2.00000
      4      -5.3127      2.00000
      5      -0.6782      0.00000
      6       0.4001      0.00000
      7       0.6153      0.00000
      8       0.6172      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
 -2.361  -4.074   0.015  -0.000   0.000
 -4.074  -6.943   0.028  -0.001   0.000
  0.015   0.028  -0.301  -0.001   0.000
 -0.000  -0.001  -0.001  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.652  -0.684  -0.621   0.015  -0.000
 -0.684   0.150   0.116  -0.003   0.000
 -0.621   0.116   0.106  -0.002   0.000
  0.015  -0.003  -0.002   0.036  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2304: real time      0.2305
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2866: real time      0.2867
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1816: real time      0.1816
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      82.83080    84.19167   -36.38689     0.13128    -0.00681     0.00087
  Hartree   134.61933   134.69393   111.51661     0.00800     0.00448    -0.00090
  E(xc)     -30.79059   -30.78772   -31.25020     0.00029     0.00009    -0.00002
  Local    -281.75889  -282.66289  -172.78103    -0.08887    -0.00453     0.00118
  n-local   -23.03518   -23.08828   -25.37657    -0.00501     0.00165    -0.00032
  augment     1.18534     1.17852     2.11066    -0.00062     0.00006     0.00001
  Kinetic   116.31484   116.19886   151.99507    -0.01160    -0.00572     0.00118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.50074    -0.14231    -0.03875     0.03346    -0.01077     0.00199
  in kB      -0.46427    -0.13195    -0.03592     0.03103    -0.00998     0.00185
  external pressure =       -0.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.483E-01 -.719E+02 0.162E+01   0.511E-01 0.796E+02 -.184E+01   -.650E-02 -.764E+01 0.165E+00   -.998E-06 -.295E-04 -.231E-05
   -.616E+02 0.358E+02 0.160E+01   0.677E+02 -.393E+02 -.180E+01   -.641E+01 0.373E+01 0.160E+00   -.711E-05 0.138E-04 -.728E-05
   0.617E+02 0.359E+02 0.160E+01   -.679E+02 -.395E+02 -.181E+01   0.644E+01 0.376E+01 0.161E+00   0.786E-05 0.147E-04 -.637E-05
   -.907E-01 0.495E+00 -.306E+01   0.150E+00 -.820E+00 0.544E+01   0.178E-01 -.936E-01 -.225E+01   -.600E-05 0.866E-04 -.265E-05
 -----------------------------------------------------------------------------------------------
   -.463E-01 0.251E+00 0.176E+01   0.141E-13 0.155E-14 0.000E+00   0.464E-01 -.251E+00 -.176E+01   -.625E-05 0.857E-04 -.186E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00004      6.77004      5.98363        -0.003701      0.074682     -0.051987
      6.87342      5.26067      5.98343        -0.298547      0.190488     -0.039465
      5.12721      5.26100      5.98347         0.225602      0.152664     -0.041884
      5.99933      5.76856      6.00933         0.076645     -0.417834      0.133336
 -----------------------------------------------------------------------------------
    total drift:                                0.000014     -0.000424     -0.000168


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34412878 eV

  energy  without entropy=      -19.34412878  energy(sigma->0) =      -19.34412878
 d Force = 0.6628168E-02[ 0.196E-02, 0.113E-01]  d Energy = 0.6635164E-02-0.700E-05
 d Force = 0.7900434E+00[ 0.781E+00, 0.800E+00]  d Ewald  = 0.7899539E+00 0.895E-04
 


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


    POTLOK:  cpu time      0.2508: real time      0.2509


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


 stress matrix after NEB project (eV)
     -0.50074      0.03346      0.00199
      0.03346     -0.14231     -0.01077
      0.00199     -0.01077     -0.03875
  FORCES: max atom, RMS     0.445240    0.319946
  FORCE total and by dimension    0.639893    0.417834
  Stress total and by dimension    0.524376    0.500735
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature     46.550716
 OPT: CG step_size     -0.009627


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


      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.4257: real time      0.4259
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      9.1124: real time      9.1171


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0933
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1947: real time      0.1948
    MIXING:  cpu time      0.1695: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time      0.6247: real time      0.6250

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3073053E-02  (-0.1196758E-01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3280732 magnetization 

 Broyden mixing:
  rms(total) = 0.11929E-01    rms(broyden)= 0.11878E-01
  rms(prec ) = 0.14108E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70988681
  -Hartree energ DENC   =      -381.41161736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97795068
  PAW double counting   =       608.83142633     -610.45081417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.13728145
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34720149 eV

  energy without entropy =      -19.34720149  energy(sigma->0) =      -19.34720149


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0932
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1885: real time      0.1887
    MIXING:  cpu time      0.1708: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      0.6205: real time      0.6207

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2660876E-03  (-0.1699748E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274952 magnetization 

 Broyden mixing:
  rms(total) = 0.60950E-02    rms(broyden)= 0.60906E-02
  rms(prec ) = 0.69098E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4539
  1.4539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70988681
  -Hartree energ DENC   =      -381.63034255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99052689
  PAW double counting   =       611.01259191     -612.63510640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92773974
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34693540 eV

  energy without entropy =      -19.34693540  energy(sigma->0) =      -19.34693540


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1314: real time      0.1315
     EDDAV:  cpu time      0.0487: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1870: real time      0.1870
    MIXING:  cpu time      0.1724: real time      0.1724
    --------------------------------------------
      LOOP:  cpu time      0.6331: real time      0.6334

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2795390E-04  (-0.4431482E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3270619 magnetization 

 Broyden mixing:
  rms(total) = 0.31328E-02    rms(broyden)= 0.31317E-02
  rms(prec ) = 0.34905E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3102
  1.3102  1.3102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70988681
  -Hartree energ DENC   =      -381.73105646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99633937
  PAW double counting   =       613.03674322     -614.66078981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83127825
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34690744 eV

  energy without entropy =      -19.34690744  energy(sigma->0) =      -19.34690744


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




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1890: real time      0.1890
    MIXING:  cpu time      0.1731: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time      0.6354: real time      0.6357

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9038432E-05  (-0.8500568E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272856 magnetization 

 Broyden mixing:
  rms(total) = 0.16229E-02    rms(broyden)= 0.16227E-02
  rms(prec ) = 0.18319E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5361
  2.5397  1.0343  1.0343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70988681
  -Hartree energ DENC   =      -381.68215350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99373782
  PAW double counting   =       613.50913913     -615.13285676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87789958
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34689841 eV

  energy without entropy =      -19.34689841  energy(sigma->0) =      -19.34689841


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




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1314: real time      0.1314
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1872: real time      0.1873
    MIXING:  cpu time      0.1740: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time      0.6349: real time      0.6351

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2342597E-05  (-0.1944483E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3271948 magnetization 

 Broyden mixing:
  rms(total) = 0.33670E-03    rms(broyden)= 0.33657E-03
  rms(prec ) = 0.49689E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4127
  2.3341  1.2482  1.0342  1.0342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70988681
  -Hartree energ DENC   =      -381.70396881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99504413
  PAW double counting   =       614.55427576     -616.17853796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85684367
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34689606 eV

  energy without entropy =      -19.34689606  energy(sigma->0) =      -19.34689606


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




--------------------------------------- Iteration     35(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1885: real time      0.1885
    MIXING:  cpu time      0.1752: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      0.6372: real time      0.6375

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1686098E-05  (-0.1482908E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272179 magnetization 

 Broyden mixing:
  rms(total) = 0.17131E-03    rms(broyden)= 0.17128E-03
  rms(prec ) = 0.30869E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4489
  2.3250  2.0552  1.0413  0.9114  0.9114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70988681
  -Hartree energ DENC   =      -381.69781296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99466954
  PAW double counting   =       614.49266330     -616.11684659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86270553
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34689775 eV

  energy without entropy =      -19.34689775  energy(sigma->0) =      -19.34689775


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




--------------------------------------- Iteration     35(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1315: real time      0.1317
     EDDAV:  cpu time      0.0485: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1919: real time      0.1919
    MIXING:  cpu time      0.1769: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time      0.6421: real time      0.6429

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2672044E-05  (-0.3003255E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272186 magnetization 

 Broyden mixing:
  rms(total) = 0.66781E-04    rms(broyden)= 0.66776E-04
  rms(prec ) = 0.19032E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5608
  2.5801  2.2359  1.5716  0.9171  0.9171  1.1430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70988681
  -Hartree energ DENC   =      -381.69687213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99459980
  PAW double counting   =       614.55671198     -616.18091102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86356353
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34690042 eV

  energy without entropy =      -19.34690042  energy(sigma->0) =      -19.34690042


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




--------------------------------------- Iteration     35(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1314: real time      0.1314
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1866: real time      0.1867
    MIXING:  cpu time      0.1784: real time      0.1785
    --------------------------------------------
      LOOP:  cpu time      0.6267: real time      0.6270

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6749598E-05  (-0.7310741E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272265 magnetization 

 Broyden mixing:
  rms(total) = 0.84431E-04    rms(broyden)= 0.84422E-04
  rms(prec ) = 0.13344E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6662
  3.5005  2.4584  1.4100  1.4100  0.9616  0.9615  0.9615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70988681
  -Hartree energ DENC   =      -381.69460724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99446663
  PAW double counting   =       614.56598755     -616.19017287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86571573
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34690717 eV

  energy without entropy =      -19.34690717  energy(sigma->0) =      -19.34690717


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




--------------------------------------- Iteration     35(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1317: real time      0.1317
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1885: real time      0.1886
    MIXING:  cpu time      0.1804: real time      0.1805
    --------------------------------------------
      LOOP:  cpu time      0.6430: real time      0.6432

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4909758E-05  (-0.4830383E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272194 magnetization 

 Broyden mixing:
  rms(total) = 0.31504E-04    rms(broyden)= 0.31494E-04
  rms(prec ) = 0.64080E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8596
  4.7792  2.5026  2.0913  1.5570  1.1432  0.9479  0.9479  0.9079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70988681
  -Hartree energ DENC   =      -381.69610191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99454363
  PAW double counting   =       614.55400207     -616.17820153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86428883
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34691208 eV

  energy without entropy =      -19.34691208  energy(sigma->0) =      -19.34691208


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




--------------------------------------- Iteration     35(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1326: real time      0.1326
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1876: real time      0.1877
    MIXING:  cpu time      0.1832: real time      0.1832
    --------------------------------------------
      LOOP:  cpu time      0.6458: real time      0.6460

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4583825E-05  (-0.4133588E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272164 magnetization 

 Broyden mixing:
  rms(total) = 0.32345E-04    rms(broyden)= 0.32340E-04
  rms(prec ) = 0.48007E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0811
  6.4917  2.8564  2.3768  1.8518  1.1494  1.1494  0.9511  0.9511  0.9526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70988681
  -Hartree energ DENC   =      -381.69692737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99459127
  PAW double counting   =       614.54724809     -616.17145208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86351105
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34691667 eV

  energy without entropy =      -19.34691667  energy(sigma->0) =      -19.34691667


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




--------------------------------------- Iteration     35(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1315: real time      0.1316
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1886: real time      0.1886
    MIXING:  cpu time      0.1852: real time      0.1853
    --------------------------------------------
      LOOP:  cpu time      0.6476: real time      0.6478

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2360666E-05  (-0.1762846E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272204 magnetization 

 Broyden mixing:
  rms(total) = 0.16519E-04    rms(broyden)= 0.16511E-04
  rms(prec ) = 0.24214E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2392
  7.5801  3.4876  2.5768  1.9076  1.9076  1.0340  1.0340  0.9489  0.9489  0.9666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70988681
  -Hartree energ DENC   =      -381.69608607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99454272
  PAW double counting   =       614.54753048     -616.17172344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86431721
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34691903 eV

  energy without entropy =      -19.34691903  energy(sigma->0) =      -19.34691903


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




--------------------------------------- Iteration     35(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1924: real time      0.1925
    MIXING:  cpu time      0.1867: real time      0.1867
    --------------------------------------------
      LOOP:  cpu time      0.6517: real time      0.6520

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1075089E-05  (-0.5686283E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272191 magnetization 

 Broyden mixing:
  rms(total) = 0.50217E-05    rms(broyden)= 0.50202E-05
  rms(prec ) = 0.94598E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2982
  8.3580  3.9011  2.6446  2.4156  1.8144  1.2480  0.9660  0.9660  0.9748  0.9748
  1.0164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70988681
  -Hartree energ DENC   =      -381.69633007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99455205
  PAW double counting   =       614.55163632     -616.17583271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86408017
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34692010 eV

  energy without entropy =      -19.34692010  energy(sigma->0) =      -19.34692010


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




--------------------------------------- Iteration     35(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2723: real time      0.2725

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3705057E-06  (-0.9885710E-09)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272191 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70988681
  -Hartree energ DENC   =      -381.69635054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99455217
  PAW double counting   =       614.54932790     -616.17352446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86406002
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34692047 eV

  energy without entropy =      -19.34692047  energy(sigma->0) =      -19.34692047


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3060       2 -43.2449       3 -43.2567       4 -72.5360
 
 
 
 E-fermi :  -5.0256     XC(G=0):  -0.4065     alpha+bet : -0.0982

 val. band max:       -5.3222619809   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6688257066   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6534362743
 Fermi energy:        -5.0255942583

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6734      2.00000
      2     -11.7384      2.00000
      3     -11.6979      2.00000
      4      -5.3223      2.00000
      5      -0.6688      0.00000
      6       0.4024      0.00000
      7       0.6164      0.00000
      8       0.6192      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
 -2.361  -4.074   0.015  -0.000   0.000
 -4.074  -6.943   0.029  -0.001   0.000
  0.015   0.029  -0.301  -0.001   0.000
 -0.000  -0.001  -0.001  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.662  -0.685  -0.626   0.018  -0.000
 -0.685   0.150   0.116  -0.004   0.000
 -0.626   0.116   0.107  -0.002   0.000
  0.018  -0.004  -0.002   0.036  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2303: real time      0.2304
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2864: real time      0.2865
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1838: real time      0.1839
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      83.62057    84.40333   -36.31404     0.07504    -0.01195     0.00183
  Hartree   134.90592   134.94406   111.84617     0.00419     0.00191    -0.00042
  E(xc)     -30.84021   -30.83869   -31.29853     0.00015     0.00004    -0.00001
  Local    -282.54545  -283.05338  -173.26800    -0.04971     0.00302    -0.00023
  n-local   -23.18429   -23.21586   -25.46520    -0.00294     0.00107    -0.00021
  augment     1.18500     1.18080     2.11469    -0.00038     0.00012    -0.00000
  Kinetic   116.60956   116.54811   152.21441    -0.00615    -0.00202     0.00049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11530     0.10198    -0.03690     0.02021    -0.00780     0.00145
  in kB      -0.10690     0.09456    -0.03422     0.01874    -0.00723     0.00134
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.270E-01 -.721E+02 0.199E+01   0.287E-01 0.800E+02 -.226E+01   -.365E-02 -.769E+01 0.204E+00   0.923E-07 -.201E-04 -.974E-07
   -.621E+02 0.360E+02 0.197E+01   0.685E+02 -.397E+02 -.223E+01   -.654E+01 0.379E+01 0.199E+00   -.141E-04 0.699E-05 0.321E-06
   0.621E+02 0.360E+02 0.197E+01   -.687E+02 -.398E+02 -.223E+01   0.656E+01 0.381E+01 0.200E+00   0.150E-04 0.737E-05 0.252E-06
   -.551E-01 0.298E+00 -.380E+01   0.910E-01 -.494E+00 0.672E+01   0.102E-01 -.545E-01 -.274E+01   -.385E-05 0.261E-04 -.252E-04
 -----------------------------------------------------------------------------------------------
   -.275E-01 0.149E+00 0.214E+01   0.164E-14 -.816E-14 0.178E-14   0.275E-01 -.150E+00 -.214E+01   -.285E-05 0.204E-04 -.247E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00001      6.76623      5.98214        -0.001997      0.179842     -0.064825
      6.86893      5.26338      5.98209        -0.063872      0.046463     -0.055668
      5.13145      5.26358      5.98210         0.019859      0.023362     -0.057436
      5.99962      5.76708      6.01355         0.046010     -0.249667      0.177929
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000470     -0.000149


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34692047 eV

  energy  without entropy=      -19.34692047  energy(sigma->0) =      -19.34692047
 d Force = 0.2784709E-02[ 0.125E-02, 0.431E-02]  d Energy = 0.2791689E-02-0.698E-05
 d Force =-0.1074262E+01[-0.108E+01,-0.107E+01]  d Ewald  =-0.1074272E+01 0.100E-04
 


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


    POTLOK:  cpu time      0.2503: real time      0.2503


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


 stress matrix after NEB project (eV)
     -0.11530      0.02021      0.00145
      0.02021      0.10198     -0.00780
      0.00145     -0.00780     -0.03690
  FORCES: max atom, RMS     0.310015    0.191203
  FORCE total and by dimension    0.382407    0.249667
  Stress total and by dimension    0.161242    0.115299
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0015
    WAVPRE:  cpu time      0.4269: real time      0.4270
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      9.6799: real time      9.6857


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1942: real time      0.1943
    MIXING:  cpu time      0.1702: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time      0.6250: real time      0.6253

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2522622E-02  (-0.3335849E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3269633 magnetization 

 Broyden mixing:
  rms(total) = 0.88928E-02    rms(broyden)= 0.86390E-02
  rms(prec ) = 0.10314E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66632201
  -Hartree energ DENC   =      -381.68181837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99396016
  PAW double counting   =       614.54907017     -616.17326678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83695759
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34944272 eV

  energy without entropy =      -19.34944272  energy(sigma->0) =      -19.34944272


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1297: real time      0.1298
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1888: real time      0.1888
    MIXING:  cpu time      0.1710: real time      0.1710
    --------------------------------------------
      LOOP:  cpu time      0.6196: real time      0.6198

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6886831E-04  (-0.1826608E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3269319 magnetization 

 Broyden mixing:
  rms(total) = 0.68908E-02    rms(broyden)= 0.68813E-02
  rms(prec ) = 0.80454E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9994
  0.9994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66632201
  -Hartree energ DENC   =      -381.66739936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99323123
  PAW double counting   =       614.42090208     -616.04479210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85088539
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34937385 eV

  energy without entropy =      -19.34937385  energy(sigma->0) =      -19.34937385


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0937
    SETDIJ:  cpu time      0.1297: real time      0.1297
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1931: real time      0.1932
    MIXING:  cpu time      0.1708: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      0.6238: real time      0.6241

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7901221E-04  (-0.1499382E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3269671 magnetization 

 Broyden mixing:
  rms(total) = 0.29876E-02    rms(broyden)= 0.29871E-02
  rms(prec ) = 0.36625E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5589
  0.9551  2.1627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66632201
  -Hartree energ DENC   =      -381.65986466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99281092
  PAW double counting   =       614.31911362     -615.94271803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85820638
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34929484 eV

  energy without entropy =      -19.34929484  energy(sigma->0) =      -19.34929484


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




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1295: real time      0.1296
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1939: real time      0.1940
    MIXING:  cpu time      0.1731: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      0.6387: real time      0.6390

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2561931E-04  (-0.1225557E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3269666 magnetization 

 Broyden mixing:
  rms(total) = 0.91852E-03    rms(broyden)= 0.91850E-03
  rms(prec ) = 0.12807E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6123
  1.0004  1.9183  1.9183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66632201
  -Hartree energ DENC   =      -381.66047391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99282707
  PAW double counting   =       614.22339794     -615.84683154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85775848
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34926922 eV

  energy without entropy =      -19.34926922  energy(sigma->0) =      -19.34926922


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




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1301: real time      0.1302
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1918: real time      0.1918
    MIXING:  cpu time      0.1741: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time      0.6381: real time      0.6383

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2353611E-05  (-0.1561291E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3269623 magnetization 

 Broyden mixing:
  rms(total) = 0.37590E-03    rms(broyden)= 0.37538E-03
  rms(prec ) = 0.71892E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6432
  2.8104  1.6511  1.2814  0.8300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66632201
  -Hartree energ DENC   =      -381.66158410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99286443
  PAW double counting   =       614.20107784     -615.82451228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85668244
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34926687 eV

  energy without entropy =      -19.34926687  energy(sigma->0) =      -19.34926687


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




--------------------------------------- Iteration     36(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1300: real time      0.1301
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2722: real time      0.2723

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8734581E-06  (-0.2327142E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3269623 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66632201
  -Hartree energ DENC   =      -381.66044358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99280038
  PAW double counting   =       614.18499203     -615.80839382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85779070
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34926600 eV

  energy without entropy =      -19.34926600  energy(sigma->0) =      -19.34926600


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3035       2 -43.2428       3 -43.2546       4 -72.5371
 
 
 
 E-fermi :  -5.0253     XC(G=0):  -0.4101     alpha+bet : -0.0982

 val. band max:       -5.3262105171   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6680412103   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6581693068
 Fermi energy:        -5.0253060193

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6747      2.00000
      2     -11.7342      2.00000
      3     -11.6938      2.00000
      4      -5.3262      2.00000
      5      -0.6680      0.00000
      6       0.3875      0.00000
      7       0.6172      0.00000
      8       0.6200      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
 -2.361  -4.074   0.015  -0.001   0.000
 -4.074  -6.943   0.029  -0.001   0.000
  0.015   0.029  -0.301  -0.001   0.000
 -0.001  -0.001  -0.001  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.661  -0.685  -0.625   0.025  -0.000
 -0.685   0.150   0.116  -0.006   0.000
 -0.625   0.116   0.107  -0.003   0.000
  0.025  -0.006  -0.003   0.036  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2304: real time      0.2304
    FORLOC:  cpu time      0.0261: real time      0.0261
    FORNL :  cpu time      0.0314: real time      0.0313
    STRESS:  cpu time      0.2869: real time      0.2870
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1704: real time      0.1705
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      83.50778    84.28843   -36.12992     0.07479    -0.02611     0.00438
  Hartree   134.87630   134.91491   111.86780     0.00421     0.00073    -0.00020
  E(xc)     -30.83884   -30.83730   -31.29600     0.00015     0.00002    -0.00001
  Local    -282.43796  -282.94591  -173.42015    -0.04963     0.01305    -0.00203
  n-local   -23.17249   -23.20388   -25.45188    -0.00293     0.00127    -0.00025
  augment     1.18497     1.18076     2.11214    -0.00037     0.00022    -0.00002
  Kinetic   116.62152   116.55955   152.15210    -0.00618     0.00021     0.00010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12512     0.09016    -0.03230     0.02004    -0.01062     0.00196
  in kB      -0.11601     0.08360    -0.02995     0.01858    -0.00984     0.00182
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.271E-01 -.721E+02 0.273E+01   0.287E-01 0.799E+02 -.309E+01   -.365E-02 -.768E+01 0.280E+00   -.608E-06 -.156E-03 -.175E-02
   -.620E+02 0.359E+02 0.269E+01   0.685E+02 -.397E+02 -.304E+01   -.653E+01 0.379E+01 0.272E+00   -.127E-03 0.786E-04 -.174E-02
   0.621E+02 0.360E+02 0.270E+01   -.686E+02 -.398E+02 -.305E+01   0.655E+01 0.380E+01 0.274E+00   0.127E-03 0.793E-04 -.174E-02
   -.545E-01 0.294E+00 -.518E+01   0.900E-01 -.487E+00 0.917E+01   0.102E-01 -.548E-01 -.374E+01   -.913E-05 0.753E-04 -.133E-01
 -----------------------------------------------------------------------------------------------
   -.273E-01 0.148E+00 0.293E+01   0.121E-13 0.377E-14 0.000E+00   0.273E-01 -.149E+00 -.291E+01   -.964E-05 0.767E-04 -.185E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00001      6.76604      5.97919        -0.002002      0.171586     -0.088183
      6.86874      5.26348      5.97926        -0.069235      0.049616     -0.075737
      5.13163      5.26368      5.97925         0.025541      0.026706     -0.078135
      5.99962      5.76708      6.02221         0.045696     -0.247908      0.242054
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000506     -0.000299


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34926600 eV

  energy  without entropy=      -19.34926600  energy(sigma->0) =      -19.34926600
 d Force = 0.2414811E-02[ 0.279E-02, 0.204E-02]  d Energy = 0.2345524E-02 0.693E-04
 d Force = 0.4355997E-01[ 0.578E-01, 0.294E-01]  d Ewald  = 0.4356480E-01-0.483E-05
 


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


    POTLOK:  cpu time      0.2508: real time      0.2509


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


 stress matrix after NEB project (eV)
     -0.12512      0.02004      0.00196
      0.02004      0.09016     -0.01062
      0.00196     -0.01062     -0.03230
  FORCES: max atom, RMS     0.349481    0.212026
  FORCE total and by dimension    0.424053    0.247908
  Stress total and by dimension    0.160822    0.125118
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0012
    WAVPRE:  cpu time      0.4219: real time      0.4221
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      5.1647: real time      5.1683


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0930
    SETDIJ:  cpu time      0.1298: real time      0.1299
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1905: real time      0.1905
    MIXING:  cpu time      0.2074: real time      0.2075
    --------------------------------------------
      LOOP:  cpu time      0.6575: real time      0.6578

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5603344E-02  (-0.4272852E-01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3303909 magnetization 

 Broyden mixing:
  rms(total) = 0.17334E-01    rms(broyden)= 0.17187E-01
  rms(prec ) = 0.20602E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.03459951
  -Hartree energ DENC   =      -382.37584922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02931732
  PAW double counting   =       614.19996109     -615.82338367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.54155622
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34366353 eV

  energy without entropy =      -19.34366353  energy(sigma->0) =      -19.34366353


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0951: real time      0.0952
    SETDIJ:  cpu time      0.1331: real time      0.1330
     EDDAV:  cpu time      0.0373: real time      0.0373
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1998: real time      0.2000
    MIXING:  cpu time      0.1712: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      0.6365: real time      0.6368

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4621111E-03  (-0.5129764E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3295818 magnetization 

 Broyden mixing:
  rms(total) = 0.98224E-02    rms(broyden)= 0.98140E-02
  rms(prec ) = 0.11148E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2236
  1.2236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.03459951
  -Hartree energ DENC   =      -382.68524211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.04703433
  PAW double counting   =       616.66557540     -618.29341870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.24499752
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34320141 eV

  energy without entropy =      -19.34320141  energy(sigma->0) =      -19.34320141


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1923: real time      0.1924
    MIXING:  cpu time      0.1720: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      0.6373: real time      0.6376

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6939464E-04  (-0.6922752E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3291247 magnetization 

 Broyden mixing:
  rms(total) = 0.49475E-02    rms(broyden)= 0.49464E-02
  rms(prec ) = 0.55077E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3528
  1.3528  1.3528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.03459951
  -Hartree energ DENC   =      -382.78890535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.05299355
  PAW double counting   =       619.07765379     -620.70743421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.14528699
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34313202 eV

  energy without entropy =      -19.34313202  energy(sigma->0) =      -19.34313202


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




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1308: real time      0.1309
     EDDAV:  cpu time      0.0487: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1944: real time      0.1944
    MIXING:  cpu time      0.1735: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      0.6409: real time      0.6412

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9979106E-06  (-0.1393139E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3293653 magnetization 

 Broyden mixing:
  rms(total) = 0.23566E-02    rms(broyden)= 0.23565E-02
  rms(prec ) = 0.27192E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5336
  2.5070  1.0470  1.0470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.03459951
  -Hartree energ DENC   =      -382.73778649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.05034103
  PAW double counting   =       620.28886648     -621.91862540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.19377582
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34313302 eV

  energy without entropy =      -19.34313302  energy(sigma->0) =      -19.34313302


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




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1927: real time      0.1927
    MIXING:  cpu time      0.1741: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time      0.6400: real time      0.6403

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7510650E-05  (-0.4919100E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3292459 magnetization 

 Broyden mixing:
  rms(total) = 0.59044E-03    rms(broyden)= 0.59028E-03
  rms(prec ) = 0.82486E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4117
  2.2379  1.1886  1.1101  1.1101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.03459951
  -Hartree energ DENC   =      -382.76673519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.05203664
  PAW double counting   =       621.64911394     -623.27969869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.16568940
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34312551 eV

  energy without entropy =      -19.34312551  energy(sigma->0) =      -19.34312551


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




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0487: real time      0.0487
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2730: real time      0.2730

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3200578E-06  (-0.4268422E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3292459 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.03459951
  -Hartree energ DENC   =      -382.76385505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.05183746
  PAW double counting   =       621.57332886     -623.20385256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.16843108
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34312519 eV

  energy without entropy =      -19.34312519  energy(sigma->0) =      -19.34312519


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3989       2 -43.2783       3 -43.3007       4 -72.5308
 
 
 
 E-fermi :  -5.0303     XC(G=0):  -0.4093     alpha+bet : -0.0982

 val. band max:       -5.3313095955   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6510311434   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6802784521
 Fermi energy:        -5.0303380147

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7290      2.00000
      2     -11.7999      2.00000
      3     -11.7240      2.00000
      4      -5.3313      2.00000
      5      -0.6510      0.00000
      6       0.3904      0.00000
      7       0.6311      0.00000
      8       0.6328      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
 -2.362  -4.075   0.015  -0.000   0.000
 -4.075  -6.946   0.029  -0.001   0.000
  0.015   0.029  -0.300  -0.001   0.000
 -0.000  -0.001  -0.001  -0.329  -0.000
  0.000   0.000   0.000  -0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.695  -0.688  -0.643   0.020  -0.000
 -0.688   0.151   0.118  -0.004   0.000
 -0.643   0.118   0.112  -0.002   0.000
  0.020  -0.004  -0.002   0.038  -0.000
 -0.000   0.000   0.000  -0.000   0.014


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


    CHARGE:  cpu time      0.2308: real time      0.2309
    FORLOC:  cpu time      0.0261: real time      0.0261
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2866: real time      0.2867
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1712: real time      0.1712
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      83.94751    85.40035   -36.31330     0.13613    -0.20117     0.03583
  Hartree   135.23173   135.29095   112.23271     0.00666    -0.02989     0.00541
  E(xc)     -30.90255   -30.90003   -31.35856     0.00025    -0.00059     0.00011
  Local    -283.09980  -284.01122  -173.78403    -0.08777     0.16640    -0.02981
  n-local   -23.34260   -23.40314   -25.57907    -0.00552    -0.00118     0.00025
  augment     1.18782     1.17962     2.12095    -0.00072     0.00159    -0.00026
  Kinetic   117.01295   116.91318   152.50842    -0.01003     0.04874    -0.00883
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16867     0.60331    -0.03928     0.03901    -0.01610     0.00269
  in kB       0.15639     0.55938    -0.03642     0.03617    -0.01493     0.00249
  external pressure =        0.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.486E-01 -.728E+02 0.211E+01   0.521E-01 0.813E+02 -.241E+01   -.663E-02 -.791E+01 0.221E+00   0.153E-04 -.755E-03 0.159E-02
   -.623E+02 0.362E+02 0.189E+01   0.690E+02 -.401E+02 -.214E+01   -.660E+01 0.384E+01 0.193E+00   -.478E-03 0.211E-03 0.158E-02
   0.624E+02 0.363E+02 0.193E+01   -.692E+02 -.403E+02 -.219E+01   0.664E+01 0.387E+01 0.198E+00   0.522E-03 0.219E-03 0.158E-02
   -.105E+00 0.600E+00 -.384E+01   0.173E+00 -.990E+00 0.674E+01   0.190E-01 -.102E+00 -.271E+01   -.769E-04 0.379E-03 0.763E-02
 -----------------------------------------------------------------------------------------------
   -.518E-01 0.291E+00 0.209E+01   0.550E-14 -.161E-13 0.888E-15   0.518E-01 -.291E+00 -.210E+01   -.170E-04 0.544E-04 0.124E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99999      6.75941      5.98077        -0.003115      0.599708     -0.076655
      6.86496      5.26580      5.98310         0.081845     -0.031256     -0.057848
      5.13574      5.26621      5.98265        -0.165510     -0.075926     -0.061172
      5.99930      5.76885      6.01321         0.086781     -0.492526      0.195674
 -----------------------------------------------------------------------------------
    total drift:                                0.000048     -0.000576     -0.001120


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34312519 eV

  energy  without entropy=      -19.34312519  energy(sigma->0) =      -19.34312519
 d Force =-0.6179120E-02[-0.844E-02,-0.392E-02]  d Energy =-0.6140809E-02-0.383E-04
 d Force =-0.1368188E+01[-0.136E+01,-0.137E+01]  d Ewald  =-0.1368277E+01 0.892E-04
 


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


    POTLOK:  cpu time      0.2513: real time      0.2514


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


 stress matrix after NEB project (eV)
      0.16867      0.03901      0.00269
      0.03901      0.60331     -0.01610
      0.00269     -0.01610     -0.03928
  FORCES: max atom, RMS     0.604595    0.418885
  FORCE total and by dimension    0.837770    0.599708
  Stress total and by dimension    0.630521    0.603314
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam     -0.120612


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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.4284: real time      0.4286
    FEWALD:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0102: real time      0.0103
     LOOP+:  cpu time      5.2415: real time      5.2454


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0930
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1873: real time      0.1875
    MIXING:  cpu time      0.1702: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time      0.6183: real time      0.6185

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4470540E-02  (-0.2223254E-01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3260288 magnetization 

 Broyden mixing:
  rms(total) = 0.17981E-01    rms(broyden)= 0.17967E-01
  rms(prec ) = 0.20531E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73469131
  -Hartree energ DENC   =      -382.06982048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01624386
  PAW double counting   =       621.70950654     -623.34006926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.53139569
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34759605 eV

  energy without entropy =      -19.34759605  energy(sigma->0) =      -19.34759605


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1298: real time      0.1299
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1886: real time      0.1887
    MIXING:  cpu time      0.1707: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      0.6441: real time      0.6443

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2516020E-03  (-0.4806092E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268965 magnetization 

 Broyden mixing:
  rms(total) = 0.93834E-02    rms(broyden)= 0.93806E-02
  rms(prec ) = 0.10631E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3003
  1.3003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73469131
  -Hartree energ DENC   =      -381.80625164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00123355
  PAW double counting   =       618.02635806     -619.65268316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78394023
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34734444 eV

  energy without entropy =      -19.34734444  energy(sigma->0) =      -19.34734444


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0934
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0615: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1890: real time      0.1890
    MIXING:  cpu time      0.1723: real time      0.1724
    --------------------------------------------
      LOOP:  cpu time      0.6458: real time      0.6462

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1299119E-03  (-0.5357764E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3273715 magnetization 

 Broyden mixing:
  rms(total) = 0.37539E-02    rms(broyden)= 0.37525E-02
  rms(prec ) = 0.41071E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4407
  1.2330  1.6484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73469131
  -Hartree energ DENC   =      -381.69800492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99487334
  PAW double counting   =       616.12702284     -617.75159408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.88745069
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34721453 eV

  energy without entropy =      -19.34721453  energy(sigma->0) =      -19.34721453


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1875: real time      0.1876
    MIXING:  cpu time      0.1734: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      0.6330: real time      0.6332

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5010269E-05  (-0.7904666E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3271984 magnetization 

 Broyden mixing:
  rms(total) = 0.14621E-02    rms(broyden)= 0.14620E-02
  rms(prec ) = 0.15603E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5522
  2.4412  1.1077  1.1077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73469131
  -Hartree energ DENC   =      -381.72447907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99614025
  PAW double counting   =       615.46274722     -617.08741338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86215354
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34721954 eV

  energy without entropy =      -19.34721954  energy(sigma->0) =      -19.34721954


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




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0932
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1890: real time      0.1891
    MIXING:  cpu time      0.1741: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time      0.6351: real time      0.6353

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8647055E-05  (-0.1052048E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272550 magnetization 

 Broyden mixing:
  rms(total) = 0.44433E-03    rms(broyden)= 0.44426E-03
  rms(prec ) = 0.54303E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4976
  2.3751  1.3434  1.3434  0.9286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73469131
  -Hartree energ DENC   =      -381.71149073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99532645
  PAW double counting   =       614.74525190     -616.36949386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87476094
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34722819 eV

  energy without entropy =      -19.34722819  energy(sigma->0) =      -19.34722819


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




--------------------------------------- Iteration     38(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1300: real time      0.1302
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1924: real time      0.1924
    MIXING:  cpu time      0.1760: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time      0.6288: real time      0.6290

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3695810E-05  (-0.2294209E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272434 magnetization 

 Broyden mixing:
  rms(total) = 0.20057E-03    rms(broyden)= 0.20054E-03
  rms(prec ) = 0.25168E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5938
  2.5565  1.0227  1.0227  1.6834  1.6834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73469131
  -Hartree energ DENC   =      -381.71520195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99555491
  PAW double counting   =       614.67731083     -616.30155042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87128424
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34723189 eV

  energy without entropy =      -19.34723189  energy(sigma->0) =      -19.34723189


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




--------------------------------------- Iteration     38(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1296: real time      0.1297
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1872: real time      0.1872
    MIXING:  cpu time      0.1774: real time      0.1775
    --------------------------------------------
      LOOP:  cpu time      0.6363: real time      0.6367

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3875994E-05  (-0.4794571E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272414 magnetization 

 Broyden mixing:
  rms(total) = 0.74759E-04    rms(broyden)= 0.74749E-04
  rms(prec ) = 0.12357E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5684
  2.4760  2.1451  1.8658  1.0605  1.0605  0.8025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73469131
  -Hartree energ DENC   =      -381.71604551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99560764
  PAW double counting   =       614.63212775     -616.25635782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87050679
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34723576 eV

  energy without entropy =      -19.34723576  energy(sigma->0) =      -19.34723576


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




--------------------------------------- Iteration     38(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1941: real time      0.1942
    MIXING:  cpu time      0.1790: real time      0.1790
    --------------------------------------------
      LOOP:  cpu time      0.6332: real time      0.6334

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3028983E-05  (-0.1792023E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272370 magnetization 

 Broyden mixing:
  rms(total) = 0.77985E-04    rms(broyden)= 0.77981E-04
  rms(prec ) = 0.10868E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6175
  2.8436  2.4930  1.4750  1.4750  0.9729  1.0314  1.0314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73469131
  -Hartree energ DENC   =      -381.71727564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99568016
  PAW double counting   =       614.65500207     -616.27925808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86932627
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34723879 eV

  energy without entropy =      -19.34723879  energy(sigma->0) =      -19.34723879


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




--------------------------------------- Iteration     38(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1300: real time      0.1301
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1876: real time      0.1876
    MIXING:  cpu time      0.1813: real time      0.1814
    --------------------------------------------
      LOOP:  cpu time      0.6538: real time      0.6540

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3397202E-05  (-0.2146496E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272379 magnetization 

 Broyden mixing:
  rms(total) = 0.43765E-04    rms(broyden)= 0.43765E-04
  rms(prec ) = 0.63429E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6886
  2.9848  2.3308  2.1108  2.1108  1.0449  1.0449  0.9409  0.9409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73469131
  -Hartree energ DENC   =      -381.71701575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99566851
  PAW double counting   =       614.67587805     -616.30014435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86956763
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34724219 eV

  energy without entropy =      -19.34724219  energy(sigma->0) =      -19.34724219


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




--------------------------------------- Iteration     38(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0616: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1928: real time      0.1928
    MIXING:  cpu time      0.1851: real time      0.1852
    --------------------------------------------
      LOOP:  cpu time      0.6628: real time      0.6631

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2629624E-05  (-0.1917582E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272411 magnetization 

 Broyden mixing:
  rms(total) = 0.46516E-04    rms(broyden)= 0.46514E-04
  rms(prec ) = 0.52999E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9577
  5.4498  2.4238  2.4238  1.6298  1.6298  1.0490  1.0490  0.9822  0.9822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73469131
  -Hartree energ DENC   =      -381.71608921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99561680
  PAW double counting   =       614.68334113     -616.30760326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87044926
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34724482 eV

  energy without entropy =      -19.34724482  energy(sigma->0) =      -19.34724482


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




--------------------------------------- Iteration     38(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1894: real time      0.1895
    MIXING:  cpu time      0.1858: real time      0.1859
    --------------------------------------------
      LOOP:  cpu time      0.6605: real time      0.6606

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1065484E-05  (-0.5267037E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272403 magnetization 

 Broyden mixing:
  rms(total) = 0.32713E-04    rms(broyden)= 0.32713E-04
  rms(prec ) = 0.36442E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0133
  6.3181  2.6776  2.2857  1.9439  1.9439  1.0829  1.0829  1.0081  0.8948  0.8948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73469131
  -Hartree energ DENC   =      -381.71607110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99561619
  PAW double counting   =       614.67881273     -616.30307337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87046932
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34724588 eV

  energy without entropy =      -19.34724588  energy(sigma->0) =      -19.34724588


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




--------------------------------------- Iteration     38(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1303: real time      0.1304
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2853: real time      0.2854

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6025330E-06  (-0.2059238E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272403 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73469131
  -Hartree energ DENC   =      -381.71618486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99562363
  PAW double counting   =       614.66859497     -616.29285129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87036792
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34724649 eV

  energy without entropy =      -19.34724649  energy(sigma->0) =      -19.34724649


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2384       2 -43.2907       3 -43.2814       4 -72.5360
 
 
 
 E-fermi :  -5.0249     XC(G=0):  -0.4063     alpha+bet : -0.0982

 val. band max:       -5.3228582856   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6685021503   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6543561353
 Fermi energy:        -5.0249339911

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6748      2.00000
      2     -11.7371      2.00000
      3     -11.7004      2.00000
      4      -5.3229      2.00000
      5      -0.6685      0.00000
      6       0.4030      0.00000
      7       0.6171      0.00000
      8       0.6205      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
 -2.361  -4.073   0.014  -0.000  -0.000
 -4.073  -6.941   0.028  -0.001  -0.000
  0.014   0.028  -0.302  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.330   0.000
 -0.000  -0.000  -0.000   0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.638  -0.682  -0.613   0.019   0.000
 -0.682   0.149   0.114  -0.004  -0.000
 -0.613   0.114   0.103  -0.002  -0.000
  0.019  -0.004  -0.002   0.035   0.000
  0.000  -0.000  -0.000   0.000   0.013


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


    CHARGE:  cpu time      0.2244: real time      0.2245
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2868: real time      0.2869
    FORCOR:  cpu time      0.1171: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1820: real time      0.1821
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      84.37601    83.65565   -36.29700    -0.06007     0.00634    -0.00148
  Hartree   134.95190   134.90751   111.85670    -0.00376    -0.00240     0.00034
  E(xc)     -30.83985   -30.84146   -31.29959    -0.00013    -0.00006     0.00001
  Local    -283.04988  -282.56261  -173.29336     0.04055     0.00104     0.00017
  n-local   -23.21603   -23.18948   -25.46644     0.00226    -0.00095     0.00017
  augment     1.18121     1.18466     2.11458     0.00031     0.00002     0.00000
  Kinetic   116.55533   116.62134   152.21507     0.00534     0.00303    -0.00040
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.09229    -0.09078    -0.03643    -0.01550     0.00702    -0.00119
  in kB       0.08557    -0.08417    -0.03377    -0.01437     0.00651    -0.00110
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.220E-01 -.717E+02 0.205E+01   -.232E-01 0.791E+02 -.231E+01   0.295E-02 -.754E+01 0.207E+00   0.349E-05 -.201E-04 0.263E-05
   -.624E+02 0.359E+02 0.206E+01   0.692E+02 -.398E+02 -.234E+01   -.664E+01 0.382E+01 0.211E+00   0.184E-05 0.251E-05 0.334E-05
   0.624E+02 0.359E+02 0.206E+01   -.691E+02 -.397E+02 -.233E+01   0.662E+01 0.380E+01 0.210E+00   0.673E-06 -.413E-06 0.217E-05
   0.411E-01 -.243E+00 -.395E+01   -.693E-01 0.407E+00 0.698E+01   -.829E-02 0.484E-01 -.285E+01   0.202E-04 -.386E-05 -.617E-06
 -----------------------------------------------------------------------------------------------
   0.216E-01 -.126E+00 0.222E+01   -.319E-13 -.133E-14 -.888E-15   -.216E-01 0.125E+00 -.222E+01   0.262E-04 -.218E-04 0.753E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99998      6.76846      5.98175         0.001792     -0.102474     -0.056772
      6.86753      5.26434      5.98184         0.094780     -0.064135     -0.064916
      5.13219      5.26421      5.98183        -0.060126     -0.046201     -0.063460
      6.00030      5.76326      6.01447        -0.036446      0.212810      0.185147
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000515     -0.000152


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34724649 eV

  energy  without entropy=      -19.34724649  energy(sigma->0) =      -19.34724649
 d Force = 0.4178866E-02[-0.120E-02, 0.956E-02]  d Energy = 0.4121299E-02 0.576E-04
 d Force = 0.1300020E+01[ 0.129E+01, 0.131E+01]  d Ewald  = 0.1299908E+01 0.112E-03
 


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


    POTLOK:  cpu time      0.2508: real time      0.2508


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


 stress matrix after NEB project (eV)
      0.09229     -0.01550     -0.00119
     -0.01550     -0.09078      0.00702
     -0.00119      0.00702     -0.03643
  FORCES: max atom, RMS     0.284422    0.174435
  FORCE total and by dimension    0.348870    0.212810
  Stress total and by dimension    0.136628    0.092290
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature    155.629778
 OPT: CG step_size     -0.001423


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


      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.4303: real time      0.4305
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      9.0985: real time      9.1031


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1305: real time      0.1306
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1880: real time      0.1880
    MIXING:  cpu time      0.1709: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      0.6196: real time      0.6198

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1962910E-03  (-0.6655231E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272436 magnetization 

 Broyden mixing:
  rms(total) = 0.20029E-02    rms(broyden)= 0.19987E-02
  rms(prec ) = 0.22221E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.72697872
  -Hartree energ DENC   =      -381.71201089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99540229
  PAW double counting   =       614.66778938     -616.29204545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86680390
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34744217 eV

  energy without entropy =      -19.34744217  energy(sigma->0) =      -19.34744217


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0932
    SETDIJ:  cpu time      0.1308: real time      0.1309
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1893: real time      0.1894
    MIXING:  cpu time      0.1709: real time      0.1710
    --------------------------------------------
      LOOP:  cpu time      0.6459: real time      0.6462

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6782889E-05  (-0.1486079E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272354 magnetization 

 Broyden mixing:
  rms(total) = 0.14949E-02    rms(broyden)= 0.14945E-02
  rms(prec ) = 0.17018E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8786
  0.8786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.72697872
  -Hartree energ DENC   =      -381.70958827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99525206
  PAW double counting   =       614.76762599     -616.39189261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86907252
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34744896 eV

  energy without entropy =      -19.34744896  energy(sigma->0) =      -19.34744896


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0936
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1950: real time      0.1950
    MIXING:  cpu time      0.1729: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      0.6406: real time      0.6409

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3710542E-05  (-0.4081181E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272327 magnetization 

 Broyden mixing:
  rms(total) = 0.87464E-03    rms(broyden)= 0.87460E-03
  rms(prec ) = 0.98021E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5186
  1.1099  1.9272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.72697872
  -Hartree energ DENC   =      -381.71010301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99528233
  PAW double counting   =       614.72606373     -616.35032267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86859201
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34744525 eV

  energy without entropy =      -19.34744525  energy(sigma->0) =      -19.34744525


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2728: real time      0.2729

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6981566E-07  (-0.5553731E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.72697872
  -Hartree energ DENC   =      -381.71026442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99529678
  PAW double counting   =       614.66725162     -616.29149210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86846359
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34744532 eV

  energy without entropy =      -19.34744532  energy(sigma->0) =      -19.34744532


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2573       2 -43.2776       3 -43.2744       4 -72.5360
 
 
 
 E-fermi :  -5.0246     XC(G=0):  -0.4031     alpha+bet : -0.0982

 val. band max:       -5.3226909304   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6675118858   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6551790446
 Fermi energy:        -5.0246214322

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6743      2.00000
      2     -11.7259      2.00000
      3     -11.7113      2.00000
      4      -5.3227      2.00000
      5      -0.6675      0.00000
      6       0.4065      0.00000
      7       0.6193      0.00000
      8       0.6208      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
 -2.361  -4.073   0.014  -0.000  -0.000
 -4.073  -6.942   0.028  -0.001  -0.000
  0.014   0.028  -0.302  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.330   0.000
 -0.000  -0.000  -0.000   0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.644  -0.683  -0.617   0.018   0.000
 -0.683   0.150   0.115  -0.004  -0.000
 -0.617   0.115   0.104  -0.002  -0.000
  0.018  -0.004  -0.002   0.035   0.000
  0.000  -0.000  -0.000   0.000   0.013


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


    CHARGE:  cpu time      0.2286: real time      0.2287
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2866: real time      0.2867
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1685: real time      0.1685
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      84.16058    83.86828   -36.30192    -0.02165     0.00096    -0.00048
  Hartree   134.93850   134.91793   111.85361    -0.00150    -0.00114     0.00015
  E(xc)     -30.83993   -30.84065   -31.29927    -0.00005    -0.00003     0.00000
  Local    -282.90548  -282.70304  -173.28619     0.01490     0.00166    -0.00004
  n-local   -23.20695   -23.19683   -25.46592     0.00078    -0.00037     0.00007
  augment     1.18232     1.18357     2.11461     0.00010     0.00005     0.00000
  Kinetic   116.57111   116.59950   152.21451     0.00202     0.00160    -0.00017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03376    -0.03764    -0.03698    -0.00540     0.00274    -0.00047
  in kB       0.03130    -0.03490    -0.03428    -0.00501     0.00254    -0.00043
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.822E-02 -.718E+02 0.203E+01   -.862E-02 0.794E+02 -.230E+01   0.111E-02 -.759E+01 0.206E+00   -.276E-04 0.574E-04 0.975E-04
   -.623E+02 0.359E+02 0.203E+01   0.690E+02 -.398E+02 -.230E+01   -.661E+01 0.381E+01 0.207E+00   0.623E-05 0.167E-03 0.951E-04
   0.623E+02 0.359E+02 0.203E+01   -.690E+02 -.398E+02 -.230E+01   0.660E+01 0.380E+01 0.207E+00   -.389E-04 0.178E-03 0.994E-04
   0.131E-01 -.889E-01 -.391E+01   -.228E-01 0.153E+00 0.690E+01   -.232E-02 0.149E-01 -.282E+01   -.141E-03 0.942E-03 0.513E-03
 -----------------------------------------------------------------------------------------------
   0.741E-02 -.478E-01 0.219E+01   -.852E-14 -.352E-14 -.888E-15   -.676E-02 0.430E-01 -.219E+01   -.201E-03 0.134E-02 0.805E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99999      6.76782      5.98186         0.000573     -0.022782     -0.059127
      6.86792      5.26407      5.98191         0.049157     -0.031971     -0.062272
      5.13198      5.26403      5.98191        -0.037444     -0.025862     -0.061809
      6.00011      5.76435      6.01421        -0.012286      0.080615      0.183209
 -----------------------------------------------------------------------------------
    total drift:                                0.000447     -0.003434      0.000104


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34744532 eV

  energy  without entropy=      -19.34744532  energy(sigma->0) =      -19.34744532
 d Force = 0.1982609E-03[ 0.814E-04, 0.315E-03]  d Energy = 0.1988306E-03-0.570E-06
 d Force = 0.7712385E-02[ 0.745E-02, 0.797E-02]  d Ewald  = 0.7712590E-02-0.205E-06
 


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


    POTLOK:  cpu time      0.2511: real time      0.2512


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


 stress matrix after NEB project (eV)
      0.03376     -0.00540     -0.00047
     -0.00540     -0.03764      0.00274
     -0.00047      0.00274     -0.03698
  FORCES: max atom, RMS     0.200537    0.119831
  FORCE total and by dimension    0.239662    0.183209
  Stress total and by dimension    0.063227    0.037645
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0014
    WAVPRE:  cpu time      0.4232: real time      0.4234
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      3.9244: real time      3.9276


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0930
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0368: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1892: real time      0.1892
    MIXING:  cpu time      0.1705: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.6201: real time      0.6203

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2566653E-02  (-0.3329366E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270227 magnetization 

 Broyden mixing:
  rms(total) = 0.88843E-02    rms(broyden)= 0.86310E-02
  rms(prec ) = 0.10319E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70374914
  -Hartree energ DENC   =      -381.70676318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99527028
  PAW double counting   =       614.65229425     -616.27652995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85128011
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.35001190 eV

  energy without entropy =      -19.35001190  energy(sigma->0) =      -19.35001190


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1300: real time      0.1301
     EDDAV:  cpu time      0.0367: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1928: real time      0.1932
    MIXING:  cpu time      0.1714: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time      0.6245: real time      0.6254

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6553687E-04  (-0.1860908E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3269787 magnetization 

 Broyden mixing:
  rms(total) = 0.68701E-02    rms(broyden)= 0.68606E-02
  rms(prec ) = 0.80188E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0061
  1.0061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70374914
  -Hartree energ DENC   =      -381.69453408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99467575
  PAW double counting   =       614.56665923     -616.19064061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86310347
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34994636 eV

  energy without entropy =      -19.34994636  energy(sigma->0) =      -19.34994636


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0933
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1946: real time      0.1946
    MIXING:  cpu time      0.1725: real time      0.1726
    --------------------------------------------
      LOOP:  cpu time      0.6391: real time      0.6393

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7682140E-04  (-0.1576288E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270172 magnetization 

 Broyden mixing:
  rms(total) = 0.29394E-02    rms(broyden)= 0.29388E-02
  rms(prec ) = 0.36017E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5512
  0.9503  2.1521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70374914
  -Hartree energ DENC   =      -381.68884086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99435666
  PAW double counting   =       614.48913826     -616.11285696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86866346
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34986954 eV

  energy without entropy =      -19.34986954  energy(sigma->0) =      -19.34986954


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




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1931: real time      0.1932
    MIXING:  cpu time      0.1732: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      0.6386: real time      0.6388

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2498250E-04  (-0.1062853E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270059 magnetization 

 Broyden mixing:
  rms(total) = 0.84108E-03    rms(broyden)= 0.84107E-03
  rms(prec ) = 0.12069E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6985
  0.9821  2.0568  2.0568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70374914
  -Hartree energ DENC   =      -381.69144574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99448305
  PAW double counting   =       614.44069804     -616.06427674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86629998
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34984456 eV

  energy without entropy =      -19.34984456  energy(sigma->0) =      -19.34984456


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




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0932
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1888
    MIXING:  cpu time      0.1749: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time      0.6360: real time      0.6362

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2940468E-05  (-0.1320330E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270079 magnetization 

 Broyden mixing:
  rms(total) = 0.36866E-03    rms(broyden)= 0.36818E-03
  rms(prec ) = 0.69491E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6278
  2.7699  1.7745  1.1717  0.7952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70374914
  -Hartree energ DENC   =      -381.69060899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99442551
  PAW double counting   =       614.41522172     -616.03877169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86710499
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34984162 eV

  energy without entropy =      -19.34984162  energy(sigma->0) =      -19.34984162


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




--------------------------------------- Iteration     40(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0934
    SETDIJ:  cpu time      0.1302: real time      0.1303
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2724: real time      0.2726

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.4842988E-06  (-0.1715944E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270079 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70374914
  -Hartree energ DENC   =      -381.69030185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99440754
  PAW double counting   =       614.39795827     -616.02148358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86741833
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34984113 eV

  energy without entropy =      -19.34984113  energy(sigma->0) =      -19.34984113


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2564       2 -43.2759       3 -43.2728       4 -72.5372
 
 
 
 E-fermi :  -5.0252     XC(G=0):  -0.4093     alpha+bet : -0.0982

 val. band max:       -5.3269454944   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6674676497   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6594778447
 Fermi energy:        -5.0251545732

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6766      2.00000
      2     -11.7222      2.00000
      3     -11.7080      2.00000
      4      -5.3269      2.00000
      5      -0.6675      0.00000
      6       0.3887      0.00000
      7       0.6176      0.00000
      8       0.6209      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
 -2.361  -4.073   0.014  -0.001  -0.000
 -4.073  -6.942   0.028  -0.001  -0.000
  0.014   0.028  -0.302  -0.001  -0.000
 -0.001  -0.001  -0.001  -0.330   0.000
 -0.000  -0.000  -0.000   0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.645  -0.683  -0.616   0.025   0.000
 -0.683   0.150   0.115  -0.006  -0.000
 -0.616   0.115   0.104  -0.003  -0.000
  0.025  -0.006  -0.003   0.035   0.000
  0.000  -0.000  -0.000   0.000   0.013


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


    CHARGE:  cpu time      0.2236: real time      0.2236
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2886: real time      0.2887
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1716: real time      0.1717
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      84.04930    83.76786   -36.11344    -0.02074    -0.00900     0.00139
  Hartree   134.91406   134.89416   111.88243    -0.00142    -0.00346     0.00054
  E(xc)     -30.83951   -30.84018   -31.29762    -0.00005    -0.00008     0.00001
  Local    -282.80479  -282.60914  -173.45023     0.01428     0.01149    -0.00178
  n-local   -23.19749   -23.18780   -25.45434     0.00075    -0.00068     0.00011
  augment     1.18233     1.18354     2.11214     0.00010     0.00011    -0.00001
  Kinetic   116.58987   116.61817   152.15621     0.00199     0.00516    -0.00078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02738    -0.03978    -0.03124    -0.00508     0.00355    -0.00053
  in kB       0.02538    -0.03689    -0.02897    -0.00471     0.00329    -0.00049
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.778E-02 -.718E+02 0.276E+01   -.818E-02 0.793E+02 -.312E+01   0.105E-02 -.758E+01 0.281E+00   0.506E-05 -.466E-05 -.171E-02
   -.623E+02 0.359E+02 0.276E+01   0.689E+02 -.398E+02 -.312E+01   -.660E+01 0.381E+01 0.281E+00   0.625E-05 -.564E-04 -.171E-02
   0.623E+02 0.359E+02 0.276E+01   -.689E+02 -.397E+02 -.312E+01   0.660E+01 0.380E+01 0.281E+00   0.325E-05 -.566E-04 -.171E-02
   0.130E-01 -.880E-01 -.529E+01   -.222E-01 0.150E+00 0.936E+01   -.285E-02 0.180E-01 -.382E+01   0.119E-04 -.288E-03 -.120E-01
 -----------------------------------------------------------------------------------------------
   0.714E-02 -.456E-01 0.299E+01   0.392E-14 0.722E-15 0.000E+00   -.716E-02 0.454E-01 -.297E+01   0.265E-04 -.406E-03 -.171E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99999      6.76752      5.97888         0.000645     -0.024779     -0.079983
      6.86767      5.26421      5.97910         0.045607     -0.030291     -0.084059
      5.13224      5.26417      5.97906        -0.034165     -0.024430     -0.083412
      6.00010      5.76438      6.02287        -0.012086      0.079500      0.247454
 -----------------------------------------------------------------------------------
    total drift:                                0.000006     -0.000559     -0.000143


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34984113 eV

  energy  without entropy=      -19.34984113  energy(sigma->0) =      -19.34984113
 d Force = 0.2463159E-02[ 0.283E-02, 0.209E-02]  d Energy = 0.2395818E-02 0.673E-04
 d Force = 0.2322655E-01[ 0.374E-01, 0.903E-02]  d Ewald  = 0.2322957E-01-0.302E-05
 


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


    POTLOK:  cpu time      0.2518: real time      0.2519


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


 stress matrix after NEB project (eV)
      0.02738     -0.00508     -0.00053
     -0.00508     -0.03978      0.00355
     -0.00053      0.00355     -0.03124
  FORCES: max atom, RMS     0.260192    0.152886
  FORCE total and by dimension    0.305772    0.247454
  Stress total and by dimension    0.058187    0.039782
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4241: real time      0.4243
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      5.1779: real time      5.1816


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.0931
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1891: real time      0.1891
    MIXING:  cpu time      0.1701: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time      0.6193: real time      0.6195

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6325524E-02  (-0.4934379E-01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3289954 magnetization 

 Broyden mixing:
  rms(total) = 0.15283E-01    rms(broyden)= 0.15112E-01
  rms(prec ) = 0.17739E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.47230370
  -Hartree energ DENC   =      -382.08400272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01445659
  PAW double counting   =       614.39388726     -616.01743421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.25597439
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34351609 eV

  energy without entropy =      -19.34351609  energy(sigma->0) =      -19.34351609


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0934
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1879: real time      0.1879
    MIXING:  cpu time      0.1710: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      0.6311: real time      0.6314

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1322666E-04  (-0.6364687E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3285656 magnetization 

 Broyden mixing:
  rms(total) = 0.10402E-01    rms(broyden)= 0.10396E-01
  rms(prec ) = 0.11964E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1793
  1.1793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.47230370
  -Hartree energ DENC   =      -382.26125801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02459498
  PAW double counting   =       615.76443134     -617.39054593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08630308
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34352932 eV

  energy without entropy =      -19.34352932  energy(sigma->0) =      -19.34352932


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




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1897: real time      0.1898
    MIXING:  cpu time      0.1728: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      0.6353: real time      0.6354

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1474211E-03  (-0.4514822E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3283434 magnetization 

 Broyden mixing:
  rms(total) = 0.44695E-02    rms(broyden)= 0.44688E-02
  rms(prec ) = 0.50752E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4938
  1.1540  1.8337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.47230370
  -Hartree energ DENC   =      -382.31415614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02763103
  PAW double counting   =       617.16057248     -618.78788061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.03510004
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34338190 eV

  energy without entropy =      -19.34338190  energy(sigma->0) =      -19.34338190


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




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1882: real time      0.1882
    MIXING:  cpu time      0.1740: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time      0.6350: real time      0.6352

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3526376E-05  (-0.1524135E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3284069 magnetization 

 Broyden mixing:
  rms(total) = 0.15300E-02    rms(broyden)= 0.15298E-02
  rms(prec ) = 0.17730E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4451
  2.1606  1.0873  1.0873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.47230370
  -Hartree energ DENC   =      -382.30432626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02723068
  PAW double counting   =       618.00793846     -619.63551095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.04426873
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34338543 eV

  energy without entropy =      -19.34338543  energy(sigma->0) =      -19.34338543


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




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1304: real time      0.1305
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1891: real time      0.1891
    MIXING:  cpu time      0.1749: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time      0.6368: real time      0.6371

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3041020E-05  (-0.1380222E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3283967 magnetization 

 Broyden mixing:
  rms(total) = 0.65267E-03    rms(broyden)= 0.65256E-03
  rms(prec ) = 0.88620E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5421
  2.5496  1.3923  1.3923  0.8339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.47230370
  -Hartree energ DENC   =      -382.30607928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02735476
  PAW double counting   =       618.48826050     -620.11604660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.04242314
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34338239 eV

  energy without entropy =      -19.34338239  energy(sigma->0) =      -19.34338239


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




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1881: real time      0.1881
    MIXING:  cpu time      0.1764: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time      0.6372: real time      0.6374

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3606078E-05  (-0.1583639E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3283800 magnetization 

 Broyden mixing:
  rms(total) = 0.29467E-03    rms(broyden)= 0.29465E-03
  rms(prec ) = 0.49047E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5168
  2.5535  1.9604  1.0634  1.0634  0.9431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.47230370
  -Hartree energ DENC   =      -382.31035903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02758895
  PAW double counting   =       618.68083671     -620.30873538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.03826140
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34337878 eV

  energy without entropy =      -19.34337878  energy(sigma->0) =      -19.34337878


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




--------------------------------------- Iteration     41(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1951: real time      0.1954
    MIXING:  cpu time      0.1778: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time      0.6457: real time      0.6460

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5788115E-05  (-0.1851927E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3284006 magnetization 

 Broyden mixing:
  rms(total) = 0.18523E-03    rms(broyden)= 0.18520E-03
  rms(prec ) = 0.32895E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5521
  2.4190  2.4190  1.3691  1.3691  0.8682  0.8682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.47230370
  -Hartree energ DENC   =      -382.30551390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02730520
  PAW double counting   =       618.67390763     -620.30174535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.04288952
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34338457 eV

  energy without entropy =      -19.34338457  energy(sigma->0) =      -19.34338457


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




--------------------------------------- Iteration     41(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1301: real time      0.1302
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1934: real time      0.1934
    MIXING:  cpu time      0.1793: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time      0.6453: real time      0.6455

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7957776E-05  (-0.8644492E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3283982 magnetization 

 Broyden mixing:
  rms(total) = 0.13400E-03    rms(broyden)= 0.13400E-03
  rms(prec ) = 0.22147E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7395
  3.2629  2.6197  1.6791  1.6791  0.9321  1.0017  1.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.47230370
  -Hartree energ DENC   =      -382.30595772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02732216
  PAW double counting   =       618.64988444     -620.27771599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.04247680
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34339253 eV

  energy without entropy =      -19.34339253  energy(sigma->0) =      -19.34339253


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




--------------------------------------- Iteration     41(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1880: real time      0.1880
    MIXING:  cpu time      0.1812: real time      0.1813
    --------------------------------------------
      LOOP:  cpu time      0.6293: real time      0.6295

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1167643E-04  (-0.1485987E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3283913 magnetization 

 Broyden mixing:
  rms(total) = 0.43546E-04    rms(broyden)= 0.43527E-04
  rms(prec ) = 0.90802E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8758
  4.7928  2.5051  1.8576  1.8576  1.1533  0.9520  0.9520  0.9358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.47230370
  -Hartree energ DENC   =      -382.30731814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02738744
  PAW double counting   =       618.63442973     -620.26227084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.04118377
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34340420 eV

  energy without entropy =      -19.34340420  energy(sigma->0) =      -19.34340420


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




--------------------------------------- Iteration     41(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1926: real time      0.1927
    MIXING:  cpu time      0.1832: real time      0.1833
    --------------------------------------------
      LOOP:  cpu time      0.6483: real time      0.6485

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6304564E-05  (-0.6159495E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3283895 magnetization 

 Broyden mixing:
  rms(total) = 0.54528E-04    rms(broyden)= 0.54524E-04
  rms(prec ) = 0.77544E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9654
  5.3206  2.4693  2.4693  1.7385  1.7385  1.0530  1.0530  0.9230  0.9230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.47230370
  -Hartree energ DENC   =      -382.30772965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02740711
  PAW double counting   =       618.63588404     -620.26373080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.04079258
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34341051 eV

  energy without entropy =      -19.34341051  energy(sigma->0) =      -19.34341051


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




--------------------------------------- Iteration     41(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1944: real time      0.1945
    MIXING:  cpu time      0.1850: real time      0.1850
    --------------------------------------------
      LOOP:  cpu time      0.6518: real time      0.6520

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5425417E-05  (-0.4817837E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3283920 magnetization 

 Broyden mixing:
  rms(total) = 0.25320E-04    rms(broyden)= 0.25318E-04
  rms(prec ) = 0.39832E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1224
  6.9450  3.1284  2.5218  1.8506  1.8506  1.0120  1.0120  1.0507  0.9267  0.9267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.47230370
  -Hartree energ DENC   =      -382.30704331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02736756
  PAW double counting   =       618.65067816     -620.27852559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.04144412
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34341593 eV

  energy without entropy =      -19.34341593  energy(sigma->0) =      -19.34341593


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




--------------------------------------- Iteration     41(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1950: real time      0.1950
    MIXING:  cpu time      0.1870: real time      0.1870
    --------------------------------------------
      LOOP:  cpu time      0.6554: real time      0.6557

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1937133E-05  (-0.1134488E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3283923 magnetization 

 Broyden mixing:
  rms(total) = 0.16729E-04    rms(broyden)= 0.16727E-04
  rms(prec ) = 0.24460E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1877
  7.5678  3.6176  2.5178  1.9085  1.7470  1.7470  1.0564  1.0564  0.9976  0.9244
  0.9244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.47230370
  -Hartree energ DENC   =      -382.30690732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02735854
  PAW double counting   =       618.65223910     -620.28008635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.04157321
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34341787 eV

  energy without entropy =      -19.34341787  energy(sigma->0) =      -19.34341787


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




--------------------------------------- Iteration     41(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1314: real time      0.1314
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1883: real time      0.1884
    MIXING:  cpu time      0.1892: real time      0.1893
    --------------------------------------------
      LOOP:  cpu time      0.6512: real time      0.6514

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1207952E-05  (-0.5117551E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3283917 magnetization 

 Broyden mixing:
  rms(total) = 0.72082E-05    rms(broyden)= 0.72075E-05
  rms(prec ) = 0.11385E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2834
  8.3502  4.2842  2.6699  2.5091  1.8869  1.8869  1.0384  1.0384  0.9806  0.9806
  0.8879  0.8879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.47230370
  -Hartree energ DENC   =      -382.30695602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02735992
  PAW double counting   =       618.64650748     -620.27435359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.04152824
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34341908 eV

  energy without entropy =      -19.34341908  energy(sigma->0) =      -19.34341908


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




--------------------------------------- Iteration     41(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2730: real time      0.2731

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3769874E-06  (-0.1019965E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3283917 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.47230370
  -Hartree energ DENC   =      -382.30697521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02736103
  PAW double counting   =       618.64352435     -620.27136963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.04151137
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34341945 eV

  energy without entropy =      -19.34341945  energy(sigma->0) =      -19.34341945


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2030       2 -43.3679       3 -43.3365       4 -72.5338
 
 
 
 E-fermi :  -5.0313     XC(G=0):  -0.4051     alpha+bet : -0.0982

 val. band max:       -5.3280450193   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6619522486   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6660927707
 Fermi energy:        -5.0313272006

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7062      2.00000
      2     -11.7923      2.00000
      3     -11.6943      2.00000
      4      -5.3280      2.00000
      5      -0.6620      0.00000
      6       0.4054      0.00000
      7       0.6171      0.00000
      8       0.6232      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
 -2.360  -4.072   0.014  -0.000  -0.000
 -4.072  -6.940   0.028  -0.001  -0.000
  0.014   0.028  -0.302  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.330  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.624  -0.681  -0.607   0.015   0.000
 -0.681   0.149   0.113  -0.004  -0.000
 -0.607   0.113   0.102  -0.002  -0.000
  0.015  -0.004  -0.002   0.034   0.000
  0.000  -0.000  -0.000   0.000   0.012


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


    CHARGE:  cpu time      0.2263: real time      0.2265
    FORLOC:  cpu time      0.0262: real time      0.0263
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2893: real time      0.2894
    FORCOR:  cpu time      0.1178: real time      0.1179
    FORHAR:  cpu time      0.0349: real time      0.0348
    MIXING:  cpu time      0.1872: real time      0.1873
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      85.27305    83.49801   -36.29879    -0.15312     0.53525    -0.10200
  Hartree   135.12628   135.10872   112.07187    -0.00162     0.09072    -0.01704
  E(xc)     -30.87398   -30.87594   -31.33285    -0.00014     0.00183    -0.00034
  Local    -283.72827  -282.72432  -173.57858     0.08558    -0.46446     0.08797
  n-local   -23.34251   -23.25643   -25.53060     0.00754     0.00640    -0.00110
  augment     1.17851     1.18827     2.11826     0.00090    -0.00408     0.00077
  Kinetic   116.77096   116.83551   152.38083     0.00450    -0.14433     0.02713
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.53766    -0.09258    -0.03626    -0.05638     0.02132    -0.00461
  in kB       0.49851    -0.08584    -0.03362    -0.05227     0.01977    -0.00427
  external pressure =        0.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.459E-01 -.715E+02 0.170E+01   -.493E-01 0.787E+02 -.192E+01   0.594E-02 -.747E+01 0.170E+00   0.169E-05 -.753E-05 -.100E-05
   -.630E+02 0.361E+02 0.226E+01   0.702E+02 -.402E+02 -.257E+01   -.680E+01 0.389E+01 0.236E+00   -.885E-05 0.399E-05 0.198E-05
   0.628E+02 0.360E+02 0.215E+01   -.698E+02 -.400E+02 -.244E+01   0.674E+01 0.385E+01 0.223E+00   0.874E-05 0.222E-05 0.174E-05
   0.178E+00 -.986E+00 -.394E+01   -.280E+00 0.153E+01 0.693E+01   -.207E-01 0.118E+00 -.280E+01   0.564E-05 -.447E-05 0.388E-05
 -----------------------------------------------------------------------------------------------
   0.721E-01 -.399E+00 0.217E+01   -.233E-14 0.711E-14 0.888E-15   -.721E-01 0.398E+00 -.217E+01   0.723E-05 -.579E-05 0.660E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00019      6.76872      5.98593         0.002622     -0.252210     -0.050699
      6.86257      5.26615      5.97913         0.395549     -0.240082     -0.076045
      5.13638      5.26530      5.98045        -0.275753     -0.173992     -0.070433
      6.00086      5.76010      6.01393        -0.122418      0.666284      0.197177
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000562     -0.000112


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34341945 eV

  energy  without entropy=      -19.34341945  energy(sigma->0) =      -19.34341945
 d Force =-0.6510988E-02[-0.929E-02,-0.373E-02]  d Energy =-0.6421680E-02-0.893E-04
 d Force =-0.7685750E+00[-0.762E+00,-0.775E+00]  d Ewald  =-0.7685546E+00-0.205E-04
 


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


    POTLOK:  cpu time      0.2514: real time      0.2514


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


 stress matrix after NEB project (eV)
      0.53766     -0.05638     -0.00461
     -0.05638     -0.09258      0.02132
     -0.00461      0.02132     -0.03626
  FORCES: max atom, RMS     0.705549    0.473059
  FORCE total and by dimension    0.946119    0.666284
  Stress total and by dimension    0.553418    0.537657
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam      1.762157


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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.4296: real time      0.4297
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time     10.3671: real time     10.3725


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1309: real time      0.1308
     EDDAV:  cpu time      0.0368: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1950: real time      0.1951
    MIXING:  cpu time      0.1705: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.6264: real time      0.6266

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2923993E-02  (-0.5181861E-02)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3258794 magnetization 

 Broyden mixing:
  rms(total) = 0.11975E-01    rms(broyden)= 0.11966E-01
  rms(prec ) = 0.14049E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.39536147
  -Hartree energ DENC   =      -381.73334277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99796987
  PAW double counting   =       618.64585286     -620.27369862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.51173355
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34634307 eV

  energy without entropy =      -19.34634307  energy(sigma->0) =      -19.34634307


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1881: real time      0.1881
    MIXING:  cpu time      0.1723: real time      0.1724
    --------------------------------------------
      LOOP:  cpu time      0.6460: real time      0.6463

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2626865E-03  (-0.1364291E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3264587 magnetization 

 Broyden mixing:
  rms(total) = 0.55883E-02    rms(broyden)= 0.55862E-02
  rms(prec ) = 0.61935E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4581
  1.4581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.39536147
  -Hartree energ DENC   =      -381.51045929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98518914
  PAW double counting   =       616.29491325     -617.91949689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.72483573
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34608038 eV

  energy without entropy =      -19.34608038  energy(sigma->0) =      -19.34608038


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




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1937: real time      0.1939
    MIXING:  cpu time      0.1728: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      0.6523: real time      0.6525

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1957081E-04  (-0.2455016E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3268170 magnetization 

 Broyden mixing:
  rms(total) = 0.27232E-02    rms(broyden)= 0.27223E-02
  rms(prec ) = 0.29399E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4694
  1.4694  1.4694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.39536147
  -Hartree energ DENC   =      -381.42102065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97997080
  PAW double counting   =       614.32143493     -615.94440345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81065159
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34606081 eV

  energy without entropy =      -19.34606081  energy(sigma->0) =      -19.34606081


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




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1881: real time      0.1882
    MIXING:  cpu time      0.1729: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time      0.6225: real time      0.6227

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5080545E-07  (-0.5661482E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3266394 magnetization 

 Broyden mixing:
  rms(total) = 0.11855E-02    rms(broyden)= 0.11855E-02
  rms(prec ) = 0.13419E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5090
  2.4537  1.0366  1.0366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.39536147
  -Hartree energ DENC   =      -381.45902032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98192811
  PAW double counting   =       613.55505871     -615.17814878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.77448772
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34606086 eV

  energy without entropy =      -19.34606086  energy(sigma->0) =      -19.34606086


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




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1306: real time      0.1307
     EDDAV:  cpu time      0.0615: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1922: real time      0.1922
    MIXING:  cpu time      0.1747: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time      0.6526: real time      0.6528

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2670658E-06  (-0.1266794E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3267293 magnetization 

 Broyden mixing:
  rms(total) = 0.19696E-03    rms(broyden)= 0.19670E-03
  rms(prec ) = 0.27181E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4268
  2.3161  1.2952  1.0479  1.0479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.39536147
  -Hartree energ DENC   =      -381.43790608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98070254
  PAW double counting   =       612.86034869     -614.48297189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79484353
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34606113 eV

  energy without entropy =      -19.34606113  energy(sigma->0) =      -19.34606113


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




--------------------------------------- Iteration     42(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1950: real time      0.1950
    MIXING:  cpu time      0.1764: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time      0.6322: real time      0.6325

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1418070E-05  (-0.4545394E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3267162 magnetization 

 Broyden mixing:
  rms(total) = 0.11412E-03    rms(broyden)= 0.11411E-03
  rms(prec ) = 0.16001E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4801
  2.5014  1.9474  1.1864  0.8826  0.8826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.39536147
  -Hartree energ DENC   =      -381.44132032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98092186
  PAW double counting   =       612.88775712     -614.51042604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79160431
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34606255 eV

  energy without entropy =      -19.34606255  energy(sigma->0) =      -19.34606255


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




--------------------------------------- Iteration     42(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1945: real time      0.1946
    MIXING:  cpu time      0.1777: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time      0.6445: real time      0.6447

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1625405E-05  (-0.1416281E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3267160 magnetization 

 Broyden mixing:
  rms(total) = 0.34764E-04    rms(broyden)= 0.34761E-04
  rms(prec ) = 0.80298E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5189
  2.6640  2.1810  1.2384  1.2384  0.8957  0.8957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.39536147
  -Hartree energ DENC   =      -381.44143511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98094168
  PAW double counting   =       612.83667322     -614.45932306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79153005
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34606417 eV

  energy without entropy =      -19.34606417  energy(sigma->0) =      -19.34606417


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




--------------------------------------- Iteration     42(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0615: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1947: real time      0.1947
    MIXING:  cpu time      0.1799: real time      0.1799
    --------------------------------------------
      LOOP:  cpu time      0.6605: real time      0.6607

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1899975E-05  (-0.1100918E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3267127 magnetization 

 Broyden mixing:
  rms(total) = 0.29040E-04    rms(broyden)= 0.29034E-04
  rms(prec ) = 0.57036E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6275
  3.0507  2.4661  1.7839  1.2574  0.9266  0.9537  0.9537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.39536147
  -Hartree energ DENC   =      -381.44218021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98098849
  PAW double counting   =       612.83549429     -614.45815071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79082708
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34606607 eV

  energy without entropy =      -19.34606607  energy(sigma->0) =      -19.34606607


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




--------------------------------------- Iteration     42(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1305: real time      0.1306
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1879: real time      0.1878
    MIXING:  cpu time      0.1810: real time      0.1812
    --------------------------------------------
      LOOP:  cpu time      0.6546: real time      0.6549

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2277617E-05  (-0.1692374E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3267142 magnetization 

 Broyden mixing:
  rms(total) = 0.13603E-04    rms(broyden)= 0.13602E-04
  rms(prec ) = 0.28942E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7903
  4.0845  2.5048  1.8803  1.8803  1.1570  0.9330  0.9330  0.9496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.39536147
  -Hartree energ DENC   =      -381.44169409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98096489
  PAW double counting   =       612.84240196     -614.46505668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79129358
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34606835 eV

  energy without entropy =      -19.34606835  energy(sigma->0) =      -19.34606835


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




--------------------------------------- Iteration     42(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1928: real time      0.1929
    MIXING:  cpu time      0.1830: real time      0.1831
    --------------------------------------------
      LOOP:  cpu time      0.6613: real time      0.6615

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1468812E-05  (-0.9586092E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3267156 magnetization 

 Broyden mixing:
  rms(total) = 0.13086E-04    rms(broyden)= 0.13084E-04
  rms(prec ) = 0.20243E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9344
  5.2524  2.7618  2.3375  1.8093  1.2602  1.1613  0.9264  0.9264  0.9748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.39536147
  -Hartree energ DENC   =      -381.44116417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98093774
  PAW double counting   =       612.84323849     -614.46589089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79180013
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34606982 eV

  energy without entropy =      -19.34606982  energy(sigma->0) =      -19.34606982


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




--------------------------------------- Iteration     42(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2857: real time      0.2858

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7294673E-06  (-0.3795007E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3267156 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.39536147
  -Hartree energ DENC   =      -381.44133806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98094893
  PAW double counting   =       612.84306071     -614.46571625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79163502
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34607055 eV

  energy without entropy =      -19.34607055  energy(sigma->0) =      -19.34607055


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1849       2 -43.3029       3 -43.2816       4 -72.5374
 
 
 
 E-fermi :  -5.0226     XC(G=0):  -0.4066     alpha+bet : -0.0982

 val. band max:       -5.3206211818   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6724530614   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6481681204
 Fermi energy:        -5.0226155797

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6607      2.00000
      2     -11.7495      2.00000
      3     -11.6650      2.00000
      4      -5.3206      2.00000
      5      -0.6725      0.00000
      6       0.4040      0.00000
      7       0.6135      0.00000
      8       0.6186      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
 -2.360  -4.072   0.014  -0.000  -0.000
 -4.072  -6.940   0.028  -0.001  -0.000
  0.014   0.028  -0.303  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.330   0.000
 -0.000  -0.000  -0.000   0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.616  -0.680  -0.603   0.018   0.000
 -0.680   0.149   0.113  -0.004  -0.000
 -0.603   0.113   0.101  -0.002  -0.000
  0.018  -0.004  -0.002   0.034   0.000
  0.000  -0.000  -0.000   0.000   0.012


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


    CHARGE:  cpu time      0.2258: real time      0.2258
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2867: real time      0.2869
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1805: real time      0.1806
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      84.67522    83.00899   -36.28888    -0.13923     0.01970    -0.00451
  Hartree   134.89463   134.78827   111.75814    -0.00928    -0.00471     0.00060
  E(xc)     -30.82294   -30.82676   -31.28419    -0.00031    -0.00011     0.00002
  Local    -283.17397  -282.03647  -173.16791     0.09521    -0.00203     0.00134
  n-local   -23.18848   -23.12747   -25.43687     0.00510    -0.00212     0.00036
  augment     1.17861     1.18661     2.11293     0.00070    -0.00006     0.00002
  Kinetic   116.41201   116.56967   152.13684     0.01301     0.00547    -0.00060
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10867    -0.30356    -0.03634    -0.03481     0.01614    -0.00278
  in kB       0.10076    -0.28146    -0.03369    -0.03227     0.01496    -0.00258
  external pressure =       -0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.516E-01 -.713E+02 0.207E+01   -.540E-01 0.784E+02 -.233E+01   0.685E-02 -.742E+01 0.207E+00   0.100E-05 -.287E-04 -.487E-05
   -.625E+02 0.358E+02 0.211E+01   0.693E+02 -.397E+02 -.239E+01   -.667E+01 0.381E+01 0.216E+00   -.183E-04 0.513E-05 -.938E-05
   0.624E+02 0.357E+02 0.210E+01   -.691E+02 -.396E+02 -.238E+01   0.663E+01 0.378E+01 0.214E+00   0.197E-04 0.490E-05 -.835E-05
   0.915E-01 -.534E+00 -.401E+01   -.156E+00 0.900E+00 0.710E+01   -.194E-01 0.115E+00 -.290E+01   -.140E-05 -.108E-04 -.540E-04
 -----------------------------------------------------------------------------------------------
   0.495E-01 -.288E+00 0.227E+01   -.888E-15 0.666E-14 0.888E-15   -.495E-01 0.287E+00 -.227E+01   0.102E-05 -.295E-04 -.766E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99993      6.77119      5.98155         0.004461     -0.331338     -0.049907
      6.86812      5.26423      5.98168         0.126421     -0.095104     -0.068655
      5.13125      5.26395      5.98168        -0.047352     -0.054621     -0.065254
      6.00070      5.76090      6.01499        -0.083530      0.481063      0.183816
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000503     -0.000169


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34607055 eV

  energy  without entropy=      -19.34607055  energy(sigma->0) =      -19.34607055
 d Force = 0.2662648E-02[ 0.938E-03, 0.439E-02]  d Energy = 0.2651096E-02 0.116E-04
 d Force = 0.1076954E+01[ 0.107E+01, 0.108E+01]  d Ewald  = 0.1076942E+01 0.114E-04
 


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


    POTLOK:  cpu time      0.2506: real time      0.2506


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


 stress matrix after NEB project (eV)
      0.10867     -0.03481     -0.00278
     -0.03481     -0.30356      0.01614
     -0.00278      0.01614     -0.03634
  FORCES: max atom, RMS     0.521716    0.325464
  FORCE total and by dimension    0.650928    0.481063
  Stress total and by dimension    0.328995    0.303559
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature    -19.957832
 OPT: CG step_size      0.100000


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


      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.4239: real time      0.4242
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time      8.4933: real time      8.4976


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0931
    SETDIJ:  cpu time      0.1308: real time      0.1309
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1884: real time      0.1884
    MIXING:  cpu time      0.1711: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      0.6203: real time      0.6205

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4199843E+00  (-0.2656893E+01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3122743 magnetization 

 Broyden mixing:
  rms(total) = 0.13179E+00    rms(broyden)= 0.13153E+00
  rms(prec ) = 0.15204E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75876750
  -Hartree energ DENC   =      -377.75215632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.80215549
  PAW double counting   =       612.84184422     -614.46449827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -96.24544581
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.92608553 eV

  energy without entropy =      -18.92608553  energy(sigma->0) =      -18.92608553


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1303: real time      0.1304
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1980: real time      0.1980
    MIXING:  cpu time      0.1717: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      0.6554: real time      0.6557

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5605347E-02  (-0.4557624E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3208915 magnetization 

 Broyden mixing:
  rms(total) = 0.80937E-01    rms(broyden)= 0.80898E-01
  rms(prec ) = 0.92572E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1168
  1.1168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75876750
  -Hartree energ DENC   =      -376.22877884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.71801640
  PAW double counting   =       597.62479180     -599.22983358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.70790182
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.93169087 eV

  energy without entropy =      -18.93169087  energy(sigma->0) =      -18.93169087


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




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1946: real time      0.1947
    MIXING:  cpu time      0.1727: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      0.6403: real time      0.6406

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1111484E-01  (-0.2260624E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3191311 magnetization 

 Broyden mixing:
  rms(total) = 0.39490E-01    rms(broyden)= 0.39487E-01
  rms(prec ) = 0.44048E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5397
  0.9334  2.1459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75876750
  -Hartree energ DENC   =      -376.49269272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73150890
  PAW double counting   =       591.96367876     -593.57038245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.44470370
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.92057604 eV

  energy without entropy =      -18.92057604  energy(sigma->0) =      -18.92057604


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




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1936: real time      0.1937
    MIXING:  cpu time      0.1739: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time      0.6405: real time      0.6407

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1135392E-02  (-0.1487376E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3187983 magnetization 

 Broyden mixing:
  rms(total) = 0.84006E-02    rms(broyden)= 0.83964E-02
  rms(prec ) = 0.10120E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4443
  2.1817  1.0756  1.0756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75876750
  -Hartree energ DENC   =      -376.49878558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73182654
  PAW double counting   =       585.42748541     -587.03198669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.43999549
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91944064 eV

  energy without entropy =      -18.91944064  energy(sigma->0) =      -18.91944064


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




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1947: real time      0.1947
    MIXING:  cpu time      0.1749: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time      0.6427: real time      0.6428

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2932799E-03  (-0.2667033E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3192058 magnetization 

 Broyden mixing:
  rms(total) = 0.56843E-02    rms(broyden)= 0.56826E-02
  rms(prec ) = 0.63342E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2635
  2.1914  0.8646  0.9990  0.9990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75876750
  -Hartree energ DENC   =      -376.38423160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72581328
  PAW double counting   =       585.15581236     -586.75919373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.54994940
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91973392 eV

  energy without entropy =      -18.91973392  energy(sigma->0) =      -18.91973392


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




--------------------------------------- Iteration     43(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1930: real time      0.1930
    MIXING:  cpu time      0.1764: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time      0.6426: real time      0.6428

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4306630E-04  (-0.5222655E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3190430 magnetization 

 Broyden mixing:
  rms(total) = 0.37833E-02    rms(broyden)= 0.37832E-02
  rms(prec ) = 0.44122E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5364
  2.6104  1.4927  1.4927  1.0431  1.0431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75876750
  -Hartree energ DENC   =      -376.41964157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72767035
  PAW double counting   =       584.88792790     -586.49152051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.51622833
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91977699 eV

  energy without entropy =      -18.91977699  energy(sigma->0) =      -18.91977699


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




--------------------------------------- Iteration     43(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1877: real time      0.1879
    MIXING:  cpu time      0.1783: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time      0.6392: real time      0.6394

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1973892E-03  (-0.4373467E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3190511 magnetization 

 Broyden mixing:
  rms(total) = 0.72341E-03    rms(broyden)= 0.72332E-03
  rms(prec ) = 0.14133E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4754
  2.5765  1.8992  1.0694  1.0694  1.1190  1.1190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75876750
  -Hartree energ DENC   =      -376.41279216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72719405
  PAW double counting   =       583.81874039     -585.42181539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.52331644
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91997438 eV

  energy without entropy =      -18.91997438  energy(sigma->0) =      -18.91997438


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




--------------------------------------- Iteration     43(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0615: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1929: real time      0.1930
    MIXING:  cpu time      0.1791: real time      0.1791
    --------------------------------------------
      LOOP:  cpu time      0.6581: real time      0.6583

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1305421E-03  (-0.2722942E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3190983 magnetization 

 Broyden mixing:
  rms(total) = 0.76178E-03    rms(broyden)= 0.76170E-03
  rms(prec ) = 0.12198E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6363
  2.8942  2.4518  1.5388  1.5388  0.9303  1.0500  1.0500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75876750
  -Hartree energ DENC   =      -376.40199983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72662206
  PAW double counting   =       583.94818149     -585.55121463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.53370918
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.92010492 eV

  energy without entropy =      -18.92010492  energy(sigma->0) =      -18.92010492


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




--------------------------------------- Iteration     43(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1928: real time      0.1928
    MIXING:  cpu time      0.1814: real time      0.1815
    --------------------------------------------
      LOOP:  cpu time      0.6598: real time      0.6600

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1503004E-03  (-0.2848626E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3190962 magnetization 

 Broyden mixing:
  rms(total) = 0.46464E-03    rms(broyden)= 0.46462E-03
  rms(prec ) = 0.66187E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6823
  3.3557  2.5102  1.6684  1.6684  1.1144  1.1144  1.0136  1.0136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75876750
  -Hartree energ DENC   =      -376.39997728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72652493
  PAW double counting   =       584.10402217     -585.70713108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.53570914
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.92025522 eV

  energy without entropy =      -18.92025522  energy(sigma->0) =      -18.92025522


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




--------------------------------------- Iteration     43(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1902: real time      0.1903
    MIXING:  cpu time      0.1832: real time      0.1832
    --------------------------------------------
      LOOP:  cpu time      0.6593: real time      0.6595

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5899670E-04  (-0.9565537E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3190703 magnetization 

 Broyden mixing:
  rms(total) = 0.24552E-03    rms(broyden)= 0.24545E-03
  rms(prec ) = 0.34058E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8857
  5.2729  2.5022  2.1278  1.5137  1.5137  1.0915  1.0915  0.9290  0.9290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75876750
  -Hartree energ DENC   =      -376.40231652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72658010
  PAW double counting   =       584.03068744     -585.63380572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.53347469
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.92031422 eV

  energy without entropy =      -18.92031422  energy(sigma->0) =      -18.92031422


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




--------------------------------------- Iteration     43(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1942: real time      0.1949
    MIXING:  cpu time      0.1852: real time      0.1852
    --------------------------------------------
      LOOP:  cpu time      0.6649: real time      0.6657

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2726206E-04  (-0.2624157E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3190660 magnetization 

 Broyden mixing:
  rms(total) = 0.17930E-03    rms(broyden)= 0.17927E-03
  rms(prec ) = 0.25289E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9947
  6.2224  2.6253  2.0992  1.8128  1.8128  1.1497  1.1497  0.9361  1.0696  1.0696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75876750
  -Hartree energ DENC   =      -376.40179491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72651228
  PAW double counting   =       583.95642364     -585.55951431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.53398335
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.92034148 eV

  energy without entropy =      -18.92034148  energy(sigma->0) =      -18.92034148


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




--------------------------------------- Iteration     43(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1308: real time      0.1309
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1894: real time      0.1894
    MIXING:  cpu time      0.1876: real time      0.1877
    --------------------------------------------
      LOOP:  cpu time      0.6501: real time      0.6503

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1815053E-04  (-0.1268163E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3190746 magnetization 

 Broyden mixing:
  rms(total) = 0.60638E-04    rms(broyden)= 0.60627E-04
  rms(prec ) = 0.10290E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1092
  7.4198  3.1031  2.4871  1.8126  1.8126  1.3469  1.1264  1.1264  1.0148  1.0148
  0.9372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75876750
  -Hartree energ DENC   =      -376.39969760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72641159
  PAW double counting   =       583.97407594     -585.57716686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.53599787
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.92035963 eV

  energy without entropy =      -18.92035963  energy(sigma->0) =      -18.92035963


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




--------------------------------------- Iteration     43(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1888
    MIXING:  cpu time      0.1897: real time      0.1897
    --------------------------------------------
      LOOP:  cpu time      0.6511: real time      0.6514

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7227242E-05  (-0.4682004E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3190765 magnetization 

 Broyden mixing:
  rms(total) = 0.93308E-04    rms(broyden)= 0.93305E-04
  rms(prec ) = 0.10739E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1131
  7.7275  3.4086  2.5357  1.8688  1.7521  1.7521  1.1610  1.1610  1.0588  1.0588
  0.9367  0.9367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75876750
  -Hartree energ DENC   =      -376.39900339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72638070
  PAW double counting   =       583.97969303     -585.58278522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.53666714
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.92036686 eV

  energy without entropy =      -18.92036686  energy(sigma->0) =      -18.92036686


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




--------------------------------------- Iteration     43(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1317: real time      0.1317
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1954: real time      0.1955
    MIXING:  cpu time      0.1924: real time      0.1924
    --------------------------------------------
      LOOP:  cpu time      0.6498: real time      0.6500

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3734172E-05  (-0.6518729E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3190770 magnetization 

 Broyden mixing:
  rms(total) = 0.29207E-04    rms(broyden)= 0.29206E-04
  rms(prec ) = 0.44062E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2997
  8.5549  4.7017  2.7961  2.5427  1.7773  1.7773  1.4602  1.1381  1.1381  1.0347
  1.0347  0.9408  0.9997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75876750
  -Hartree energ DENC   =      -376.39894124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72637842
  PAW double counting   =       583.98751134     -585.59060367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.53673061
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.92037059 eV

  energy without entropy =      -18.92037059  energy(sigma->0) =      -18.92037059


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




--------------------------------------- Iteration     43(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1308: real time      0.1309
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1932: real time      0.1932
    MIXING:  cpu time      0.1949: real time      0.1949
    --------------------------------------------
      LOOP:  cpu time      0.6613: real time      0.6614

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2676401E-05  (-0.9862868E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3190748 magnetization 

 Broyden mixing:
  rms(total) = 0.54586E-04    rms(broyden)= 0.54585E-04
  rms(prec ) = 0.57133E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2970
  8.9319  4.9916  2.8645  2.4156  1.8142  1.8142  1.8466  1.1893  1.1893  1.1050
  1.1050  0.9752  0.9752  0.9404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75876750
  -Hartree energ DENC   =      -376.39950832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72641125
  PAW double counting   =       583.99472878     -585.59782814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.53619200
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.92037327 eV

  energy without entropy =      -18.92037327  energy(sigma->0) =      -18.92037327


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




--------------------------------------- Iteration     43(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1305: real time      0.1306
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2856: real time      0.2859

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6835880E-06  (-0.1013106E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3190748 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75876750
  -Hartree energ DENC   =      -376.39939576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72640082
  PAW double counting   =       583.98299941     -585.58609338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.53630022
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.92037395 eV

  energy without entropy =      -18.92037395  energy(sigma->0) =      -18.92037395


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.2233       2 -43.8774       3 -43.4264       4 -72.6132
 
 
 
 E-fermi :  -5.0573     XC(G=0):  -0.4129     alpha+bet : -0.0982

 val. band max:       -5.2969559296   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7802775985   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.5166783311
 Fermi energy:        -5.0572937873

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4842      2.00000
      2     -12.2160      2.00000
      3     -10.7710      2.00000
      4      -5.2970      2.00000
      5      -0.7803      0.00000
      6       0.3235      0.00000
      7       0.5786      0.00000
      8       0.6064      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
 -2.354  -4.060   0.010  -0.000  -0.000
 -4.060  -6.914   0.018  -0.001  -0.000
  0.010   0.018  -0.319  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.338   0.000
 -0.000  -0.000  -0.000   0.000  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.950  -0.546  -0.383   0.016   0.005
 -0.546   0.115   0.073  -0.004  -0.001
 -0.383   0.073   0.050  -0.002  -0.001
  0.016  -0.004  -0.002   0.018   0.000
  0.005  -0.001  -0.001   0.000   0.006


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


    CHARGE:  cpu time      0.2259: real time      0.2260
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2872: real time      0.2872
    FORCOR:  cpu time      0.1170: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1938: real time      0.1938
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      94.77737    66.93259   -35.95123    -2.27573     0.50225    -0.19215
  Hartree   134.10046   132.27489   110.02382    -0.15862    -0.10026     0.01241
  E(xc)     -30.52005   -30.59509   -31.01798    -0.00476    -0.00203     0.00035
  Local    -288.47723  -268.61858  -171.17279     1.53357    -0.12995     0.07741
  n-local   -22.91644   -21.90512   -24.98390     0.08263    -0.05062     0.01227
  augment     1.11392     1.21066     2.09779     0.01293    -0.00050     0.00089
  Kinetic   113.54151   116.43246   150.84465     0.19669     0.11187    -0.01124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.75314    -4.13459    -0.02605    -0.61329     0.33077    -0.10006
  in kB       1.62549    -3.83353    -0.02415    -0.56863     0.30668    -0.09277
  external pressure =       -0.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.700E+00 -.614E+02 0.257E+01   -.659E+00 0.620E+02 -.263E+01   0.739E-01 -.486E+01 0.187E+00   0.314E-05 -.181E-04 0.649E-05
   -.667E+02 0.332E+02 0.365E+01   0.765E+02 -.383E+02 -.433E+01   -.788E+01 0.378E+01 0.407E+00   -.210E-04 -.107E-04 0.103E-04
   0.648E+02 0.314E+02 0.340E+01   -.721E+02 -.351E+02 -.390E+01   0.709E+01 0.327E+01 0.348E+00   0.238E-04 -.123E-04 0.894E-05
   0.222E+01 -.721E+01 -.589E+01   -.379E+01 0.114E+02 0.109E+02   -.294E+00 0.184E+01 -.467E+01   0.196E-04 -.134E-03 0.946E-04
 -----------------------------------------------------------------------------------------------
   0.101E+01 -.402E+01 0.373E+01   0.533E-14 0.178E-14 -.178E-14   -.101E+01 0.402E+01 -.373E+01   0.256E-04 -.175E-03 0.120E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99879      6.83852      5.97533         0.114611     -4.238713      0.129682
      6.87207      5.26749      5.97716         1.916925     -1.304558     -0.273820
      5.11665      5.26237      5.97703        -0.162830     -0.503624     -0.153161
      6.01249      5.69189      6.03054        -1.868706      6.046895      0.297298
 -----------------------------------------------------------------------------------
    total drift:                               -0.000103     -0.000298      0.000091


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.92037395 eV

  energy  without entropy=      -18.92037395  energy(sigma->0) =      -18.92037395
 d Force =-0.3821616E+00[-0.713E+00,-0.517E-01]  d Energy =-0.4256966E+00 0.435E-01
 d Force = 0.5712870E+01[ 0.485E+01, 0.658E+01]  d Ewald  = 0.5636594E+01 0.763E-01
 


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


    POTLOK:  cpu time      0.2511: real time      0.2511


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


 stress matrix after NEB project (eV)
      1.75314     -0.61329     -0.10006
     -0.61329     -4.13459      0.33077
     -0.10006      0.33077     -0.02605
  FORCES: max atom, RMS     6.336039    3.996783
  FORCE total and by dimension    7.993566    6.046895
  Stress total and by dimension    4.600007    4.134587
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0015
    WAVPRE:  cpu time      0.4353: real time      0.4354
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time     11.8027: real time     11.8089


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0930
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0369: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1892: real time      0.1894
    MIXING:  cpu time      0.1710: real time      0.1710
    --------------------------------------------
      LOOP:  cpu time      0.6212: real time      0.6215

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3476567E-02  (-0.3328330E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3193569 magnetization 

 Broyden mixing:
  rms(total) = 0.90130E-02    rms(broyden)= 0.87459E-02
  rms(prec ) = 0.10296E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.79986817
  -Hartree energ DENC   =      -376.40557009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72645815
  PAW double counting   =       583.98150735     -585.58459975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.56780820
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91689670 eV

  energy without entropy =      -18.91689670  energy(sigma->0) =      -18.91689670


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1896: real time      0.1897
    MIXING:  cpu time      0.1717: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      0.6354: real time      0.6356

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1881779E-04  (-0.2177898E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3194454 magnetization 

 Broyden mixing:
  rms(total) = 0.69928E-02    rms(broyden)= 0.69829E-02
  rms(prec ) = 0.82555E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0296
  1.0296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.79986817
  -Hartree energ DENC   =      -376.42059219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72730558
  PAW double counting   =       584.03397901     -585.63743428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.55325185
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91687788 eV

  energy without entropy =      -18.91687788  energy(sigma->0) =      -18.91687788


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




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1307: real time      0.1308
     EDDAV:  cpu time      0.0489: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1875: real time      0.1875
    MIXING:  cpu time      0.1726: real time      0.1726
    --------------------------------------------
      LOOP:  cpu time      0.6331: real time      0.6333

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8307714E-04  (-0.1925798E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3193805 magnetization 

 Broyden mixing:
  rms(total) = 0.31496E-02    rms(broyden)= 0.31491E-02
  rms(prec ) = 0.37710E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5127
  0.9924  2.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.79986817
  -Hartree energ DENC   =      -376.43534697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72807201
  PAW double counting   =       584.15777850     -585.76161285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.53880134
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91679481 eV

  energy without entropy =      -18.91679481  energy(sigma->0) =      -18.91679481


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




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1308: real time      0.1309
     EDDAV:  cpu time      0.0487: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1895: real time      0.1895
    MIXING:  cpu time      0.1729: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      0.6355: real time      0.6360

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1679709E-04  (-0.1060099E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3193943 magnetization 

 Broyden mixing:
  rms(total) = 0.88358E-03    rms(broyden)= 0.88354E-03
  rms(prec ) = 0.12372E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5787
  2.2090  1.0897  1.4373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.79986817
  -Hartree energ DENC   =      -376.43530181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72807400
  PAW double counting   =       584.22294419     -585.82694360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.53866664
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91677801 eV

  energy without entropy =      -18.91677801  energy(sigma->0) =      -18.91677801


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




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1948: real time      0.1949
    MIXING:  cpu time      0.1747: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time      0.6425: real time      0.6428

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5161691E-05  (-0.9321028E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3193909 magnetization 

 Broyden mixing:
  rms(total) = 0.43305E-03    rms(broyden)= 0.43269E-03
  rms(prec ) = 0.72245E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6264
  2.7583  0.8703  1.4385  1.4385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.79986817
  -Hartree energ DENC   =      -376.43615799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72814598
  PAW double counting   =       584.31364886     -585.91770324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.53782230
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91677285 eV

  energy without entropy =      -18.91677285  energy(sigma->0) =      -18.91677285


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




--------------------------------------- Iteration     44(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1310: real time      0.1311
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2733: real time      0.2735

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9400556E-06  (-0.1056273E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3193909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.79986817
  -Hartree energ DENC   =      -376.43762127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72822988
  PAW double counting   =       584.36043219     -585.96451606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.53641438
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91677379 eV

  energy without entropy =      -18.91677379  energy(sigma->0) =      -18.91677379


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.2242       2 -43.8805       3 -43.4287       4 -72.6110
 
 
 
 E-fermi :  -5.0561     XC(G=0):  -0.4205     alpha+bet : -0.0982

 val. band max:       -5.2912871894   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7784179748   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.5128692145
 Fermi energy:        -5.0561332395

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4816      2.00000
      2     -12.2212      2.00000
      3     -10.7741      2.00000
      4      -5.2913      2.00000
      5      -0.7784      0.00000
      6       0.3082      0.00000
      7       0.5760      0.00000
      8       0.6071      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
 -2.354  -4.060   0.010  -0.000  -0.000
 -4.060  -6.914   0.018  -0.001  -0.000
  0.010   0.018  -0.319  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.338   0.000
 -0.000  -0.000  -0.000   0.000  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.950  -0.546  -0.384   0.013   0.005
 -0.546   0.115   0.073  -0.003  -0.001
 -0.384   0.073   0.050  -0.001  -0.001
  0.013  -0.003  -0.001   0.018   0.000
  0.005  -0.001  -0.001   0.000   0.006


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


    CHARGE:  cpu time      0.2286: real time      0.2286
    FORLOC:  cpu time      0.0261: real time      0.0261
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2871: real time      0.2872
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1715: real time      0.1717
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      94.94134    67.03406   -36.17556    -2.28172     0.37932    -0.15089
  Hartree   134.13755   132.30474   109.99403    -0.15926    -0.08252     0.00984
  E(xc)     -30.52125   -30.59651   -31.02072    -0.00478    -0.00167     0.00028
  Local    -288.62413  -268.72046  -170.98427     1.53761    -0.08691     0.06058
  n-local   -22.92962   -21.91822   -25.00099     0.08269    -0.04034     0.00964
  augment     1.11373     1.21102     2.10096     0.01299    -0.00024     0.00072
  Kinetic   113.51890   116.41632   150.92044     0.19707     0.09373    -0.00895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.77011    -4.13545    -0.03251    -0.61541     0.26138    -0.07877
  in kB       1.64122    -3.83433    -0.03014    -0.57060     0.24234    -0.07304
  external pressure =       -0.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.701E+00 -.614E+02 0.203E+01   -.660E+00 0.620E+02 -.208E+01   0.740E-01 -.486E+01 0.148E+00   -.142E-05 -.128E-03 0.944E-03
   -.668E+02 0.332E+02 0.286E+01   0.766E+02 -.383E+02 -.340E+01   -.789E+01 0.378E+01 0.320E+00   -.142E-03 0.802E-04 0.887E-03
   0.649E+02 0.314E+02 0.267E+01   -.721E+02 -.352E+02 -.306E+01   0.710E+01 0.327E+01 0.273E+00   0.135E-03 0.775E-04 0.898E-03
   0.222E+01 -.723E+01 -.463E+01   -.380E+01 0.115E+02 0.854E+01   -.294E+00 0.184E+01 -.368E+01   -.156E-04 0.795E-04 0.180E-02
 -----------------------------------------------------------------------------------------------
   0.101E+01 -.403E+01 0.293E+01   -.888E-15 0.711E-14 0.000E+00   -.101E+01 0.403E+01 -.294E+01   -.249E-04 0.109E-03 0.453E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99879      6.83882      5.97829         0.114840     -4.242200      0.102434
      6.87234      5.26734      5.97999         1.929252     -1.311551     -0.216196
      5.11638      5.26222      5.97988        -0.169981     -0.508158     -0.121181
      6.01249      5.69188      6.02189        -1.874111      6.061908      0.234943
 -----------------------------------------------------------------------------------
    total drift:                               -0.000092     -0.000309      0.000423


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.91677379 eV

  energy  without entropy=      -18.91677379  energy(sigma->0) =      -18.91677379
 d Force =-0.3534035E-02[-0.317E-02,-0.389E-02]  d Energy =-0.3600164E-02 0.661E-04
 d Force =-0.4109584E-01[-0.277E-01,-0.545E-01]  d Ewald  =-0.4110067E-01 0.483E-05
 


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


    POTLOK:  cpu time      0.2508: real time      0.2508


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


 stress matrix after NEB project (eV)
      1.77011     -0.61541     -0.07877
     -0.61541     -4.13545      0.26138
     -0.07877      0.26138     -0.03251
  FORCES: max atom, RMS     6.349348    4.003901
  FORCE total and by dimension    8.007802    6.061908
  Stress total and by dimension    4.598126    4.135446
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0012
    WAVPRE:  cpu time      0.4287: real time      0.4289
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      5.1954: real time      5.1989


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0370: real time      0.0371
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1944: real time      0.1944
    MIXING:  cpu time      0.1704: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time      0.6258: real time      0.6259

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2384338E-01  (-0.3957976E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3185004 magnetization 

 Broyden mixing:
  rms(total) = 0.10897E-01    rms(broyden)= 0.10667E-01
  rms(prec ) = 0.12339E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.56338278
  -Hartree energ DENC   =      -376.34401811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72309041
  PAW double counting   =       584.34876238     -585.95279888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.41228247
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.94061622 eV

  energy without entropy =      -18.94061622  energy(sigma->0) =      -18.94061622


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1304: real time      0.1305
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1926: real time      0.1927
    MIXING:  cpu time      0.1711: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      0.6364: real time      0.6368

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1002859E-03  (-0.3526001E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3186629 magnetization 

 Broyden mixing:
  rms(total) = 0.79802E-02    rms(broyden)= 0.79721E-02
  rms(prec ) = 0.92597E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0814
  1.0814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.56338278
  -Hartree energ DENC   =      -376.28387363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.71968142
  PAW double counting   =       584.02357416     -585.62644241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.47028650
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.94071651 eV

  energy without entropy =      -18.94071651  energy(sigma->0) =      -18.94071651


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1948: real time      0.1948
    MIXING:  cpu time      0.1727: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      0.6399: real time      0.6401

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5709178E-04  (-0.2230895E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3187232 magnetization 

 Broyden mixing:
  rms(total) = 0.36458E-02    rms(broyden)= 0.36452E-02
  rms(prec ) = 0.42237E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5393
  0.9963  2.0822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.56338278
  -Hartree energ DENC   =      -376.26932306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.71875400
  PAW double counting   =       583.52756610     -585.12984168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.48444523
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.94065942 eV

  energy without entropy =      -18.94065942  energy(sigma->0) =      -18.94065942


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




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1935: real time      0.1936
    MIXING:  cpu time      0.1736: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      0.6399: real time      0.6401

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1118467E-04  (-0.1291177E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3187226 magnetization 

 Broyden mixing:
  rms(total) = 0.98779E-03    rms(broyden)= 0.98770E-03
  rms(prec ) = 0.12596E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6282
  1.0607  2.2442  1.5797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.56338278
  -Hartree energ DENC   =      -376.26823718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.71854966
  PAW double counting   =       583.12026127     -584.72217145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.48570336
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.94067060 eV

  energy without entropy =      -18.94067060  energy(sigma->0) =      -18.94067060


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




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1952: real time      0.1953
    MIXING:  cpu time      0.1752: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      0.6434: real time      0.6437

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8618393E-06  (-0.1360026E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3187228 magnetization 

 Broyden mixing:
  rms(total) = 0.41688E-03    rms(broyden)= 0.41651E-03
  rms(prec ) = 0.61855E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6235
  2.6521  0.9102  1.4658  1.4658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.56338278
  -Hartree energ DENC   =      -376.26933048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.71858662
  PAW double counting   =       582.93828391     -584.54011828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.48472195
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.94066974 eV

  energy without entropy =      -18.94066974  energy(sigma->0) =      -18.94066974


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




--------------------------------------- Iteration     45(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0933
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2723: real time      0.2725

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7778342E-06  (-0.7812329E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3187228 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.56338278
  -Hartree energ DENC   =      -376.26780839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.71850875
  PAW double counting   =       582.88992052     -584.49172419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.48619766
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.94067052 eV

  energy without entropy =      -18.94067052  energy(sigma->0) =      -18.94067052


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.2362       2 -43.8301       3 -43.4128       4 -72.6110
 
 
 
 E-fermi :  -5.0537     XC(G=0):  -0.4147     alpha+bet : -0.0982

 val. band max:       -5.2944865921   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7777897454   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.5166968467
 Fermi energy:        -5.0537392816

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4722      2.00000
      2     -12.1895      2.00000
      3     -10.7869      2.00000
      4      -5.2945      2.00000
      5      -0.7778      0.00000
      6       0.3171      0.00000
      7       0.5799      0.00000
      8       0.6069      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
 -2.355  -4.060   0.010  -0.000  -0.000
 -4.060  -6.914   0.018  -0.001  -0.000
  0.010   0.018  -0.319  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.337   0.000
 -0.000  -0.000  -0.000   0.000  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.963  -0.549  -0.387   0.019   0.005
 -0.549   0.116   0.073  -0.004  -0.001
 -0.387   0.073   0.051  -0.002  -0.001
  0.019  -0.004  -0.002   0.018   0.000
  0.005  -0.001  -0.001   0.000   0.006


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


    CHARGE:  cpu time      0.2297: real time      0.2297
    FORLOC:  cpu time      0.0262: real time      0.0263
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2875: real time      0.2875
    FORCOR:  cpu time      0.1170: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1715: real time      0.1715
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      94.30070    67.23357   -35.97092    -2.14646    -0.24499     0.13071
  Hartree   134.04433   132.25068   109.97353    -0.15134    -0.25029     0.06589
  E(xc)     -30.51203   -30.58536   -31.00964    -0.00457    -0.00492     0.00146
  Local    -288.14876  -268.80027  -171.08902     1.45396     0.55731    -0.19974
  n-local   -22.87620   -21.89629   -24.96427     0.07788    -0.07021     0.01547
  augment     1.11625     1.20944     2.09627     0.01195     0.00587    -0.00152
  Kinetic   113.51008   116.34144   150.79915     0.18817     0.35224    -0.09600
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.56797    -4.11319    -0.03131    -0.57040     0.34502    -0.08373
  in kB       1.45380    -3.81369    -0.02903    -0.52887     0.31990    -0.07763
  external pressure =       -0.80 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.660E+00 -.615E+02 0.298E+01   -.622E+00 0.622E+02 -.305E+01   0.701E-01 -.490E+01 0.221E+00   0.655E-04 -.149E-03 -.100E-02
   -.665E+02 0.332E+02 0.319E+01   0.760E+02 -.382E+02 -.379E+01   -.779E+01 0.375E+01 0.352E+00   0.243E-03 -.159E-03 -.738E-03
   0.647E+02 0.315E+02 0.327E+01   -.718E+02 -.352E+02 -.375E+01   0.706E+01 0.328E+01 0.335E+00   -.540E-04 -.122E-03 -.835E-03
   0.207E+01 -.706E+01 -.573E+01   -.353E+01 0.112E+02 0.106E+02   -.266E+00 0.175E+01 -.462E+01   -.336E-03 0.113E-02 -.236E-02
 -----------------------------------------------------------------------------------------------
   0.931E+00 -.389E+01 0.371E+01   0.102E-13 -.178E-14 -.178E-14   -.931E+00 0.389E+01 -.371E+01   -.813E-04 0.702E-03 -.494E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99883      6.83766      5.96797         0.108014     -4.192244      0.154883
      6.87363      5.26659      5.98282         1.741470     -1.215289     -0.245570
      5.11587      5.26184      5.97877        -0.119487     -0.473654     -0.145087
      6.01167      5.69418      6.03052        -1.729997      5.881187      0.235773
 -----------------------------------------------------------------------------------
    total drift:                               -0.000088     -0.000474     -0.000267


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.94067052 eV

  energy  without entropy=      -18.94067052  energy(sigma->0) =      -18.94067052
 d Force = 0.2386756E-01[ 0.231E-01, 0.246E-01]  d Energy = 0.2389673E-01-0.292E-04
 d Force = 0.2365012E+00[ 0.249E+00, 0.224E+00]  d Ewald  = 0.2364854E+00 0.158E-04
 


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


    POTLOK:  cpu time      0.2515: real time      0.2515


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


 stress matrix after NEB project (eV)
      1.56797     -0.57040     -0.08373
     -0.57040     -4.11319      0.34502
     -0.08373      0.34502     -0.03131
  FORCES: max atom, RMS     6.134887    3.875469
  FORCE total and by dimension    7.750937    5.881187
  Stress total and by dimension    4.503403    4.113186
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0015
    WAVPRE:  cpu time      0.4243: real time      0.4245
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      5.2099: real time      5.2135


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0937
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0371: real time      0.0371
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1901: real time      0.1901
    MIXING:  cpu time      0.1709: real time      0.1710
    --------------------------------------------
      LOOP:  cpu time      0.6224: real time      0.6227

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8644736E-01  (-0.4496017E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3211464 magnetization 

 Broyden mixing:
  rms(total) = 0.18817E-01    rms(broyden)= 0.18785E-01
  rms(prec ) = 0.21175E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.44165825
  -Hartree energ DENC   =      -376.64014865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73982402
  PAW double counting   =       582.91257210     -584.51441714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.92695863
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.85422238 eV

  energy without entropy =      -18.85422238  energy(sigma->0) =      -18.85422238


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1885: real time      0.1886
    MIXING:  cpu time      0.1715: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      0.6340: real time      0.6342

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2665351E-03  (-0.9532779E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3207158 magnetization 

 Broyden mixing:
  rms(total) = 0.12594E-01    rms(broyden)= 0.12589E-01
  rms(prec ) = 0.14239E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1555
  1.1555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.44165825
  -Hartree energ DENC   =      -376.80789995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.74969288
  PAW double counting   =       585.43885918     -587.04412027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.76592668
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.85448891 eV

  energy without entropy =      -18.85448891  energy(sigma->0) =      -18.85448891


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0615: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1933: real time      0.1933
    MIXING:  cpu time      0.1732: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      0.6534: real time      0.6536

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2495633E-03  (-0.6589341E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3203008 magnetization 

 Broyden mixing:
  rms(total) = 0.55729E-02    rms(broyden)= 0.55718E-02
  rms(prec ) = 0.61256E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4665
  1.1592  1.7738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.44165825
  -Hartree energ DENC   =      -376.88888474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75465721
  PAW double counting   =       586.63855413     -588.24557945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.68789242
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.85423935 eV

  energy without entropy =      -18.85423935  energy(sigma->0) =      -18.85423935


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




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0937
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1895: real time      0.1895
    MIXING:  cpu time      0.1742: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time      0.6505: real time      0.6508

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1443198E-05  (-0.1780614E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3204116 magnetization 

 Broyden mixing:
  rms(total) = 0.16414E-02    rms(broyden)= 0.16412E-02
  rms(prec ) = 0.17691E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4872
  2.3361  1.0628  1.0628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.44165825
  -Hartree energ DENC   =      -376.86841602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75387267
  PAW double counting   =       587.19217172     -588.79944470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.70732751
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.85423791 eV

  energy without entropy =      -18.85423791  energy(sigma->0) =      -18.85423791


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




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1314: real time      0.1314
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1930: real time      0.1932
    MIXING:  cpu time      0.1747: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time      0.6295: real time      0.6298

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1201386E-04  (-0.1801631E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3203603 magnetization 

 Broyden mixing:
  rms(total) = 0.62785E-03    rms(broyden)= 0.62780E-03
  rms(prec ) = 0.75580E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3519
  2.3014  1.1631  1.1631  0.7799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.44165825
  -Hartree energ DENC   =      -376.87610710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75440894
  PAW double counting   =       587.65640441     -589.26406901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69979309
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.85424992 eV

  energy without entropy =      -18.85424992  energy(sigma->0) =      -18.85424992


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




--------------------------------------- Iteration     46(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1898: real time      0.1899
    MIXING:  cpu time      0.1764: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time      0.6528: real time      0.6530

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4892365E-05  (-0.2248856E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3203520 magnetization 

 Broyden mixing:
  rms(total) = 0.42144E-03    rms(broyden)= 0.42141E-03
  rms(prec ) = 0.51689E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4757
  2.6005  1.4810  1.4810  0.9080  0.9080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.44165825
  -Hartree energ DENC   =      -376.87703593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75444145
  PAW double counting   =       587.66517455     -589.27285021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69889060
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.85425481 eV

  energy without entropy =      -18.85425481  energy(sigma->0) =      -18.85425481


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




--------------------------------------- Iteration     46(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1318: real time      0.1320
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1899: real time      0.1899
    MIXING:  cpu time      0.1780: real time      0.1781
    --------------------------------------------
      LOOP:  cpu time      0.6300: real time      0.6302

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7063809E-05  (-0.8352263E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3203592 magnetization 

 Broyden mixing:
  rms(total) = 0.13595E-03    rms(broyden)= 0.13594E-03
  rms(prec ) = 0.22774E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4460
  2.5501  1.7966  1.3409  1.0916  0.9483  0.9483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.44165825
  -Hartree energ DENC   =      -376.87476410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75431195
  PAW double counting   =       587.71782938     -589.32551691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.70102813
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.85426188 eV

  energy without entropy =      -18.85426188  energy(sigma->0) =      -18.85426188


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




--------------------------------------- Iteration     46(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1316: real time      0.1317
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1884: real time      0.1884
    MIXING:  cpu time      0.1797: real time      0.1798
    --------------------------------------------
      LOOP:  cpu time      0.6421: real time      0.6424

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6298311E-05  (-0.6071875E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3203687 magnetization 

 Broyden mixing:
  rms(total) = 0.89733E-04    rms(broyden)= 0.89715E-04
  rms(prec ) = 0.16562E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5955
  2.9943  2.3974  1.4416  1.4416  0.9585  0.9675  0.9675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.44165825
  -Hartree energ DENC   =      -376.87223960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75415864
  PAW double counting   =       587.69392930     -589.30157905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.70344339
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.85426817 eV

  energy without entropy =      -18.85426817  energy(sigma->0) =      -18.85426817


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




--------------------------------------- Iteration     46(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1892: real time      0.1893
    MIXING:  cpu time      0.1812: real time      0.1813
    --------------------------------------------
      LOOP:  cpu time      0.6442: real time      0.6444

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1001819E-04  (-0.1178832E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3203645 magnetization 

 Broyden mixing:
  rms(total) = 0.94271E-04    rms(broyden)= 0.94269E-04
  rms(prec ) = 0.11308E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6525
  3.4182  2.4730  1.7064  1.7064  0.9371  0.9371  1.0584  0.9832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.44165825
  -Hartree energ DENC   =      -376.87232884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75415496
  PAW double counting   =       587.66228887     -589.26992685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.70337225
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.85427819 eV

  energy without entropy =      -18.85427819  energy(sigma->0) =      -18.85427819


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




--------------------------------------- Iteration     46(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0615: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1953: real time      0.1953
    MIXING:  cpu time      0.1842: real time      0.1842
    --------------------------------------------
      LOOP:  cpu time      0.6660: real time      0.6662

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3631922E-05  (-0.2426913E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3203631 magnetization 

 Broyden mixing:
  rms(total) = 0.48261E-04    rms(broyden)= 0.48259E-04
  rms(prec ) = 0.62121E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9830
  5.8869  2.6462  2.3802  1.6349  1.3900  0.9648  0.9648  1.0148  0.9642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.44165825
  -Hartree energ DENC   =      -376.87261265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75417581
  PAW double counting   =       587.66760166     -589.27524764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.70310493
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.85428182 eV

  energy without entropy =      -18.85428182  energy(sigma->0) =      -18.85428182


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




--------------------------------------- Iteration     46(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1316: real time      0.1317
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1935: real time      0.1935
    MIXING:  cpu time      0.1864: real time      0.1864
    --------------------------------------------
      LOOP:  cpu time      0.6539: real time      0.6541

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2451491E-05  (-0.1822598E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3203648 magnetization 

 Broyden mixing:
  rms(total) = 0.41403E-04    rms(broyden)= 0.41402E-04
  rms(prec ) = 0.46832E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9628
  6.2705  2.6880  2.2278  1.7330  1.7330  0.9537  0.9537  1.0564  1.0564  0.9556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.44165825
  -Hartree energ DENC   =      -376.87231016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75416154
  PAW double counting   =       587.68314211     -589.29079521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.70338848
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.85428428 eV

  energy without entropy =      -18.85428428  energy(sigma->0) =      -18.85428428


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




--------------------------------------- Iteration     46(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2725: real time      0.2726

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9121314E-06  (-0.2932614E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3203648 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.44165825
  -Hartree energ DENC   =      -376.87233557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75415938
  PAW double counting   =       587.68766133     -589.29531669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.70335957
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.85428519 eV

  energy without entropy =      -18.85428519  energy(sigma->0) =      -18.85428519


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.1940       2 -44.0719       3 -43.4244       4 -72.6194
 
 
 
 E-fermi :  -5.0679     XC(G=0):  -0.4141     alpha+bet : -0.0982

 val. band max:       -5.3031255060   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7822228612   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.5209026448
 Fermi energy:        -5.0679320356

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.5233      2.00000
      2     -12.2939      2.00000
      3     -10.7314      2.00000
      4      -5.3031      2.00000
      5      -0.7822      0.00000
      6       0.3194      0.00000
      7       0.5737      0.00000
      8       0.6062      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
 -2.354  -4.059   0.009  -0.000  -0.000
 -4.059  -6.913   0.018  -0.001  -0.000
  0.009   0.018  -0.320  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.338   0.000
 -0.000  -0.000  -0.000   0.000  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.919  -0.538  -0.376   0.017   0.007
 -0.538   0.113   0.071  -0.004  -0.001
 -0.376   0.071   0.049  -0.002  -0.001
  0.017  -0.004  -0.002   0.017   0.000
  0.007  -0.001  -0.001   0.000   0.005


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


    CHARGE:  cpu time      0.2245: real time      0.2246
    FORLOC:  cpu time      0.0261: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2875: real time      0.2876
    FORCOR:  cpu time      0.1170: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1820: real time      0.1820
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      96.13720    66.26088   -35.95645    -3.11670     0.31980    -0.11735
  Hartree   134.29150   132.37883   110.20198    -0.21098    -0.15252     0.04388
  E(xc)     -30.54887   -30.62812   -31.04729    -0.00624    -0.00305     0.00106
  Local    -289.42522  -268.25518  -171.41900     2.07232     0.06506    -0.02661
  n-local   -23.04505   -21.95484   -25.05208     0.11324    -0.06003     0.01894
  augment     1.10656     1.21469     2.10379     0.01877     0.00119     0.00023
  Kinetic   113.67440   116.71876   151.00927     0.25882     0.19125    -0.05761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.32411    -4.13137    -0.02618    -0.87077     0.36169    -0.13745
  in kB       2.15488    -3.83055    -0.02427    -0.80737     0.33536    -0.12744
  external pressure =       -0.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.933E+00 -.610E+02 0.265E+01   -.874E+00 0.614E+02 -.270E+01   0.977E-01 -.477E+01 0.191E+00   -.905E-05 -.142E-04 -.101E-04
   -.677E+02 0.335E+02 0.356E+01   0.786E+02 -.390E+02 -.429E+01   -.823E+01 0.391E+01 0.410E+00   0.125E-04 -.385E-05 -.416E-05
   0.650E+02 0.309E+02 0.337E+01   -.723E+02 -.347E+02 -.387E+01   0.711E+01 0.321E+01 0.346E+00   -.329E-06 0.120E-04 -.525E-05
   0.313E+01 -.775E+01 -.590E+01   -.541E+01 0.123E+02 0.109E+02   -.399E+00 0.196E+01 -.463E+01   -.994E-04 0.924E-04 -.216E-04
 -----------------------------------------------------------------------------------------------
   0.142E+01 -.432E+01 0.369E+01   -.178E-14 0.888E-14 0.000E+00   -.142E+01 0.432E+01 -.369E+01   -.963E-04 0.864E-04 -.411E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99858      6.83979      5.97310         0.156198     -4.340393      0.144786
      6.86641      5.27033      5.97936         2.649235     -1.670066     -0.315974
      5.11797      5.26327      5.97723        -0.127957     -0.521800     -0.148809
      6.01704      5.68688      6.03038        -2.677476      6.532259      0.319996
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000266      0.000099


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.85428519 eV

  energy  without entropy=      -18.85428519  energy(sigma->0) =      -18.85428519
 d Force =-0.8653960E-01[-0.957E-01,-0.774E-01]  d Energy =-0.8638533E-01-0.154E-03
 d Force =-0.8784134E+00[-0.898E+00,-0.859E+00]  d Ewald  =-0.8782755E+00-0.138E-03
 


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


    POTLOK:  cpu time      0.2511: real time      0.2512


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


 stress matrix after NEB project (eV)
      2.32411     -0.87077     -0.13745
     -0.87077     -4.13137      0.36169
     -0.13745      0.36169     -0.02618
  FORCES: max atom, RMS     7.066943    4.445342
  FORCE total and by dimension    8.890683    6.532259
  Stress total and by dimension    4.928112    4.131369
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0013
    WAVPRE:  cpu time      0.4251: real time      0.4252
    FEWALD:  cpu time      0.0021: real time      0.0020
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      9.1093: real time      9.1143


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0931
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0367: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1884: real time      0.1885
    MIXING:  cpu time      0.1704: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.6191: real time      0.6193

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4046737E-01  (-0.6640190E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3192954 magnetization 

 Broyden mixing:
  rms(total) = 0.21317E-01    rms(broyden)= 0.21288E-01
  rms(prec ) = 0.24090E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.07686222
  -Hartree energ DENC   =      -376.71354278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.74524141
  PAW double counting   =       587.68787001     -589.29552477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.52890540
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.89475164 eV

  energy without entropy =      -18.89475164  energy(sigma->0) =      -18.89475164


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0615: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1933: real time      0.1934
    MIXING:  cpu time      0.1716: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      0.6516: real time      0.6518

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4712435E-03  (-0.1418494E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3195167 magnetization 

 Broyden mixing:
  rms(total) = 0.15000E-01    rms(broyden)= 0.14995E-01
  rms(prec ) = 0.17052E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1322
  1.1322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.07686222
  -Hartree energ DENC   =      -376.64439050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.74133615
  PAW double counting   =       586.47883107     -588.08491831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.59619120
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.89522289 eV

  energy without entropy =      -18.89522289  energy(sigma->0) =      -18.89522289


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0942: real time      0.0943
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1975: real time      0.1975
    MIXING:  cpu time      0.1723: real time      0.1724
    --------------------------------------------
      LOOP:  cpu time      0.6574: real time      0.6577

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4197873E-03  (-0.8265396E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3196290 magnetization 

 Broyden mixing:
  rms(total) = 0.65697E-02    rms(broyden)= 0.65690E-02
  rms(prec ) = 0.72634E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5199
  1.1490  1.8907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.07686222
  -Hartree energ DENC   =      -376.61894629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73965687
  PAW double counting   =       586.08005393     -587.68542027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.62025723
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.89480310 eV

  energy without entropy =      -18.89480310  energy(sigma->0) =      -18.89480310


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




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1929: real time      0.1929
    MIXING:  cpu time      0.1741: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time      0.6288: real time      0.6290

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2642303E-04  (-0.3264043E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3196107 magnetization 

 Broyden mixing:
  rms(total) = 0.14765E-02    rms(broyden)= 0.14758E-02
  rms(prec ) = 0.16348E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4952
  2.2572  1.1143  1.1143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.07686222
  -Hartree energ DENC   =      -376.62427909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73974057
  PAW double counting   =       585.88245340     -587.48757919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.61522226
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.89477668 eV

  energy without entropy =      -18.89477668  energy(sigma->0) =      -18.89477668


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




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1883: real time      0.1884
    MIXING:  cpu time      0.1748: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time      0.6248: real time      0.6251

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1498850E-04  (-0.4535538E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3196318 magnetization 

 Broyden mixing:
  rms(total) = 0.91829E-03    rms(broyden)= 0.91818E-03
  rms(prec ) = 0.10335E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5195
  2.4922  1.3833  1.3833  0.8192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.07686222
  -Hartree energ DENC   =      -376.62031829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73950874
  PAW double counting   =       585.80613105     -587.41113760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.61908546
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.89479167 eV

  energy without entropy =      -18.89479167  energy(sigma->0) =      -18.89479167


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




--------------------------------------- Iteration     47(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0937
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0368: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1949: real time      0.1950
    MIXING:  cpu time      0.1773: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time      0.6342: real time      0.6344

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8026179E-05  (-0.1127264E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3196382 magnetization 

 Broyden mixing:
  rms(total) = 0.48172E-03    rms(broyden)= 0.48170E-03
  rms(prec ) = 0.59280E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5549
  2.6377  1.0048  1.0048  1.6492  1.4779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.07686222
  -Hartree energ DENC   =      -376.61885094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73943280
  PAW double counting   =       585.79329572     -587.39827786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.62050930
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.89479969 eV

  energy without entropy =      -18.89479969  energy(sigma->0) =      -18.89479969


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




--------------------------------------- Iteration     47(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1314: real time      0.1314
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1895: real time      0.1895
    MIXING:  cpu time      0.1777: real time      0.1777
    --------------------------------------------
      LOOP:  cpu time      0.6407: real time      0.6410

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1025956E-04  (-0.1701417E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3196293 magnetization 

 Broyden mixing:
  rms(total) = 0.96993E-04    rms(broyden)= 0.96947E-04
  rms(prec ) = 0.23749E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5141
  2.5217  1.8352  1.6640  1.1962  0.9337  0.9337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.07686222
  -Hartree energ DENC   =      -376.62092957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73955007
  PAW double counting   =       585.80953143     -587.41454897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.61852280
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.89480995 eV

  energy without entropy =      -18.89480995  energy(sigma->0) =      -18.89480995


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




--------------------------------------- Iteration     47(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0615: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1953: real time      0.1955
    MIXING:  cpu time      0.1798: real time      0.1798
    --------------------------------------------
      LOOP:  cpu time      0.6619: real time      0.6622

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1115707E-04  (-0.9751062E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3196275 magnetization 

 Broyden mixing:
  rms(total) = 0.12792E-03    rms(broyden)= 0.12792E-03
  rms(prec ) = 0.19530E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6016
  2.5556  2.5556  1.5454  1.5454  0.8870  1.0609  1.0609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.07686222
  -Hartree energ DENC   =      -376.62117618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73955485
  PAW double counting   =       585.81629396     -587.42132071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.61828293
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.89482111 eV

  energy without entropy =      -18.89482111  energy(sigma->0) =      -18.89482111


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




--------------------------------------- Iteration     47(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1322: real time      0.1322
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1938: real time      0.1945
    MIXING:  cpu time      0.1816: real time      0.1816
    --------------------------------------------
      LOOP:  cpu time      0.6498: real time      0.6506

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1201507E-04  (-0.1144680E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3196313 magnetization 

 Broyden mixing:
  rms(total) = 0.11430E-03    rms(broyden)= 0.11430E-03
  rms(prec ) = 0.13506E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7533
  4.0426  2.5195  1.7234  1.7234  0.9659  1.0138  1.0187  1.0187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.07686222
  -Hartree energ DENC   =      -376.62020355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73949527
  PAW double counting   =       585.82204826     -587.42706905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.61921394
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.89483312 eV

  energy without entropy =      -18.89483312  energy(sigma->0) =      -18.89483312


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




--------------------------------------- Iteration     47(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1892: real time      0.1892
    MIXING:  cpu time      0.1834: real time      0.1835
    --------------------------------------------
      LOOP:  cpu time      0.6591: real time      0.6594

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4249482E-05  (-0.2399841E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3196300 magnetization 

 Broyden mixing:
  rms(total) = 0.45107E-04    rms(broyden)= 0.45105E-04
  rms(prec ) = 0.62996E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9573
  5.8035  2.4550  2.2698  1.5434  1.5434  1.0747  1.0747  0.9070  0.9444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.07686222
  -Hartree energ DENC   =      -376.62037932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73950207
  PAW double counting   =       585.82053074     -587.42555210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.61904864
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.89483737 eV

  energy without entropy =      -18.89483737  energy(sigma->0) =      -18.89483737


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




--------------------------------------- Iteration     47(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1317: real time      0.1317
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1878: real time      0.1879
    MIXING:  cpu time      0.1857: real time      0.1857
    --------------------------------------------
      LOOP:  cpu time      0.6477: real time      0.6479

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3582662E-05  (-0.1587857E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3196299 magnetization 

 Broyden mixing:
  rms(total) = 0.33933E-04    rms(broyden)= 0.33933E-04
  rms(prec ) = 0.43228E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0656
  6.7909  2.7813  2.0962  2.0962  1.7021  1.2006  0.9312  0.9312  1.0634  1.0634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.07686222
  -Hartree energ DENC   =      -376.62031790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73949852
  PAW double counting   =       585.81663190     -587.42165103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.61911234
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.89484096 eV

  energy without entropy =      -18.89484096  energy(sigma->0) =      -18.89484096


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




--------------------------------------- Iteration     47(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1897: real time      0.1898
    MIXING:  cpu time      0.1869: real time      0.1869
    --------------------------------------------
      LOOP:  cpu time      0.6619: real time      0.6621

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1915195E-05  (-0.8030961E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3196299 magnetization 

 Broyden mixing:
  rms(total) = 0.14454E-04    rms(broyden)= 0.14452E-04
  rms(prec ) = 0.20206E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1625
  7.7160  3.1309  2.5154  2.0086  2.0086  1.2803  1.0876  1.0876  0.9127  1.0612
  0.9786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.07686222
  -Hartree energ DENC   =      -376.62025137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73949641
  PAW double counting   =       585.81575844     -587.42077799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.61917825
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.89484287 eV

  energy without entropy =      -18.89484287  energy(sigma->0) =      -18.89484287


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1306: real time      0.1307
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2732: real time      0.2733

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6380699E-06  (-0.2294190E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3196299 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.07686222
  -Hartree energ DENC   =      -376.62022198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73949436
  PAW double counting   =       585.81624914     -587.42126879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.61920614
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.89484351 eV

  energy without entropy =      -18.89484351  energy(sigma->0) =      -18.89484351


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.1966       2 -43.8078       3 -43.5899       4 -72.6160
 
 
 
 E-fermi :  -5.0608     XC(G=0):  -0.4133     alpha+bet : -0.0982

 val. band max:       -5.3004580211   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7825896408   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.5178683803
 Fermi energy:        -5.0607993574

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.5018      2.00000
      2     -12.2627      2.00000
      3     -10.7446      2.00000
      4      -5.3005      2.00000
      5      -0.7826      0.00000
      6       0.3177      0.00000
      7       0.5779      0.00000
      8       0.6081      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
 -2.354  -4.059   0.009  -0.000  -0.000
 -4.059  -6.913   0.018  -0.001  -0.000
  0.009   0.018  -0.320  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.338   0.000
 -0.000  -0.000  -0.000   0.000  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.923  -0.539  -0.377   0.016   0.002
 -0.539   0.114   0.071  -0.004  -0.000
 -0.377   0.071   0.049  -0.002  -0.000
  0.016  -0.004  -0.002   0.017   0.000
  0.002  -0.000  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2247: real time      0.2247
    FORLOC:  cpu time      0.0261: real time      0.0261
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2872: real time      0.2872
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1842: real time      0.1843
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      95.71684    66.30721   -35.94723    -1.09609     0.45877     0.04975
  Hartree   134.20365   132.30872   110.10778    -0.08121    -0.11988     0.03167
  E(xc)     -30.53280   -30.61159   -31.03181    -0.00237    -0.00241     0.00071
  Local    -289.14432  -268.22914  -171.29607     0.74621    -0.07317    -0.08971
  n-local   -22.99016   -21.91627   -25.01561     0.03864    -0.05518     0.00795
  augment     1.11043     1.21299     2.10019     0.00635     0.00012    -0.00062
  Kinetic   113.57421   116.59919   150.92345     0.09900     0.14029    -0.04580
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.07146    -4.19530    -0.02570    -0.28948     0.34854    -0.04604
  in kB       1.92062    -3.88982    -0.02383    -0.26840     0.32316    -0.04269
  external pressure =       -0.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.341E+00 -.610E+02 0.259E+01   -.320E+00 0.615E+02 -.263E+01   0.357E-01 -.478E+01 0.186E+00   0.335E-06 -.242E-05 -.325E-06
   -.666E+02 0.326E+02 0.352E+01   0.761E+02 -.374E+02 -.416E+01   -.779E+01 0.365E+01 0.388E+00   -.124E-04 0.926E-05 0.465E-06
   0.657E+02 0.317E+02 0.355E+01   -.739E+02 -.360E+02 -.412E+01   0.741E+01 0.341E+01 0.376E+00   -.523E-05 -.346E-05 0.293E-06
   0.104E+01 -.756E+01 -.593E+01   -.181E+01 0.119E+02 0.109E+02   -.139E+00 0.194E+01 -.468E+01   0.440E-04 0.591E-05 -.937E-06
 -----------------------------------------------------------------------------------------------
   0.480E+00 -.422E+01 0.373E+01   0.777E-14 -.355E-14 0.178E-14   -.480E+00 0.422E+01 -.373E+01   0.266E-04 0.927E-05 -.505E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99919      6.84026      5.97455         0.057252     -4.330011      0.138515
      6.87296      5.26720      5.97840         1.633124     -1.185750     -0.251796
      5.12193      5.26492      5.97646        -0.785194     -0.803097     -0.196012
      6.00593      5.68789      6.03065        -0.905182      6.318857      0.309294
 -----------------------------------------------------------------------------------
    total drift:                               -0.000100     -0.000218      0.000087


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.89484351 eV

  energy  without entropy=      -18.89484351  energy(sigma->0) =      -18.89484351
 d Force = 0.4067798E-01[ 0.251E-01, 0.563E-01]  d Energy = 0.4055832E-01 0.120E-03
 d Force = 0.3649505E+00[ 0.330E+00, 0.400E+00]  d Ewald  = 0.3647960E+00 0.154E-03
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2514: real time      0.2515


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      2.07146     -0.28948     -0.04604
     -0.28948     -4.19530      0.34854
     -0.04604      0.34854     -0.02570
  FORCES: max atom, RMS     6.390851    4.032705
  FORCE total and by dimension    8.065410    6.318857
  Stress total and by dimension    4.723017    4.195296
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0005: real time      0.0016
    WAVPRE:  cpu time      0.4247: real time      0.4248
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      9.7702: real time      9.7760


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0931
    SETDIJ:  cpu time      0.1312: real time      0.1313
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1886: real time      0.1886
    MIXING:  cpu time      0.1705: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.6204: real time      0.6205

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1586878E-01  (-0.3679170E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3168782 magnetization 

 Broyden mixing:
  rms(total) = 0.19010E-01    rms(broyden)= 0.18986E-01
  rms(prec ) = 0.21429E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.00755123
  -Hartree energ DENC   =      -376.06215662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.71038412
  PAW double counting   =       585.81686704     -587.42188646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.09471863
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91071165 eV

  energy without entropy =      -18.91071165  energy(sigma->0) =      -18.91071165


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1929: real time      0.1931
    MIXING:  cpu time      0.1716: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      0.6515: real time      0.6519

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1226376E-03  (-0.8459541E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3176001 magnetization 

 Broyden mixing:
  rms(total) = 0.11513E-01    rms(broyden)= 0.11509E-01
  rms(prec ) = 0.13028E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1602
  1.1602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.00755123
  -Hartree energ DENC   =      -375.85279204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.69841923
  PAW double counting   =       582.54247756     -584.14386458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.29587336
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91083429 eV

  energy without entropy =      -18.91083429  energy(sigma->0) =      -18.91083429


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1904: real time      0.1905
    MIXING:  cpu time      0.1725: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time      0.6499: real time      0.6501

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2077392E-03  (-0.5398099E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3179656 magnetization 

 Broyden mixing:
  rms(total) = 0.52169E-02    rms(broyden)= 0.52158E-02
  rms(prec ) = 0.57385E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4843
  1.1878  1.7808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.00755123
  -Hartree energ DENC   =      -375.77468676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.69371587
  PAW double counting   =       581.27723196     -582.87723070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.37045582
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91062655 eV

  energy without entropy =      -18.91062655  energy(sigma->0) =      -18.91062655


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1317: real time      0.1318
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1886: real time      0.1886
    MIXING:  cpu time      0.1744: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      0.6374: real time      0.6376

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3955574E-05  (-0.1589039E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3178642 magnetization 

 Broyden mixing:
  rms(total) = 0.14923E-02    rms(broyden)= 0.14921E-02
  rms(prec ) = 0.16192E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5268
  2.3765  1.1020  1.1020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.00755123
  -Hartree energ DENC   =      -375.78908583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.69420823
  PAW double counting   =       580.69718116     -582.29706815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.35665691
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91062259 eV

  energy without entropy =      -18.91062259  energy(sigma->0) =      -18.91062259


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0937
    SETDIJ:  cpu time      0.1318: real time      0.1319
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1891: real time      0.1891
    MIXING:  cpu time      0.1752: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time      0.6386: real time      0.6390

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8830765E-05  (-0.1847930E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3179002 magnetization 

 Broyden mixing:
  rms(total) = 0.62488E-03    rms(broyden)= 0.62481E-03
  rms(prec ) = 0.74381E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4133
  2.3478  1.2492  1.2492  0.8069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.00755123
  -Hartree energ DENC   =      -375.78185811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.69373193
  PAW double counting   =       580.22097850     -581.82055416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.36372848
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91063142 eV

  energy without entropy =      -18.91063142  energy(sigma->0) =      -18.91063142


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0367: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1935: real time      0.1936
    MIXING:  cpu time      0.1764: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time      0.6317: real time      0.6319

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3430632E-05  (-0.1462906E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3179039 magnetization 

 Broyden mixing:
  rms(total) = 0.36909E-03    rms(broyden)= 0.36907E-03
  rms(prec ) = 0.45574E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5130
  2.6390  1.5114  1.5114  0.9516  0.9516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.00755123
  -Hartree energ DENC   =      -375.78061970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.69367742
  PAW double counting   =       580.17167716     -581.77122147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.36494718
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91063485 eV

  energy without entropy =      -18.91063485  energy(sigma->0) =      -18.91063485


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1879: real time      0.1879
    MIXING:  cpu time      0.1778: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time      0.6399: real time      0.6401

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5116357E-05  (-0.8754472E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3178969 magnetization 

 Broyden mixing:
  rms(total) = 0.96217E-04    rms(broyden)= 0.96199E-04
  rms(prec ) = 0.19344E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4701
  2.5295  1.7629  1.2689  1.2689  0.9952  0.9952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.00755123
  -Hartree energ DENC   =      -375.78226073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.69376427
  PAW double counting   =       580.10673025     -581.70626243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.36341024
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91063997 eV

  energy without entropy =      -18.91063997  energy(sigma->0) =      -18.91063997


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1319: real time      0.1319
     EDDAV:  cpu time      0.0616: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1936: real time      0.1936
    MIXING:  cpu time      0.1800: real time      0.1801
    --------------------------------------------
      LOOP:  cpu time      0.6608: real time      0.6612

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4597978E-05  (-0.3137445E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3178895 magnetization 

 Broyden mixing:
  rms(total) = 0.68328E-04    rms(broyden)= 0.68315E-04
  rms(prec ) = 0.14768E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5649
  2.7336  2.4271  1.3658  1.3658  0.9553  1.0533  1.0533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.00755123
  -Hartree energ DENC   =      -375.78407482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.69386515
  PAW double counting   =       580.12200578     -581.72156282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.36167676
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91064457 eV

  energy without entropy =      -18.91064457  energy(sigma->0) =      -18.91064457


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1319: real time      0.1319
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1896: real time      0.1896
    MIXING:  cpu time      0.1823: real time      0.1824
    --------------------------------------------
      LOOP:  cpu time      0.6587: real time      0.6590

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8036790E-05  (-0.7361444E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3178946 magnetization 

 Broyden mixing:
  rms(total) = 0.81461E-04    rms(broyden)= 0.81459E-04
  rms(prec ) = 0.10526E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7200
  3.8344  2.4777  1.6841  1.6841  1.1279  0.9691  0.9913  0.9913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.00755123
  -Hartree energ DENC   =      -375.78311226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.69381192
  PAW double counting   =       580.13766641     -581.73722425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.36259333
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91065261 eV

  energy without entropy =      -18.91065261  energy(sigma->0) =      -18.91065261


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1320: real time      0.1320
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2103: real time      0.2104
    MIXING:  cpu time      0.1830: real time      0.1830
    --------------------------------------------
      LOOP:  cpu time      0.6808: real time      0.6810

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4447065E-05  (-0.3276397E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3178936 magnetization 

 Broyden mixing:
  rms(total) = 0.36827E-04    rms(broyden)= 0.36825E-04
  rms(prec ) = 0.50830E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8504
  4.8193  2.5074  2.3720  1.5753  1.3703  1.0272  1.0272  0.9774  0.9774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.00755123
  -Hartree energ DENC   =      -375.78314093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.69381075
  PAW double counting   =       580.14204979     -581.74161067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.36256490
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91065705 eV

  energy without entropy =      -18.91065705  energy(sigma->0) =      -18.91065705


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1321: real time      0.1322
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1887
    MIXING:  cpu time      0.1859: real time      0.1860
    --------------------------------------------
      LOOP:  cpu time      0.6618: real time      0.6620

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2436049E-05  (-0.1167611E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3178925 magnetization 

 Broyden mixing:
  rms(total) = 0.36958E-04    rms(broyden)= 0.36957E-04
  rms(prec ) = 0.42552E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9536
  6.2206  2.6932  2.2879  1.6452  1.6452  0.9996  0.9996  1.0651  0.9897  0.9897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.00755123
  -Hartree energ DENC   =      -375.78316423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.69381161
  PAW double counting   =       580.13131854     -581.73087367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.36255065
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91065949 eV

  energy without entropy =      -18.91065949  energy(sigma->0) =      -18.91065949


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2862: real time      0.2863

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8499644E-06  (-0.1991872E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3178925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.00755123
  -Hartree energ DENC   =      -375.78321158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.69381518
  PAW double counting   =       580.12755434     -581.72710826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.36250893
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.91066034 eV

  energy without entropy =      -18.91066034  energy(sigma->0) =      -18.91066034


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.2082       2 -43.8452       3 -43.3881       4 -72.6170
 
 
 
 E-fermi :  -5.0513     XC(G=0):  -0.4155     alpha+bet : -0.0982

 val. band max:       -5.2927077175   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7914452654   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.5012624522
 Fermi energy:        -5.0512733495

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4538      2.00000
      2     -12.1888      2.00000
      3     -10.7460      2.00000
      4      -5.2927      2.00000
      5      -0.7914      0.00000
      6       0.3145      0.00000
      7       0.5765      0.00000
      8       0.6035      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
 -2.354  -4.060   0.009  -0.000  -0.000
 -4.060  -6.914   0.018  -0.001  -0.000
  0.009   0.018  -0.320  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.338   0.000
 -0.000  -0.000  -0.000   0.000  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.930  -0.541  -0.379   0.017   0.005
 -0.541   0.114   0.072  -0.004  -0.001
 -0.379   0.072   0.049  -0.002  -0.001
  0.017  -0.004  -0.002   0.017  -0.000
  0.005  -0.001  -0.001  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2288: real time      0.2289
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2876: real time      0.2877
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1822: real time      0.1822
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      94.32023    66.59118   -35.90389    -2.35201     0.59258     0.61268
  Hartree   133.89610   132.07675   109.80980    -0.16716    -0.08623     0.16307
  E(xc)     -30.48502   -30.56049   -30.98372    -0.00504    -0.00175     0.00353
  Local    -287.99653  -268.15974  -170.92237     1.59705    -0.20972    -0.64851
  n-local   -22.81674   -21.80795   -24.91713     0.08528    -0.04995     0.02657
  augment     1.11480     1.20770     2.09383     0.01291    -0.00099    -0.00532
  Kinetic   113.33492   116.22639   150.66356     0.20706     0.08906    -0.24886
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.50136    -4.29257    -0.02633    -0.62190     0.33301    -0.09683
  in kB       1.39204    -3.98001    -0.02442    -0.57662     0.30876    -0.08978
  external pressure =       -0.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.713E+00 -.611E+02 0.261E+01   -.669E+00 0.616E+02 -.266E+01   0.752E-01 -.480E+01 0.188E+00   -.915E-05 -.389E-04 -.400E-05
   -.665E+02 0.331E+02 0.339E+01   0.761E+02 -.381E+02 -.403E+01   -.782E+01 0.375E+01 0.373E+00   -.559E-04 0.121E-04 -.476E-05
   0.645E+02 0.312E+02 0.395E+01   -.715E+02 -.349E+02 -.450E+01   0.701E+01 0.323E+01 0.404E+00   0.334E-04 0.890E-05 0.261E-05
   0.231E+01 -.725E+01 -.605E+01   -.394E+01 0.114E+02 0.112E+02   -.271E+00 0.181E+01 -.486E+01   0.537E-04 -.514E-04 -.731E-05
 -----------------------------------------------------------------------------------------------
   0.101E+01 -.399E+01 0.390E+01   -.711E-14 -.355E-14 0.000E+00   -.101E+01 0.399E+01 -.390E+01   0.220E-04 -.693E-04 -.135E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99867      6.84217      5.97560         0.119394     -4.307646      0.133799
      6.87460      5.26590      5.98177         1.785121     -1.233141     -0.267544
      5.11404      5.26060      5.97046        -0.004183     -0.424798     -0.151136
      6.01269      5.69160      6.03231        -1.900332      5.965584      0.284881
 -----------------------------------------------------------------------------------
    total drift:                               -0.000120     -0.000247      0.000126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.91066034 eV

  energy  without entropy=      -18.91066034  energy(sigma->0) =      -18.91066034
 d Force = 0.1594943E-01[ 0.801E-02, 0.239E-01]  d Energy = 0.1581683E-01 0.133E-03
 d Force = 0.1069464E+01[ 0.105E+01, 0.109E+01]  d Ewald  = 0.1069311E+01 0.153E-03
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2517: real time      0.2518


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      1.50136     -0.62190     -0.09683
     -0.62190     -4.29257      0.33301
     -0.09683      0.33301     -0.02633
  FORCES: max atom, RMS     6.267425    3.963924
  FORCE total and by dimension    7.927848    5.965584
  Stress total and by dimension    4.657794    4.292573
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam      0.000000


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0006: real time      0.0017
    WAVPRE:  cpu time      0.4240: real time      0.4242
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0104
     LOOP+:  cpu time      9.1804: real time      9.1856


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1896: real time      0.1896
    MIXING:  cpu time      0.1708: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      0.6215: real time      0.6217

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4865549E-01  (-0.1456846E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3195008 magnetization 

 Broyden mixing:
  rms(total) = 0.10765E-01    rms(broyden)= 0.10739E-01
  rms(prec ) = 0.12366E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75445969
  -Hartree energ DENC   =      -376.24142369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.71583643
  PAW double counting   =       580.12773768     -581.72729050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.72188226
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.95931498 eV

  energy without entropy =      -18.95931498  energy(sigma->0) =      -18.95931498


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1951: real time      0.1951
    MIXING:  cpu time      0.1715: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time      0.6537: real time      0.6538

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4063669E-04  (-0.2883942E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3190787 magnetization 

 Broyden mixing:
  rms(total) = 0.64368E-02    rms(broyden)= 0.64341E-02
  rms(prec ) = 0.72770E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2769
  1.2769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75445969
  -Hartree energ DENC   =      -376.39571631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72450277
  PAW double counting   =       581.66289557     -583.26435285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.57439214
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.95935561 eV

  energy without entropy =      -18.95935561  energy(sigma->0) =      -18.95935561


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1321: real time      0.1322
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1882: real time      0.1883
    MIXING:  cpu time      0.1726: real time      0.1726
    --------------------------------------------
      LOOP:  cpu time      0.6479: real time      0.6481

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4441801E-04  (-0.1885797E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3188699 magnetization 

 Broyden mixing:
  rms(total) = 0.28089E-02    rms(broyden)= 0.28083E-02
  rms(prec ) = 0.30960E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4656
  1.1767  1.7546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75445969
  -Hartree energ DENC   =      -376.45012676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72754944
  PAW double counting   =       582.71630715     -584.31848601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.52226238
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.95931119 eV

  energy without entropy =      -18.95931119  energy(sigma->0) =      -18.95931119


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0934
    SETDIJ:  cpu time      0.1317: real time      0.1317
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1930: real time      0.1931
    MIXING:  cpu time      0.1897: real time      0.1898
    --------------------------------------------
      LOOP:  cpu time      0.6694: real time      0.6698

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2037647E-05  (-0.3960641E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189734 magnetization 

 Broyden mixing:
  rms(total) = 0.11140E-02    rms(broyden)= 0.11139E-02
  rms(prec ) = 0.12182E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5462
  2.4666  1.0860  1.0860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75445969
  -Hartree energ DENC   =      -376.43605893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72685935
  PAW double counting   =       583.28356936     -584.88570250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.53568787
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.95931323 eV

  energy without entropy =      -18.95931323  energy(sigma->0) =      -18.95931323


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1075: real time      0.1075
    SETDIJ:  cpu time      0.1325: real time      0.1325
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1952: real time      0.1953
    MIXING:  cpu time      0.1753: real time      0.1753
    --------------------------------------------
      LOOP:  cpu time      0.6593: real time      0.6595

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2674055E-05  (-0.5012195E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189383 magnetization 

 Broyden mixing:
  rms(total) = 0.34162E-03    rms(broyden)= 0.34158E-03
  rms(prec ) = 0.44077E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4715
  2.4671  1.2883  1.2883  0.8421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75445969
  -Hartree energ DENC   =      -376.44456418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72734672
  PAW double counting   =       583.75126702     -585.35361558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.52745725
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.95931591 eV

  energy without entropy =      -18.95931591  energy(sigma->0) =      -18.95931591


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.0940
    SETDIJ:  cpu time      0.1314: real time      0.1315
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1929: real time      0.1930
    MIXING:  cpu time      0.1881: real time      0.1881
    --------------------------------------------
      LOOP:  cpu time      0.6553: real time      0.6555

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2303737E-05  (-0.8293933E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189400 magnetization 

 Broyden mixing:
  rms(total) = 0.19131E-03    rms(broyden)= 0.19129E-03
  rms(prec ) = 0.25953E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4754
  2.6452  1.4876  1.4876  0.8782  0.8782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75445969
  -Hartree energ DENC   =      -376.44397447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72730601
  PAW double counting   =       583.79361342     -585.39597707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.52799346
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.95931821 eV

  energy without entropy =      -18.95931821  energy(sigma->0) =      -18.95931821


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0957: real time      0.0959
    SETDIJ:  cpu time      0.1537: real time      0.1537
     EDDAV:  cpu time      0.0631: real time      0.0631
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2200: real time      0.2200
    MIXING:  cpu time      0.1919: real time      0.1920
    --------------------------------------------
      LOOP:  cpu time      0.7245: real time      0.7248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2852760E-05  (-0.3216543E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189443 magnetization 

 Broyden mixing:
  rms(total) = 0.61885E-04    rms(broyden)= 0.61877E-04
  rms(prec ) = 0.12885E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5084
  2.5954  1.9116  1.4802  1.1925  0.9353  0.9353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75445969
  -Hartree energ DENC   =      -376.44298759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72724840
  PAW double counting   =       583.83510325     -585.43747166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.52892082
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.95932106 eV

  energy without entropy =      -18.95932106  energy(sigma->0) =      -18.95932106


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0937
    SETDIJ:  cpu time      0.1322: real time      0.1322
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2003: real time      0.2004
    MIXING:  cpu time      0.1794: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time      0.6676: real time      0.6678

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3798742E-05  (-0.2583353E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189483 magnetization 

 Broyden mixing:
  rms(total) = 0.50688E-04    rms(broyden)= 0.50683E-04
  rms(prec ) = 0.91711E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6503
  3.2467  2.5039  1.4162  1.4162  0.9602  1.0044  1.0044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75445969
  -Hartree energ DENC   =      -376.44198772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72718790
  PAW double counting   =       583.82676201     -585.42911618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.52987824
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.95932486 eV

  energy without entropy =      -18.95932486  energy(sigma->0) =      -18.95932486


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0955: real time      0.0956
    SETDIJ:  cpu time      0.1314: real time      0.1315
     EDDAV:  cpu time      0.0627: real time      0.0627
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2035: real time      0.2035
    MIXING:  cpu time      0.1819: real time      0.1820
    --------------------------------------------
      LOOP:  cpu time      0.6751: real time      0.6754

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4126546E-05  (-0.3752102E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189464 magnetization 

 Broyden mixing:
  rms(total) = 0.41040E-04    rms(broyden)= 0.41039E-04
  rms(prec ) = 0.55931E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8145
  4.2627  2.5651  1.8527  1.8527  0.9624  0.9624  1.0123  1.0457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75445969
  -Hartree energ DENC   =      -376.44240878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72720299
  PAW double counting   =       583.81975236     -585.42210579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.52947713
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.95932899 eV

  energy without entropy =      -18.95932899  energy(sigma->0) =      -18.95932899


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0949: real time      0.0950
    SETDIJ:  cpu time      0.1527: real time      0.1527
     EDDAV:  cpu time      0.0628: real time      0.0628
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2063: real time      0.2064
    MIXING:  cpu time      0.2019: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time      0.7187: real time      0.7190

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2419524E-05  (-0.1971402E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189454 magnetization 

 Broyden mixing:
  rms(total) = 0.15899E-04    rms(broyden)= 0.15897E-04
  rms(prec ) = 0.25334E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9278
  5.2997  2.7181  2.3790  1.7229  1.2004  1.0028  1.0028  1.0123  1.0123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75445969
  -Hartree energ DENC   =      -376.44270448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72721492
  PAW double counting   =       583.81268038     -585.41503381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.52919579
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.95933141 eV

  energy without entropy =      -18.95933141  energy(sigma->0) =      -18.95933141


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0986: real time      0.0987
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      0.0633: real time      0.0634
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2088: real time      0.2088
    MIXING:  cpu time      0.1853: real time      0.1853
    --------------------------------------------
      LOOP:  cpu time      0.6874: real time      0.6876

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1018588E-05  (-0.6468252E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189458 magnetization 

 Broyden mixing:
  rms(total) = 0.19350E-04    rms(broyden)= 0.19349E-04
  rms(prec ) = 0.22827E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0760
  6.3910  3.0353  2.5185  1.8945  1.8945  0.9687  0.9687  1.0501  1.0501  0.9884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75445969
  -Hartree energ DENC   =      -376.44266443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72721134
  PAW double counting   =       583.81536606     -585.41772057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.52923218
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.95933243 eV

  energy without entropy =      -18.95933243  energy(sigma->0) =      -18.95933243


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0944: real time      0.0945
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0623: real time      0.0624
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2871: real time      0.2873

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4628092E-06  (-0.2248246E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189458 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.75445969
  -Hartree energ DENC   =      -376.44265668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.72721009
  PAW double counting   =       583.82091798     -585.42327460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.52923703
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.95933289 eV

  energy without entropy =      -18.95933289  energy(sigma->0) =      -18.95933289


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.2534       2 -43.8153       3 -43.4149       4 -72.6082
 
 
 
 E-fermi :  -5.0546     XC(G=0):  -0.4119     alpha+bet : -0.0982

 val. band max:       -5.2959532707   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7742307821   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.5217224886
 Fermi energy:        -5.0545851869

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4782      2.00000
      2     -12.1797      2.00000
      3     -10.8107      2.00000
      4      -5.2960      2.00000
      5      -0.7742      0.00000
      6       0.3274      0.00000
      7       0.5811      0.00000
      8       0.6079      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
 -2.355  -4.060   0.010  -0.000  -0.000
 -4.060  -6.915   0.019  -0.001  -0.000
  0.010   0.019  -0.319  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.337   0.000
 -0.000  -0.000  -0.000   0.000  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.981  -0.553  -0.392   0.017   0.005
 -0.553   0.117   0.074  -0.004  -0.001
 -0.392   0.074   0.052  -0.002  -0.001
  0.017  -0.004  -0.002   0.018   0.000
  0.005  -0.001  -0.001   0.000   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2944: real time      0.2945
    FORLOC:  cpu time      0.0266: real time      0.0266
    FORNL :  cpu time      0.0316: real time      0.0316
    STRESS:  cpu time      0.3040: real time      0.3040
    FORCOR:  cpu time      0.1337: real time      0.1338
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1895: real time      0.1896
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      94.06846    67.63833   -35.95236    -2.06392     0.48061    -0.16988
  Hartree   134.07432   132.33231   110.03604    -0.14475    -0.09540     0.01137
  E(xc)     -30.52225   -30.59339   -31.01867    -0.00438    -0.00195     0.00031
  Local    -288.03440  -269.17881  -171.17934     1.39664    -0.12430     0.06810
  n-local   -22.88957   -21.92980   -24.97810     0.07493    -0.04830     0.01098
  augment     1.11772     1.20949     2.09632     0.01151    -0.00051     0.00075
  Kinetic   113.60228   116.35188   150.83586     0.18088     0.10637    -0.01038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.55016    -4.03639    -0.02664    -0.54910     0.31652    -0.08875
  in kB       1.43729    -3.74248    -0.02470    -0.50912     0.29348    -0.08229
  external pressure =       -0.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.643E+00 -.618E+02 0.260E+01   -.608E+00 0.626E+02 -.267E+01   0.685E-01 -.495E+01 0.192E+00   -.956E-06 0.322E-05 0.267E-05
   -.664E+02 0.333E+02 0.362E+01   0.758E+02 -.382E+02 -.427E+01   -.776E+01 0.375E+01 0.400E+00   0.259E-05 -.575E-05 0.436E-05
   0.646E+02 0.316E+02 0.339E+01   -.718E+02 -.354E+02 -.389E+01   0.706E+01 0.330E+01 0.347E+00   0.284E-05 -.636E-06 0.853E-06
   0.197E+01 -.691E+01 -.588E+01   -.336E+01 0.110E+02 0.108E+02   -.267E+00 0.175E+01 -.467E+01   -.171E-04 0.254E-05 -.115E-04
 -----------------------------------------------------------------------------------------------
   0.901E+00 -.384E+01 0.373E+01   -.107E-13 0.533E-14 -.178E-14   -.901E+00 0.384E+01 -.373E+01   -.126E-04 -.633E-06 -.362E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99887      6.83581      5.97538         0.103325     -4.128360      0.123749
      6.87320      5.26671      5.97714         1.696972     -1.187593     -0.256963
      5.11664      5.26209      5.97702        -0.142979     -0.474199     -0.150213
      6.01129      5.69566      6.03052        -1.657318      5.790153      0.283426
 -----------------------------------------------------------------------------------
    total drift:                               -0.000093     -0.000336      0.000091


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.95933289 eV

  energy  without entropy=      -18.95933289  energy(sigma->0) =      -18.95933289
 d Force = 0.4866052E-01[ 0.474E-01, 0.499E-01]  d Energy = 0.4867255E-01-0.120E-04
 d Force =-0.7469198E+00[-0.749E+00,-0.744E+00]  d Ewald  =-0.7469085E+00-0.113E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2508: real time      0.2509


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      1.55016     -0.54910     -0.08875
     -0.54910     -4.03639      0.31653
     -0.08875      0.31652     -0.02664
  FORCES: max atom, RMS     6.029337    3.809404
  FORCE total and by dimension    7.618809    5.790153
  Stress total and by dimension    4.417612    4.036388
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature     64.728085
 OPT: CG step_size      0.095000


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4358: real time      0.4359
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0105: real time      0.0105
     LOOP+:  cpu time      9.5465: real time      9.5512


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.0939
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0372: real time      0.0372
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2007: real time      0.2009
    MIXING:  cpu time      0.1719: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time      0.6348: real time      0.6350

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3453884E+00  (-0.2840251E+01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3161822 magnetization 

 Broyden mixing:
  rms(total) = 0.13117E+00    rms(broyden)= 0.13091E+00
  rms(prec ) = 0.14563E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.67464268
  -Hartree energ DENC   =      -377.14359463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75239025
  PAW double counting   =       583.82004117     -585.42239691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.11905110
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30472086 eV

  energy without entropy =      -19.30472086  energy(sigma->0) =      -19.30472086


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1007: real time      0.1008
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0629: real time      0.0630
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1954: real time      0.1954
    MIXING:  cpu time      0.1705: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.6603: real time      0.6606

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1961150E-01  (-0.4644677E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3217526 magnetization 

 Broyden mixing:
  rms(total) = 0.89399E-01    rms(broyden)= 0.89368E-01
  rms(prec ) = 0.10190E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9843
  0.9843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.67464268
  -Hartree energ DENC   =      -377.05390308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.74489641
  PAW double counting   =       593.20796129     -594.80646986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.22470748
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32433237 eV

  energy without entropy =      -19.32433237  energy(sigma->0) =      -19.32433237


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1294: real time      0.1294
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1938: real time      0.1938
    MIXING:  cpu time      0.1716: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      0.6498: real time      0.6500

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1290267E-01  (-0.2828287E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3191310 magnetization 

 Broyden mixing:
  rms(total) = 0.44927E-01    rms(broyden)= 0.44925E-01
  rms(prec ) = 0.49972E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4285
  0.9973  1.8598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.67464268
  -Hartree energ DENC   =      -377.59750463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77486891
  PAW double counting   =       591.89093722     -593.49368098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69394057
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31142969 eV

  energy without entropy =      -19.31142969  energy(sigma->0) =      -19.31142969


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1297: real time      0.1297
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1925: real time      0.1926
    MIXING:  cpu time      0.1728: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      0.6371: real time      0.6374

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1898631E-02  (-0.1361745E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3191367 magnetization 

 Broyden mixing:
  rms(total) = 0.92388E-02    rms(broyden)= 0.92354E-02
  rms(prec ) = 0.10155E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4091
  2.1393  1.0120  1.0759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.67464268
  -Hartree energ DENC   =      -377.62819071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77780662
  PAW double counting   =       588.92777515     -590.52871159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.66610089
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30953106 eV

  energy without entropy =      -19.30953106  energy(sigma->0) =      -19.30953106


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1293: real time      0.1293
     EDDAV:  cpu time      0.0368: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1875: real time      0.1876
    MIXING:  cpu time      0.1750: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time      0.6218: real time      0.6220

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4445498E-03  (-0.2256341E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3192895 magnetization 

 Broyden mixing:
  rms(total) = 0.57235E-02    rms(broyden)= 0.57224E-02
  rms(prec ) = 0.62655E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2095
  2.1398  1.0159  1.0159  0.6666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.67464268
  -Hartree energ DENC   =      -377.58206841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77561969
  PAW double counting   =       588.25213787     -589.85237977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.71117535
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30997561 eV

  energy without entropy =      -19.30997561  energy(sigma->0) =      -19.30997561


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0936
    SETDIJ:  cpu time      0.1296: real time      0.1297
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1880: real time      0.1880
    MIXING:  cpu time      0.1758: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      0.6360: real time      0.6361

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8155520E-04  (-0.3880591E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3192258 magnetization 

 Broyden mixing:
  rms(total) = 0.39750E-02    rms(broyden)= 0.39748E-02
  rms(prec ) = 0.44692E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5158
  2.5401  0.9870  0.9870  1.5326  1.5326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.67464268
  -Hartree energ DENC   =      -377.59868716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77657443
  PAW double counting   =       588.03334933     -589.63365949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69552464
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31005717 eV

  energy without entropy =      -19.31005717  energy(sigma->0) =      -19.31005717


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1295: real time      0.1296
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1875: real time      0.1876
    MIXING:  cpu time      0.1775: real time      0.1776
    --------------------------------------------
      LOOP:  cpu time      0.6495: real time      0.6498

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1980142E-03  (-0.4063323E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3192029 magnetization 

 Broyden mixing:
  rms(total) = 0.51608E-03    rms(broyden)= 0.51579E-03
  rms(prec ) = 0.12573E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4231
  2.6045  1.6128  1.4495  0.8497  1.0109  1.0109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.67464268
  -Hartree energ DENC   =      -377.60494748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77696873
  PAW double counting   =       587.49242828     -589.09254746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69004761
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31025518 eV

  energy without entropy =      -19.31025518  energy(sigma->0) =      -19.31025518


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1295: real time      0.1295
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1927: real time      0.1928
    MIXING:  cpu time      0.1793: real time      0.1793
    --------------------------------------------
      LOOP:  cpu time      0.6566: real time      0.6568

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6815520E-04  (-0.6286851E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3192300 magnetization 

 Broyden mixing:
  rms(total) = 0.37995E-03    rms(broyden)= 0.37992E-03
  rms(prec ) = 0.10218E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5639
  2.6254  2.3802  1.5083  1.5083  1.0286  1.0286  0.8679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.67464268
  -Hartree energ DENC   =      -377.59820940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77655995
  PAW double counting   =       587.50061874     -589.10067973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69650325
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31032334 eV

  energy without entropy =      -19.31032334  energy(sigma->0) =      -19.31032334


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1295: real time      0.1295
     EDDAV:  cpu time      0.0617: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1878: real time      0.1878
    MIXING:  cpu time      0.1808: real time      0.1808
    --------------------------------------------
      LOOP:  cpu time      0.6534: real time      0.6536

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2051214E-03  (-0.3417488E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3192509 magnetization 

 Broyden mixing:
  rms(total) = 0.35473E-03    rms(broyden)= 0.35471E-03
  rms(prec ) = 0.56291E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7164
  4.1114  2.5335  1.6167  1.3448  1.0980  1.0980  0.9334  0.9954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.67464268
  -Hartree energ DENC   =      -377.59157234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77602968
  PAW double counting   =       587.53824521     -589.13828096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.70284040
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31052846 eV

  energy without entropy =      -19.31052846  energy(sigma->0) =      -19.31052846


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1296: real time      0.1297
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1940: real time      0.1940
    MIXING:  cpu time      0.1827: real time      0.1828
    --------------------------------------------
      LOOP:  cpu time      0.6612: real time      0.6615

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5544415E-04  (-0.7761692E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3192250 magnetization 

 Broyden mixing:
  rms(total) = 0.16919E-03    rms(broyden)= 0.16912E-03
  rms(prec ) = 0.28509E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9827
  5.7940  2.4862  2.4862  1.5301  1.5301  1.0793  1.0793  0.9187  0.9404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.67464268
  -Hartree energ DENC   =      -377.59616250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77622729
  PAW double counting   =       587.53264796     -589.13272724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69845977
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31058390 eV

  energy without entropy =      -19.31058390  energy(sigma->0) =      -19.31058390


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1296: real time      0.1296
     EDDAV:  cpu time      0.0615: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1873: real time      0.1874
    MIXING:  cpu time      0.1850: real time      0.1855
    --------------------------------------------
      LOOP:  cpu time      0.6567: real time      0.6575

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3706896E-04  (-0.3548358E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3192200 magnetization 

 Broyden mixing:
  rms(total) = 0.15114E-03    rms(broyden)= 0.15112E-03
  rms(prec ) = 0.20071E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9865
  6.6333  2.6422  2.1007  1.8415  1.3388  1.3388  1.0680  1.0680  0.8791  0.9541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.67464268
  -Hartree energ DENC   =      -377.59723081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77625281
  PAW double counting   =       587.50678305     -589.10685091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69746548
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31062097 eV

  energy without entropy =      -19.31062097  energy(sigma->0) =      -19.31062097


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0616: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1879: real time      0.1879
    MIXING:  cpu time      0.1861: real time      0.1861
    --------------------------------------------
      LOOP:  cpu time      0.6588: real time      0.6590

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6515705E-05  (-0.2554619E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3192274 magnetization 

 Broyden mixing:
  rms(total) = 0.50007E-04    rms(broyden)= 0.49994E-04
  rms(prec ) = 0.99742E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1159
  7.4631  3.2007  2.5378  1.7537  1.7537  1.3120  1.3120  1.0438  1.0438  0.8937
  0.9604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.67464268
  -Hartree energ DENC   =      -377.59545883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77615196
  PAW double counting   =       587.51417479     -589.11423565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69915011
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31062749 eV

  energy without entropy =      -19.31062749  energy(sigma->0) =      -19.31062749


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1295: real time      0.1296
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1870: real time      0.1870
    MIXING:  cpu time      0.1889: real time      0.1890
    --------------------------------------------
      LOOP:  cpu time      0.6478: real time      0.6481

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9188157E-05  (-0.5912608E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3192267 magnetization 

 Broyden mixing:
  rms(total) = 0.27823E-04    rms(broyden)= 0.27822E-04
  rms(prec ) = 0.49495E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2742
  8.2889  4.3842  2.6434  2.2636  1.5516  1.5516  1.3317  1.3317  1.0396  1.0396
  0.8914  0.9734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.67464268
  -Hartree energ DENC   =      -377.59546865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77614904
  PAW double counting   =       587.51834554     -589.11841431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69913864
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31063668 eV

  energy without entropy =      -19.31063668  energy(sigma->0) =      -19.31063668


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1297: real time      0.1297
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1947: real time      0.1947
    MIXING:  cpu time      0.1910: real time      0.1911
    --------------------------------------------
      LOOP:  cpu time      0.6457: real time      0.6459

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4141855E-05  (-0.1201427E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3192275 magnetization 

 Broyden mixing:
  rms(total) = 0.15100E-04    rms(broyden)= 0.15098E-04
  rms(prec ) = 0.24856E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3498
  8.8609  5.0542  2.8689  2.5296  1.7422  1.7422  1.3655  1.3655  1.0673  1.0673
  0.8889  0.9975  0.9975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.67464268
  -Hartree energ DENC   =      -377.59523389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77613449
  PAW double counting   =       587.51877567     -589.11884404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69936340
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31064082 eV

  energy without entropy =      -19.31064082  energy(sigma->0) =      -19.31064082


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0932
    SETDIJ:  cpu time      0.1298: real time      0.1298
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1883: real time      0.1884
    MIXING:  cpu time      0.1937: real time      0.1937
    --------------------------------------------
      LOOP:  cpu time      0.6419: real time      0.6420

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1602699E-05  (-0.3702628E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3192272 magnetization 

 Broyden mixing:
  rms(total) = 0.10798E-04    rms(broyden)= 0.10797E-04
  rms(prec ) = 0.14151E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4101
  9.3375  5.6205  3.2120  2.6128  2.2387  1.7143  1.4418  1.4418  1.1918  1.0434
  1.0434  0.8923  0.9506  1.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.67464268
  -Hartree energ DENC   =      -377.59523080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77613281
  PAW double counting   =       587.51864106     -589.11870861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69936724
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31064242 eV

  energy without entropy =      -19.31064242  energy(sigma->0) =      -19.31064242


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1298: real time      0.1298
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2721: real time      0.2723

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6288566E-06  (-0.1811571E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3192272 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.67464268
  -Hartree energ DENC   =      -377.59535372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77613934
  PAW double counting   =       587.51746016     -589.11752768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69925150
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31064305 eV

  energy without entropy =      -19.31064305  energy(sigma->0) =      -19.31064305


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1233       2 -42.8938       3 -43.2011       4 -72.5604
 
 
 
 E-fermi :  -5.0522     XC(G=0):  -0.4096     alpha+bet : -0.0982

 val. band max:       -5.2948859838   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7197797851   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.5751061987
 Fermi energy:        -5.0521731039

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4679      2.00000
      2     -11.6563      2.00000
      3     -11.4306      2.00000
      4      -5.2949      2.00000
      5      -0.7198      0.00000
      6       0.3790      0.00000
      7       0.5996      0.00000
      8       0.6074      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
 -2.360  -4.072   0.014  -0.001   0.000
 -4.072  -6.938   0.027  -0.001   0.000
  0.014   0.027  -0.304  -0.001   0.000
 -0.001  -0.001  -0.001  -0.331  -0.000
  0.000   0.000   0.000  -0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.582  -0.676  -0.588   0.029  -0.007
 -0.676   0.148   0.111  -0.006   0.001
 -0.588   0.111   0.097  -0.003   0.001
  0.029  -0.006  -0.003   0.033  -0.000
 -0.007   0.001   0.001  -0.000   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2297: real time      0.2298
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2861: real time      0.2862
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1930: real time      0.1931
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      81.05485    81.57938   -35.95962     2.18234    -0.08708     0.12847
  Hartree   133.65352   133.51753   110.42418     0.13906    -0.00685    -0.01112
  E(xc)     -30.60421   -30.60631   -31.06853     0.00514    -0.00017    -0.00025
  Local    -279.66696  -279.69295  -171.61785    -1.51361     0.06324    -0.05359
  n-local   -22.49773   -22.55550   -25.01190    -0.08357     0.00316    -0.00933
  augment     1.17770     1.17541     2.08770    -0.00863     0.00042    -0.00018
  Kinetic   115.10981   115.23098   150.98073    -0.20263     0.00965     0.01035
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.63943    -1.21786    -0.03168     0.51811    -0.01763     0.06435
  in kB      -1.52006    -1.12918    -0.02937     0.48038    -0.01634     0.05966
  external pressure =       -0.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.782E+00 -.704E+02 0.325E+01   0.816E+00 0.770E+02 -.365E+01   -.103E+00 -.724E+01 0.319E+00   -.434E-07 -.758E-05 0.943E-06
   -.596E+02 0.339E+02 0.307E+01   0.639E+02 -.364E+02 -.337E+01   -.581E+01 0.329E+01 0.282E+00   -.771E-05 0.816E-05 0.246E-06
   0.612E+02 0.358E+02 0.328E+01   -.672E+02 -.393E+02 -.370E+01   0.638E+01 0.374E+01 0.325E+00   0.669E-05 0.760E-05 0.411E-06
   -.155E+01 0.887E+00 -.590E+01   0.247E+01 -.121E+01 0.107E+02   0.283E+00 -.591E-02 -.462E+01   -.123E-04 0.890E-04 0.158E-05
 -----------------------------------------------------------------------------------------------
   -.750E+00 0.209E+00 0.370E+01   -.209E-13 -.666E-14 0.000E+00   0.751E+00 -.209E+00 -.370E+01   -.134E-04 0.972E-04 0.318E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00030      6.78430      5.97647        -0.068524     -0.654053     -0.073113
      6.89481      5.25179      5.97673        -1.453364      0.779767     -0.017825
      5.11643      5.25689      5.97678         0.317610      0.208211     -0.093250
      5.98846      5.76729      6.03009         1.204278     -0.333925      0.184187
 -----------------------------------------------------------------------------------
    total drift:                                0.000067     -0.000317      0.000086


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.31064305 eV

  energy  without entropy=      -19.31064305  energy(sigma->0) =      -19.31064305
 d Force = 0.3301453E+00[-0.621E-01, 0.722E+00]  d Energy = 0.3513102E+00-0.212E-01
 d Force =-0.9670692E+00[-0.197E+01, 0.362E-01]  d Ewald  =-0.9201830E+00-0.469E-01
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2534: real time      0.2534


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -1.63943      0.51811      0.06435
      0.51811     -1.21786     -0.01763
      0.06435     -0.01763     -0.03168
  FORCES: max atom, RMS     1.649431    1.107597
  FORCE total and by dimension    2.215195    1.453364
  Stress total and by dimension    2.172027    1.639433
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0020
    WAVPRE:  cpu time      0.4654: real time      0.4656
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0119: real time      0.0119
     LOOP+:  cpu time     11.8010: real time     11.8076


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0989: real time      0.0991
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0387: real time      0.0388
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2073: real time      0.2075
    MIXING:  cpu time      0.1727: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      0.6484: real time      0.6491

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3168394E-02  (-0.2649339E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3188801 magnetization 

 Broyden mixing:
  rms(total) = 0.82023E-02    rms(broyden)= 0.79774E-02
  rms(prec ) = 0.93496E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.63749932
  -Hartree energ DENC   =      -377.58860612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77603755
  PAW double counting   =       587.51719629     -589.11726356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.67192196
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31381081 eV

  energy without entropy =      -19.31381081  energy(sigma->0) =      -19.31381081


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0971: real time      0.0972
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2110: real time      0.2111
    MIXING:  cpu time      0.1745: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      0.6624: real time      0.6627

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5652166E-05  (-0.1913889E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189164 magnetization 

 Broyden mixing:
  rms(total) = 0.63132E-02    rms(broyden)= 0.63051E-02
  rms(prec ) = 0.74257E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9816
  0.9816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.63749932
  -Hartree energ DENC   =      -377.56325910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77471430
  PAW double counting   =       587.42243894     -589.02208320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69637440
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31381647 eV

  energy without entropy =      -19.31381647  energy(sigma->0) =      -19.31381647


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0967: real time      0.0968
    SETDIJ:  cpu time      0.1332: real time      0.1332
     EDDAV:  cpu time      0.0505: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2135: real time      0.2136
    MIXING:  cpu time      0.1719: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time      0.6658: real time      0.6661

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5996918E-04  (-0.1239939E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189056 magnetization 

 Broyden mixing:
  rms(total) = 0.31058E-02    rms(broyden)= 0.31053E-02
  rms(prec ) = 0.36935E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5474
  0.9730  2.1218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.63749932
  -Hartree energ DENC   =      -377.56443253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77478827
  PAW double counting   =       587.33897545     -588.93838728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69544739
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31375650 eV

  energy without entropy =      -19.31375650  energy(sigma->0) =      -19.31375650


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0939
    SETDIJ:  cpu time      0.1295: real time      0.1296
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1944: real time      0.1944
    MIXING:  cpu time      0.1728: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      0.6396: real time      0.6400

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1356408E-04  (-0.1054411E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189061 magnetization 

 Broyden mixing:
  rms(total) = 0.77228E-03    rms(broyden)= 0.77226E-03
  rms(prec ) = 0.10809E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8062
  1.0090  2.2048  2.2048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.63749932
  -Hartree energ DENC   =      -377.56327394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77470625
  PAW double counting   =       587.24851198     -588.84765843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69677578
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31374293 eV

  energy without entropy =      -19.31374293  energy(sigma->0) =      -19.31374293


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2050: real time      0.2051
    MIXING:  cpu time      0.1754: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time      0.6541: real time      0.6543

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2588477E-05  (-0.1169019E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189069 magnetization 

 Broyden mixing:
  rms(total) = 0.32021E-03    rms(broyden)= 0.31976E-03
  rms(prec ) = 0.54644E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6694
  2.6765  0.9317  1.5346  1.5346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.63749932
  -Hartree energ DENC   =      -377.56329137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77468654
  PAW double counting   =       587.20477511     -588.80387262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69678499
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31374035 eV

  energy without entropy =      -19.31374035  energy(sigma->0) =      -19.31374035


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0987: real time      0.0987
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0499: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2100: real time      0.2100
    MIXING:  cpu time      0.1766: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time      0.6654: real time      0.6656

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3460332E-05  (-0.1635190E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189060 magnetization 

 Broyden mixing:
  rms(total) = 0.23593E-03    rms(broyden)= 0.23593E-03
  rms(prec ) = 0.41271E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8265
  2.9482  2.4422  0.9248  1.0977  1.7197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.63749932
  -Hartree energ DENC   =      -377.56267197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77465828
  PAW double counting   =       587.18707712     -588.78616066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69739357
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31374381 eV

  energy without entropy =      -19.31374381  energy(sigma->0) =      -19.31374381


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1312: real time      0.1313
     EDDAV:  cpu time      0.0371: real time      0.0372
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2096: real time      0.2096
    MIXING:  cpu time      0.1863: real time      0.1864
    --------------------------------------------
      LOOP:  cpu time      0.6576: real time      0.6579

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1662724E-04  (-0.2038020E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189075 magnetization 

 Broyden mixing:
  rms(total) = 0.12975E-03    rms(broyden)= 0.12971E-03
  rms(prec ) = 0.21836E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8372
  3.4080  2.7245  1.5792  0.9938  0.9938  1.3242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.63749932
  -Hartree energ DENC   =      -377.56160274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77459990
  PAW double counting   =       587.15905950     -588.75815751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69840658
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31376043 eV

  energy without entropy =      -19.31376043  energy(sigma->0) =      -19.31376043


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0947: real time      0.0948
    SETDIJ:  cpu time      0.1295: real time      0.1295
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1978: real time      0.1979
    MIXING:  cpu time      0.1794: real time      0.1795
    --------------------------------------------
      LOOP:  cpu time      0.6385: real time      0.6388

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1366846E-04  (-0.1725639E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189046 magnetization 

 Broyden mixing:
  rms(total) = 0.13011E-03    rms(broyden)= 0.13010E-03
  rms(prec ) = 0.16214E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1504
  5.0435  2.9025  2.1861  2.0747  1.0288  0.9085  0.9085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.63749932
  -Hartree energ DENC   =      -377.56162371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77459683
  PAW double counting   =       587.15950864     -588.75861093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69839192
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31377410 eV

  energy without entropy =      -19.31377410  energy(sigma->0) =      -19.31377410


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0948: real time      0.0949
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2087: real time      0.2088
    MIXING:  cpu time      0.1967: real time      0.1968
    --------------------------------------------
      LOOP:  cpu time      0.6798: real time      0.6800

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1082721E-04  (-0.1553360E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189045 magnetization 

 Broyden mixing:
  rms(total) = 0.55502E-04    rms(broyden)= 0.55501E-04
  rms(prec ) = 0.77627E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1779
  6.3409  2.6414  2.6414  1.5755  1.3230  1.0020  1.0020  0.8968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.63749932
  -Hartree energ DENC   =      -377.56137417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77457610
  PAW double counting   =       587.16766636     -588.76675951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69864071
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31378493 eV

  energy without entropy =      -19.31378493  energy(sigma->0) =      -19.31378493


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1153: real time      0.1153
    SETDIJ:  cpu time      0.1309: real time      0.1310
     EDDAV:  cpu time      0.0508: real time      0.0508
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2037: real time      0.2037
    MIXING:  cpu time      0.1846: real time      0.1847
    --------------------------------------------
      LOOP:  cpu time      0.6853: real time      0.6856

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3152062E-05  (-0.2223801E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189059 magnetization 

 Broyden mixing:
  rms(total) = 0.51923E-04    rms(broyden)= 0.51921E-04
  rms(prec ) = 0.68160E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1005
  6.4506  2.5466  2.5466  1.7361  1.7361  1.0547  1.0547  0.8894  0.8894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.63749932
  -Hartree energ DENC   =      -377.56090422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77455306
  PAW double counting   =       587.16378951     -588.76287865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69909477
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31378808 eV

  energy without entropy =      -19.31378808  energy(sigma->0) =      -19.31378808


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1015: real time      0.1016
    SETDIJ:  cpu time      0.1319: real time      0.1319
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2157: real time      0.2158
    MIXING:  cpu time      0.1981: real time      0.1981
    --------------------------------------------
      LOOP:  cpu time      0.6969: real time      0.6972

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2884273E-05  (-0.1600258E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189065 magnetization 

 Broyden mixing:
  rms(total) = 0.11419E-04    rms(broyden)= 0.11409E-04
  rms(prec ) = 0.22784E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3881
  8.1415  3.8811  2.5333  2.5333  1.7610  1.1124  1.1124  1.0577  0.9236  0.8251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.63749932
  -Hartree energ DENC   =      -377.56082637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77454838
  PAW double counting   =       587.16202388     -588.76111579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69916805
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31379096 eV

  energy without entropy =      -19.31379096  energy(sigma->0) =      -19.31379096


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0941: real time      0.0941
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1970: real time      0.1971
    MIXING:  cpu time      0.1891: real time      0.1892
    --------------------------------------------
      LOOP:  cpu time      0.6607: real time      0.6609

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1088874E-05  (-0.8315322E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189057 magnetization 

 Broyden mixing:
  rms(total) = 0.92507E-05    rms(broyden)= 0.92505E-05
  rms(prec ) = 0.14667E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2911
  8.3729  3.8711  2.6229  2.6229  1.7356  1.1530  1.1530  1.0568  0.8566  0.8785
  0.8785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.63749932
  -Hartree energ DENC   =      -377.56092175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77455341
  PAW double counting   =       587.16352520     -588.76261973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69907618
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31379205 eV

  energy without entropy =      -19.31379205  energy(sigma->0) =      -19.31379205


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1311: real time      0.1312
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2734: real time      0.2736

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5858025E-06  (-0.1256875E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3189057 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.63749932
  -Hartree energ DENC   =      -377.56101047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77455741
  PAW double counting   =       587.16248007     -588.76157422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.69899242
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31379264 eV

  energy without entropy =      -19.31379264  energy(sigma->0) =      -19.31379264


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1194       2 -42.8937       3 -43.1996       4 -72.5624
 
 
 
 E-fermi :  -5.0532     XC(G=0):  -0.4106     alpha+bet : -0.0982

 val. band max:       -5.3007521756   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7207587841   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.5799933914
 Fermi energy:        -5.0531982730

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4707      2.00000
      2     -11.6512      2.00000
      3     -11.4269      2.00000
      4      -5.3008      2.00000
      5      -0.7208      0.00000
      6       0.3764      0.00000
      7       0.6009      0.00000
      8       0.6070      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
 -2.360  -4.071   0.014  -0.001   0.000
 -4.071  -6.938   0.027  -0.001   0.000
  0.014   0.027  -0.304  -0.001   0.000
 -0.001  -0.001  -0.001  -0.331  -0.000
  0.000   0.000   0.000  -0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.580  -0.676  -0.587   0.032  -0.007
 -0.676   0.148   0.111  -0.007   0.001
 -0.587   0.111   0.096  -0.004   0.001
  0.032  -0.007  -0.004   0.033  -0.000
 -0.007   0.001   0.001  -0.000   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2742: real time      0.2742
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0314
    STRESS:  cpu time      0.2902: real time      0.2902
    FORCOR:  cpu time      0.1174: real time      0.1174
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1857: real time      0.1857
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      80.93892    81.41938   -35.72083     2.17152     0.30598     0.00343
  Hartree   133.61947   133.48258   110.45867     0.13880     0.07130    -0.04335
  E(xc)     -30.60318   -30.60534   -31.06594     0.00512     0.00142    -0.00090
  Local    -279.54970  -279.54943  -171.82428    -1.50729    -0.29910     0.07477
  n-local   -22.48546   -22.54121   -24.99447    -0.08315     0.01241    -0.01473
  augment     1.17743     1.17535     2.08444    -0.00856    -0.00276     0.00103
  Kinetic   115.13105   115.25443   150.90048    -0.20240    -0.11424     0.05989
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.63787    -1.23063    -0.02831     0.51404    -0.02499     0.08015
  in kB      -1.51861    -1.14102    -0.02625     0.47661    -0.02317     0.07432
  external pressure =       -0.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.775E+00 -.703E+02 0.362E+01   0.808E+00 0.769E+02 -.406E+01   -.102E+00 -.723E+01 0.353E+00   -.902E-06 -.253E-04 -.170E-04
   -.596E+02 0.339E+02 0.385E+01   0.639E+02 -.364E+02 -.422E+01   -.581E+01 0.329E+01 0.355E+00   -.200E-04 0.127E-04 -.149E-04
   0.611E+02 0.357E+02 0.394E+01   -.672E+02 -.393E+02 -.444E+01   0.637E+01 0.374E+01 0.391E+00   0.204E-04 0.140E-04 -.163E-04
   -.155E+01 0.886E+00 -.702E+01   0.247E+01 -.122E+01 0.127E+02   0.275E+00 0.157E-01 -.549E+01   -.755E-05 0.260E-04 -.318E-03
 -----------------------------------------------------------------------------------------------
   -.741E+00 0.185E+00 0.439E+01   -.124E-13 -.311E-14 0.178E-14   0.741E+00 -.185E+00 -.439E+01   -.806E-05 0.274E-04 -.366E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00030      6.78409      5.97750        -0.068604     -0.667435     -0.087449
      6.89439      5.25206      5.97119        -1.449732      0.777316     -0.015977
      5.11675      5.25711      5.97367         0.320472      0.209818     -0.109564
      5.98856      5.76701      6.03770         1.197863     -0.319698      0.212990
 -----------------------------------------------------------------------------------
    total drift:                                0.000057     -0.000307      0.000343


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.31379264 eV

  energy  without entropy=      -19.31379264  energy(sigma->0) =      -19.31379264
 d Force = 0.3148132E-02[ 0.327E-02, 0.303E-02]  d Energy = 0.3149590E-02-0.146E-05
 d Force = 0.3714110E-01[ 0.482E-01, 0.261E-01]  d Ewald  = 0.3714336E-01-0.226E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2532: real time      0.2532


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -1.63787      0.51404      0.08015
      0.51404     -1.23063     -0.02499
      0.08015     -0.02499     -0.02831
  FORCES: max atom, RMS     1.645052    1.107384
  FORCE total and by dimension    2.214768    1.449732
  Stress total and by dimension    2.177251    1.637865
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4355: real time      0.4356
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time     10.0731: real time     10.0790


--------------------------------------- Ionic step       52  -------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1314: real time      0.1314
     EDDAV:  cpu time      0.0368: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1957: real time      0.1959
    MIXING:  cpu time      0.1722: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      0.6297: real time      0.6301

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7807302E-02  (-0.2650589E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3197250 magnetization 

 Broyden mixing:
  rms(total) = 0.11183E-01    rms(broyden)= 0.11103E-01
  rms(prec ) = 0.12597E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.86434350
  -Hartree energ DENC   =      -377.66583608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77995038
  PAW double counting   =       587.16204018     -588.76113194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.81859847
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30598475 eV

  energy without entropy =      -19.30598475  energy(sigma->0) =      -19.30598475


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1915: real time      0.1917
    MIXING:  cpu time      0.1730: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      0.6513: real time      0.6515

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2138544E-03  (-0.4345997E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3194642 magnetization 

 Broyden mixing:
  rms(total) = 0.81350E-02    rms(broyden)= 0.81305E-02
  rms(prec ) = 0.92888E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1203
  1.1203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.86434350
  -Hartree energ DENC   =      -377.72814441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.78348310
  PAW double counting   =       587.61508478     -589.21523836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.75897489
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30619861 eV

  energy without entropy =      -19.30619861  energy(sigma->0) =      -19.30619861


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0939
    SETDIJ:  cpu time      0.1326: real time      0.1327
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1968: real time      0.1968
    MIXING:  cpu time      0.1750: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time      0.6600: real time      0.6602

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8714046E-04  (-0.1931943E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3194350 magnetization 

 Broyden mixing:
  rms(total) = 0.38167E-02    rms(broyden)= 0.38162E-02
  rms(prec ) = 0.43092E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5591
  1.0398  2.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.86434350
  -Hartree energ DENC   =      -377.73719612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.78402682
  PAW double counting   =       588.01130451     -589.61179840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.75003946
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30611147 eV

  energy without entropy =      -19.30611147  energy(sigma->0) =      -19.30611147


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1314: real time      0.1315
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2102: real time      0.2102
    MIXING:  cpu time      0.1782: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time      0.6624: real time      0.6627

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2251644E-05  (-0.1051886E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3194442 magnetization 

 Broyden mixing:
  rms(total) = 0.84555E-03    rms(broyden)= 0.84522E-03
  rms(prec ) = 0.10700E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6904
  2.5097  1.0855  1.4761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.86434350
  -Hartree energ DENC   =      -377.73847535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.78417439
  PAW double counting   =       588.36264525     -589.96335757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.74868712
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30610921 eV

  energy without entropy =      -19.30610921  energy(sigma->0) =      -19.30610921


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1319: real time      0.1319
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1974: real time      0.1974
    MIXING:  cpu time      0.1767: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time      0.6488: real time      0.6490

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3676468E-05  (-0.1465274E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3194364 magnetization 

 Broyden mixing:
  rms(total) = 0.49843E-03    rms(broyden)= 0.49828E-03
  rms(prec ) = 0.61846E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5503
  2.5597  0.8622  1.3896  1.3896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.86434350
  -Hartree energ DENC   =      -377.74032773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.78429281
  PAW double counting   =       588.48625417     -590.08704699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.74687632
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30611289 eV

  energy without entropy =      -19.30611289  energy(sigma->0) =      -19.30611289


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1319: real time      0.1321
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1950: real time      0.1950
    MIXING:  cpu time      0.1784: real time      0.1784
    --------------------------------------------
      LOOP:  cpu time      0.6478: real time      0.6480

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3711125E-05  (-0.2137453E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3194382 magnetization 

 Broyden mixing:
  rms(total) = 0.30778E-03    rms(broyden)= 0.30777E-03
  rms(prec ) = 0.42485E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7144
  2.6378  0.9608  1.0317  1.9709  1.9709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.86434350
  -Hartree energ DENC   =      -377.74003168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.78427414
  PAW double counting   =       588.48760163     -590.08838890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.74716297
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30611660 eV

  energy without entropy =      -19.30611660  energy(sigma->0) =      -19.30611660


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1317: real time      0.1318
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1947: real time      0.1947
    MIXING:  cpu time      0.1795: real time      0.1796
    --------------------------------------------
      LOOP:  cpu time      0.6365: real time      0.6369

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1069246E-04  (-0.1073327E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3194404 magnetization 

 Broyden mixing:
  rms(total) = 0.85963E-04    rms(broyden)= 0.85955E-04
  rms(prec ) = 0.18512E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7034
  2.7196  2.4635  1.5522  1.4890  0.9979  0.9979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.86434350
  -Hartree energ DENC   =      -377.73970928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.78424792
  PAW double counting   =       588.48211583     -590.08288991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.74748303
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30612729 eV

  energy without entropy =      -19.30612729  energy(sigma->0) =      -19.30612729


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1913: real time      0.1914
    MIXING:  cpu time      0.1817: real time      0.1819
    --------------------------------------------
      LOOP:  cpu time      0.6603: real time      0.6606

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1155310E-04  (-0.1261015E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3194385 magnetization 

 Broyden mixing:
  rms(total) = 0.93902E-04    rms(broyden)= 0.93898E-04
  rms(prec ) = 0.12751E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9026
  3.9016  2.5767  1.9685  1.9685  0.9936  0.9936  0.9159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.86434350
  -Hartree energ DENC   =      -377.74015998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.78426262
  PAW double counting   =       588.47671744     -590.07749220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.74705792
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30613885 eV

  energy without entropy =      -19.30613885  energy(sigma->0) =      -19.30613885


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1963: real time      0.1964
    MIXING:  cpu time      0.1831: real time      0.1831
    --------------------------------------------
      LOOP:  cpu time      0.6668: real time      0.6670

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6097048E-05  (-0.4698783E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3194395 magnetization 

 Broyden mixing:
  rms(total) = 0.27822E-04    rms(broyden)= 0.27820E-04
  rms(prec ) = 0.56764E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0356
  5.2257  2.5791  2.2854  1.7217  1.4349  0.9601  1.0391  1.0391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.86434350
  -Hartree energ DENC   =      -377.73987778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.78424185
  PAW double counting   =       588.47666326     -590.07743664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.74732682
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30614494 eV

  energy without entropy =      -19.30614494  energy(sigma->0) =      -19.30614494


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1317: real time      0.1319
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1966: real time      0.1967
    MIXING:  cpu time      0.1852: real time      0.1854
    --------------------------------------------
      LOOP:  cpu time      0.6691: real time      0.6695

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4216102E-05  (-0.2925491E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3194393 magnetization 

 Broyden mixing:
  rms(total) = 0.30222E-04    rms(broyden)= 0.30220E-04
  rms(prec ) = 0.43274E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2300
  6.6230  2.6733  2.6733  2.0660  2.0660  0.9925  0.9925  0.9914  0.9914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.86434350
  -Hartree energ DENC   =      -377.73977992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.78423291
  PAW double counting   =       588.47870803     -590.07948346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.74741790
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30614916 eV

  energy without entropy =      -19.30614916  energy(sigma->0) =      -19.30614916


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0937
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1904: real time      0.1904
    MIXING:  cpu time      0.1872: real time      0.1874
    --------------------------------------------
      LOOP:  cpu time      0.6648: real time      0.6650

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2287726E-05  (-0.1530603E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3194394 magnetization 

 Broyden mixing:
  rms(total) = 0.10445E-04    rms(broyden)= 0.10443E-04
  rms(prec ) = 0.18086E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2818
  7.2695  3.5176  2.5120  1.9608  1.9608  1.5743  0.9465  0.9465  1.0649  1.0649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.86434350
  -Hartree energ DENC   =      -377.73962241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.78422268
  PAW double counting   =       588.48051006     -590.08128513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.74756782
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30615145 eV

  energy without entropy =      -19.30615145  energy(sigma->0) =      -19.30615145


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0938
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2743: real time      0.2744

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7083827E-06  (-0.2321251E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3194394 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.86434350
  -Hartree energ DENC   =      -377.73958392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.78422080
  PAW double counting   =       588.47916429     -590.07993866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.74760585
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30615216 eV

  energy without entropy =      -19.30615216  energy(sigma->0) =      -19.30615216


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2014       2 -42.8477       3 -43.1989       4 -72.5612
 
 
 
 E-fermi :  -5.0544     XC(G=0):  -0.4115     alpha+bet : -0.0982

 val. band max:       -5.2987711433   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7187268120   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.5800443313
 Fermi energy:        -5.0544439525

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4789      2.00000
      2     -11.6903      2.00000
      3     -11.4058      2.00000
      4      -5.2988      2.00000
      5      -0.7187      0.00000
      6       0.3741      0.00000
      7       0.6003      0.00000
      8       0.6084      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
 -2.361  -4.073   0.014  -0.001   0.000
 -4.073  -6.940   0.028  -0.001   0.000
  0.014   0.028  -0.303  -0.001   0.000
 -0.001  -0.001  -0.001  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.615  -0.680  -0.603   0.034  -0.009
 -0.680   0.149   0.113  -0.008   0.001
 -0.603   0.113   0.101  -0.004   0.001
  0.034  -0.008  -0.004   0.034  -0.000
 -0.009   0.001   0.001  -0.000   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2262: real time      0.2262
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2900: real time      0.2902
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1845: real time      0.1846
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      80.32016    82.40322   -35.85907     2.51535    -0.58708     0.60263
  Hartree   133.64989   133.59322   110.49653     0.15473    -0.08924     0.07511
  E(xc)     -30.61499   -30.61374   -31.07664     0.00584    -0.00184     0.00150
  Local    -279.20197  -280.26757  -171.78238    -1.73645     0.49409    -0.47735
  n-local   -22.48825   -22.60870   -25.02394    -0.09758    -0.00252    -0.00121
  augment     1.18091     1.17206     2.08755    -0.00982     0.00416    -0.00370
  Kinetic   115.24497   115.23608   150.99551    -0.22894     0.14267    -0.12739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.77567    -0.95184    -0.02883     0.60314    -0.03976     0.06958
  in kB      -1.64638    -0.88253    -0.02673     0.55922    -0.03687     0.06452
  external pressure =       -0.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.922E+00 -.709E+02 0.383E+01   0.971E+00 0.780E+02 -.431E+01   -.122E+00 -.741E+01 0.383E+00   0.784E-05 0.103E-04 0.160E-04
   -.592E+02 0.339E+02 0.290E+01   0.633E+02 -.363E+02 -.318E+01   -.570E+01 0.326E+01 0.262E+00   -.879E-06 -.108E-04 0.106E-04
   0.610E+02 0.361E+02 0.363E+01   -.670E+02 -.396E+02 -.409E+01   0.635E+01 0.378E+01 0.361E+00   0.196E-05 -.176E-04 0.144E-04
   -.177E+01 0.147E+01 -.640E+01   0.279E+01 -.214E+01 0.116E+02   0.344E+00 -.126E+00 -.498E+01   0.537E-04 -.155E-03 0.146E-03
 -----------------------------------------------------------------------------------------------
   -.875E+00 0.508E+00 0.397E+01   0.129E-13 0.400E-14 -.178E-14   0.875E+00 -.508E+00 -.397E+01   0.626E-04 -.173E-03 0.187E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00028      6.78053      5.97154        -0.072793     -0.324172     -0.098326
      6.89616      5.25088      5.98119        -1.604812      0.887549     -0.016591
      5.11704      5.25721      5.97421         0.310924      0.230620     -0.098878
      5.98652      5.77165      6.03311         1.366681     -0.793997      0.213796
 -----------------------------------------------------------------------------------
    total drift:                                0.000069     -0.000275      0.000134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.30615216 eV

  energy  without entropy=      -19.30615216  energy(sigma->0) =      -19.30615216
 d Force =-0.7660900E-02[-0.972E-02,-0.560E-02]  d Energy =-0.7640483E-02-0.204E-04
 d Force =-0.2269099E+00[-0.223E+00,-0.230E+00]  d Ewald  =-0.2268442E+00-0.658E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2535: real time      0.2535


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -1.77567      0.60314      0.06958
      0.60314     -0.95184     -0.03976
      0.06958     -0.03976     -0.02883
  FORCES: max atom, RMS     1.833968    1.243693
  FORCE total and by dimension    2.487385    1.604812
  Stress total and by dimension    2.190945    1.775675
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0005: real time      0.0015
    WAVPRE:  cpu time      0.4290: real time      0.4292
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      9.2438: real time      9.2490


--------------------------------------- Ionic step       53  -------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1319: real time      0.1319
     EDDAV:  cpu time      0.0368: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1902: real time      0.1902
    MIXING:  cpu time      0.1726: real time      0.1726
    --------------------------------------------
      LOOP:  cpu time      0.6248: real time      0.6249

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7808293E-02  (-0.6315890E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3184447 magnetization 

 Broyden mixing:
  rms(total) = 0.19231E-01    rms(broyden)= 0.19197E-01
  rms(prec ) = 0.21607E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.56522345
  -Hartree energ DENC   =      -377.58235023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77586329
  PAW double counting   =       588.47792489     -590.07869911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.60516971
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31395974 eV

  energy without entropy =      -19.31395974  energy(sigma->0) =      -19.31395974


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1323: real time      0.1324
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1952: real time      0.1953
    MIXING:  cpu time      0.1739: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time      0.6569: real time      0.6573

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4693859E-03  (-0.1161435E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3189758 magnetization 

 Broyden mixing:
  rms(total) = 0.13323E-01    rms(broyden)= 0.13317E-01
  rms(prec ) = 0.15177E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1751
  1.1751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.56522345
  -Hartree energ DENC   =      -377.51305840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77195342
  PAW double counting   =       587.30957312     -588.90903233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.67233606
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31442913 eV

  energy without entropy =      -19.31442913  energy(sigma->0) =      -19.31442913


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0939
    SETDIJ:  cpu time      0.1323: real time      0.1323
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1976: real time      0.1976
    MIXING:  cpu time      0.1745: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time      0.6473: real time      0.6475

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3303321E-03  (-0.6615064E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3189604 magnetization 

 Broyden mixing:
  rms(total) = 0.57406E-02    rms(broyden)= 0.57394E-02
  rms(prec ) = 0.63463E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5411
  1.0994  1.9827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.56522345
  -Hartree energ DENC   =      -377.51305875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77178804
  PAW double counting   =       587.03839720     -588.63776229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.67193412
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31409879 eV

  energy without entropy =      -19.31409879  energy(sigma->0) =      -19.31409879


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1324: real time      0.1324
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1958: real time      0.1959
    MIXING:  cpu time      0.1758: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      0.6466: real time      0.6469

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8667712E-05  (-0.3023770E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3189598 magnetization 

 Broyden mixing:
  rms(total) = 0.11570E-02    rms(broyden)= 0.11563E-02
  rms(prec ) = 0.13019E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4985
  2.2186  1.1385  1.1385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.56522345
  -Hartree energ DENC   =      -377.51116230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77157661
  PAW double counting   =       586.85465014     -588.45391617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.67370952
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31409013 eV

  energy without entropy =      -19.31409013  energy(sigma->0) =      -19.31409013


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1323: real time      0.1324
     EDDAV:  cpu time      0.0371: real time      0.0371
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1896: real time      0.1897
    MIXING:  cpu time      0.1771: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time      0.6295: real time      0.6298

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1111994E-04  (-0.3129717E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3189726 magnetization 

 Broyden mixing:
  rms(total) = 0.78184E-03    rms(broyden)= 0.78171E-03
  rms(prec ) = 0.86634E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5616
  2.3647  0.9460  1.4678  1.4678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.56522345
  -Hartree energ DENC   =      -377.50879310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77145692
  PAW double counting   =       586.84542695     -588.44466500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.67599814
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31410125 eV

  energy without entropy =      -19.31410125  energy(sigma->0) =      -19.31410125


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0941
    SETDIJ:  cpu time      0.1322: real time      0.1322
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1970: real time      0.1970
    MIXING:  cpu time      0.1783: real time      0.1784
    --------------------------------------------
      LOOP:  cpu time      0.6384: real time      0.6388

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5573073E-05  (-0.6256653E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3189702 magnetization 

 Broyden mixing:
  rms(total) = 0.34489E-03    rms(broyden)= 0.34486E-03
  rms(prec ) = 0.43971E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6004
  2.5204  1.7473  1.7473  0.9934  0.9934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.56522345
  -Hartree energ DENC   =      -377.50967140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77150006
  PAW double counting   =       586.85595287     -588.45521046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.67514901
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31410682 eV

  energy without entropy =      -19.31410682  energy(sigma->0) =      -19.31410682


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.0941
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1912: real time      0.1913
    MIXING:  cpu time      0.1803: real time      0.1803
    --------------------------------------------
      LOOP:  cpu time      0.6465: real time      0.6467

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7191849E-05  (-0.9194425E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3189725 magnetization 

 Broyden mixing:
  rms(total) = 0.76498E-04    rms(broyden)= 0.76442E-04
  rms(prec ) = 0.18527E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5380
  2.5731  1.9544  1.3752  1.3752  0.9751  0.9751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.56522345
  -Hartree energ DENC   =      -377.50936372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77148249
  PAW double counting   =       586.87691999     -588.47618558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.67543832
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31411401 eV

  energy without entropy =      -19.31411401  energy(sigma->0) =      -19.31411401


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1905: real time      0.1907
    MIXING:  cpu time      0.1813: real time      0.1813
    --------------------------------------------
      LOOP:  cpu time      0.6461: real time      0.6463

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6728145E-05  (-0.4443155E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3189730 magnetization 

 Broyden mixing:
  rms(total) = 0.96193E-04    rms(broyden)= 0.96191E-04
  rms(prec ) = 0.15890E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7993
  3.4866  2.4354  1.8496  1.8496  0.9447  1.0148  1.0148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.56522345
  -Hartree energ DENC   =      -377.50922699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77147285
  PAW double counting   =       586.88193699     -588.48120331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.67557140
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31412074 eV

  energy without entropy =      -19.31412074  energy(sigma->0) =      -19.31412074


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0936
    SETDIJ:  cpu time      0.1321: real time      0.1321
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1953: real time      0.1953
    MIXING:  cpu time      0.1839: real time      0.1839
    --------------------------------------------
      LOOP:  cpu time      0.6538: real time      0.6541

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1046864E-04  (-0.1222025E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3189725 magnetization 

 Broyden mixing:
  rms(total) = 0.74489E-04    rms(broyden)= 0.74484E-04
  rms(prec ) = 0.88923E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8259
  4.2250  2.5151  1.6943  1.5970  1.5970  1.0265  1.0265  0.9260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.56522345
  -Hartree energ DENC   =      -377.50929397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77147092
  PAW double counting   =       586.88498025     -588.48424732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.67551222
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31413121 eV

  energy without entropy =      -19.31413121  energy(sigma->0) =      -19.31413121


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0939
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0615: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1919: real time      0.1920
    MIXING:  cpu time      0.1853: real time      0.1853
    --------------------------------------------
      LOOP:  cpu time      0.6638: real time      0.6645

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3048262E-05  (-0.1659467E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3189718 magnetization 

 Broyden mixing:
  rms(total) = 0.25618E-04    rms(broyden)= 0.25612E-04
  rms(prec ) = 0.40097E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9343
  5.5102  2.4857  2.0178  1.7527  1.7527  0.9408  0.9408  1.0041  1.0041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.56522345
  -Hartree energ DENC   =      -377.50927152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77146742
  PAW double counting   =       586.88369078     -588.48295891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.67553315
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31413426 eV

  energy without entropy =      -19.31413426  energy(sigma->0) =      -19.31413426


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1901: real time      0.1902
    MIXING:  cpu time      0.1876: real time      0.1877
    --------------------------------------------
      LOOP:  cpu time      0.6520: real time      0.6522

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1705156E-05  (-0.5067999E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3189722 magnetization 

 Broyden mixing:
  rms(total) = 0.21253E-04    rms(broyden)= 0.21253E-04
  rms(prec ) = 0.30364E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0839
  6.9130  2.7579  2.2668  1.6992  1.6992  0.9242  0.9866  1.2429  1.2429  1.1065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.56522345
  -Hartree energ DENC   =      -377.50909189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77145704
  PAW double counting   =       586.88153123     -588.48079783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.67570563
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31413596 eV

  energy without entropy =      -19.31413596  energy(sigma->0) =      -19.31413596


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1318: real time      0.1319
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1970: real time      0.1970
    MIXING:  cpu time      0.1896: real time      0.1897
    --------------------------------------------
      LOOP:  cpu time      0.6611: real time      0.6613

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1216635E-05  (-0.4272902E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3189723 magnetization 

 Broyden mixing:
  rms(total) = 0.10157E-04    rms(broyden)= 0.10156E-04
  rms(prec ) = 0.15560E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2020
  7.6584  3.3127  2.5402  1.8779  1.8779  1.8433  0.9173  1.0265  1.0265  1.0707
  1.0707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.56522345
  -Hartree energ DENC   =      -377.50902990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77145404
  PAW double counting   =       586.88041717     -588.47968302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.67576660
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31413718 eV

  energy without entropy =      -19.31413718  energy(sigma->0) =      -19.31413718


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1317: real time      0.1317
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2743: real time      0.2745

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6878431E-06  (-0.2457995E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3189723 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       126.56522345
  -Hartree energ DENC   =      -377.50897420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77145145
  PAW double counting   =       586.88082704     -588.48009262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.67582066
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31413787 eV

  energy without entropy =      -19.31413787  energy(sigma->0) =      -19.31413787


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0234       2 -42.9575       3 -43.2204       4 -72.5611
 
 
 
 E-fermi :  -5.0508     XC(G=0):  -0.4102     alpha+bet : -0.0982

 val. band max:       -5.2957909159   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7203419059   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.5754490100
 Fermi energy:        -5.0508143530

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4639      2.00000
      2     -11.6382      2.00000
      3     -11.4401      2.00000
      4      -5.2958      2.00000
      5      -0.7203      0.00000
      6       0.3766      0.00000
      7       0.6021      0.00000
      8       0.6078      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
 -2.359  -4.070   0.014  -0.001   0.000
 -4.070  -6.935   0.026  -0.001   0.000
  0.014   0.026  -0.305  -0.001   0.000
 -0.001  -0.001  -0.001  -0.331  -0.000
  0.000   0.000   0.000  -0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.536  -0.669  -0.568   0.031  -0.006
 -0.669   0.146   0.108  -0.007   0.001
 -0.568   0.108   0.091  -0.004   0.001
  0.031  -0.007  -0.004   0.031  -0.000
 -0.006   0.001   0.001  -0.000   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2319: real time      0.2320
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2898: real time      0.2898
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1865: real time      0.1866
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      82.13287    80.32261   -35.89029     1.80348    -0.39405     0.46641
  Hartree   133.69218   133.41090   110.40592     0.11297    -0.08740     0.05917
  E(xc)     -30.59648   -30.60421   -31.06334     0.00415    -0.00182     0.00118
  Local    -280.38556  -278.79406  -171.63950    -1.24258     0.38120    -0.37042
  n-local   -22.52479   -22.49449   -24.99790    -0.06953    -0.01003    -0.00070
  augment     1.17302     1.18007     2.08623    -0.00735     0.00308    -0.00293
  Kinetic   114.97467   115.32005   150.93478    -0.16379     0.13272    -0.09967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.40049    -1.52553    -0.03049     0.43735     0.02370     0.05304
  in kB      -1.29852    -1.41445    -0.02827     0.40551     0.02197     0.04918
  external pressure =       -0.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.640E+00 -.696E+02 0.360E+01   0.663E+00 0.756E+02 -.399E+01   -.821E-01 -.701E+01 0.345E+00   -.107E-05 0.196E-04 -.110E-05
   -.602E+02 0.339E+02 0.299E+01   0.649E+02 -.366E+02 -.331E+01   -.596E+01 0.333E+01 0.279E+00   -.586E-05 0.854E-05 -.593E-06
   0.615E+02 0.355E+02 0.355E+01   -.677E+02 -.390E+02 -.400E+01   0.644E+01 0.371E+01 0.354E+00   -.130E-05 0.390E-05 -.102E-05
   -.133E+01 0.789E-01 -.623E+01   0.212E+01 0.919E-01 0.113E+02   0.247E+00 0.133E+00 -.488E+01   -.681E-05 -.322E-04 -.154E-04
 -----------------------------------------------------------------------------------------------
   -.650E+00 -.175E+00 0.391E+01   -.111E-13 0.588E-14 0.178E-14   0.650E+00 0.175E+00 -.391E+01   -.150E-04 -.216E-06 -.181E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00020      6.78817      5.97232        -0.059601     -1.065654     -0.047865
      6.89279      5.25327      5.98037        -1.244404      0.626474     -0.040833
      5.11672      5.25755      5.97502         0.266492      0.135191     -0.103413
      5.99029      5.76128      6.03235         1.037512      0.303989      0.192111
 -----------------------------------------------------------------------------------
    total drift:                                0.000118     -0.000275      0.000138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.31413787 eV

  energy  without entropy=      -19.31413787  energy(sigma->0) =      -19.31413787
 d Force = 0.8081800E-02[-0.196E-02, 0.181E-01]  d Energy = 0.7985710E-02 0.961E-04
 d Force = 0.2992750E+00[ 0.274E+00, 0.324E+00]  d Ewald  = 0.2991201E+00 0.155E-03
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2527: real time      0.2528


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -1.40049      0.43735      0.05304
      0.43735     -1.52553      0.02370
      0.05304      0.02370     -0.03049
  FORCES: max atom, RMS     1.393800    1.047602
  FORCE total and by dimension    2.095203    1.244404
  Stress total and by dimension    2.163065    1.525528
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0005: real time      0.0017
    WAVPRE:  cpu time      0.4273: real time      0.4275
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0105: real time      0.0105
     LOOP+:  cpu time      9.8190: real time      9.8252


--------------------------------------- Ionic step       54  -------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1918: real time      0.1919
    MIXING:  cpu time      0.1721: real time      0.1721
    --------------------------------------------
      LOOP:  cpu time      0.6261: real time      0.6263

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8950585E-02  (-0.4362931E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3173287 magnetization 

 Broyden mixing:
  rms(total) = 0.17023E-01    rms(broyden)= 0.16990E-01
  rms(prec ) = 0.19406E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.74746697
  -Hartree energ DENC   =      -377.05283886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.74813910
  PAW double counting   =       586.88158741     -588.48085374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.28193515
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30518659 eV

  energy without entropy =      -19.30518659  energy(sigma->0) =      -19.30518659


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0939
    SETDIJ:  cpu time      0.1319: real time      0.1319
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1898: real time      0.1899
    MIXING:  cpu time      0.1734: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      0.6382: real time      0.6384

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2789277E-03  (-0.9033691E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3176684 magnetization 

 Broyden mixing:
  rms(total) = 0.11462E-01    rms(broyden)= 0.11456E-01
  rms(prec ) = 0.13001E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1551
  1.1551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.74746697
  -Hartree energ DENC   =      -376.88487219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73861585
  PAW double counting   =       585.17795826     -586.77510353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.44277857
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30546552 eV

  energy without entropy =      -19.30546552  energy(sigma->0) =      -19.30546552


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1319: real time      0.1320
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1953: real time      0.1953
    MIXING:  cpu time      0.1744: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      0.6569: real time      0.6571

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2118025E-03  (-0.5052086E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3178547 magnetization 

 Broyden mixing:
  rms(total) = 0.51774E-02    rms(broyden)= 0.51763E-02
  rms(prec ) = 0.57107E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5063
  1.1541  1.8584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.74746697
  -Hartree energ DENC   =      -376.83801484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73577950
  PAW double counting   =       583.98596565     -585.58220382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.48749485
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30525372 eV

  energy without entropy =      -19.30525372  energy(sigma->0) =      -19.30525372


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1905: real time      0.1905
    MIXING:  cpu time      0.1757: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      0.6285: real time      0.6288

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5311585E-05  (-0.1668316E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3177874 magnetization 

 Broyden mixing:
  rms(total) = 0.14123E-02    rms(broyden)= 0.14119E-02
  rms(prec ) = 0.15403E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5332
  2.3592  1.1202  1.1202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.74746697
  -Hartree energ DENC   =      -376.84961207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73622302
  PAW double counting   =       583.13934375     -584.73538106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.47653669
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30524841 eV

  energy without entropy =      -19.30524841  energy(sigma->0) =      -19.30524841


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1949: real time      0.1950
    MIXING:  cpu time      0.1776: real time      0.1776
    --------------------------------------------
      LOOP:  cpu time      0.6468: real time      0.6471

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9213260E-05  (-0.2524286E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3177944 magnetization 

 Broyden mixing:
  rms(total) = 0.71341E-03    rms(broyden)= 0.71333E-03
  rms(prec ) = 0.82177E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5280
  2.5297  1.3810  1.3810  0.8204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.74746697
  -Hartree energ DENC   =      -376.84609992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73600135
  PAW double counting   =       582.73415227     -584.32996890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.48005706
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30525762 eV

  energy without entropy =      -19.30525762  energy(sigma->0) =      -19.30525762


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1317: real time      0.1318
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2053: real time      0.2053
    MIXING:  cpu time      0.1806: real time      0.1807
    --------------------------------------------
      LOOP:  cpu time      0.6483: real time      0.6486

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4483278E-05  (-0.1304754E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3178124 magnetization 

 Broyden mixing:
  rms(total) = 0.38543E-03    rms(broyden)= 0.38540E-03
  rms(prec ) = 0.47621E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5620
  2.6934  1.8152  1.0412  1.0412  1.2190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.74746697
  -Hartree energ DENC   =      -376.84207162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73578283
  PAW double counting   =       582.62649726     -584.22222547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.48395974
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30526210 eV

  energy without entropy =      -19.30526210  energy(sigma->0) =      -19.30526210


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0939
    SETDIJ:  cpu time      0.1314: real time      0.1315
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1953: real time      0.1953
    MIXING:  cpu time      0.1835: real time      0.1837
    --------------------------------------------
      LOOP:  cpu time      0.6411: real time      0.6415

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6575145E-05  (-0.1407989E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3177966 magnetization 

 Broyden mixing:
  rms(total) = 0.86746E-04    rms(broyden)= 0.86690E-04
  rms(prec ) = 0.19037E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5185
  2.6479  1.8906  1.5111  0.9487  0.9487  1.1642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.74746697
  -Hartree energ DENC   =      -376.84596460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73599980
  PAW double counting   =       582.61129737     -584.20705618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.48025971
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30526868 eV

  energy without entropy =      -19.30526868  energy(sigma->0) =      -19.30526868


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0615: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1932: real time      0.1932
    MIXING:  cpu time      0.1805: real time      0.1805
    --------------------------------------------
      LOOP:  cpu time      0.6606: real time      0.6608

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4822643E-05  (-0.4305104E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3177951 magnetization 

 Broyden mixing:
  rms(total) = 0.84914E-04    rms(broyden)= 0.84901E-04
  rms(prec ) = 0.15789E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4583
  2.5118  2.1437  1.3240  1.3240  0.8931  1.0057  1.0057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.74746697
  -Hartree energ DENC   =      -376.84625435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73601174
  PAW double counting   =       582.61706770     -584.21283194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.47998130
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30527350 eV

  energy without entropy =      -19.30527350  energy(sigma->0) =      -19.30527350


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1030: real time      0.1030
    SETDIJ:  cpu time      0.1325: real time      0.1326
     EDDAV:  cpu time      0.0624: real time      0.0624
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1975: real time      0.1975
    MIXING:  cpu time      0.1819: real time      0.1819
    --------------------------------------------
      LOOP:  cpu time      0.6773: real time      0.6775

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5857861E-05  (-0.2833615E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3177998 magnetization 

 Broyden mixing:
  rms(total) = 0.61760E-04    rms(broyden)= 0.61757E-04
  rms(prec ) = 0.11204E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7550
  4.1414  2.5074  1.7290  1.7290  0.9892  0.9892  0.9382  1.0167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.74746697
  -Hartree energ DENC   =      -376.84519196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73595196
  PAW double counting   =       582.62472383     -584.22048249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.48099534
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30527936 eV

  energy without entropy =      -19.30527936  energy(sigma->0) =      -19.30527936


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0971: real time      0.0972
    SETDIJ:  cpu time      0.1302: real time      0.1303
     EDDAV:  cpu time      0.0629: real time      0.0629
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2077: real time      0.2077
    MIXING:  cpu time      0.1844: real time      0.1844
    --------------------------------------------
      LOOP:  cpu time      0.6824: real time      0.6827

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7357201E-05  (-0.8063170E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3177996 magnetization 

 Broyden mixing:
  rms(total) = 0.24787E-04    rms(broyden)= 0.24779E-04
  rms(prec ) = 0.45390E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9563
  5.4964  2.6268  2.3763  1.5702  1.5702  1.0349  1.0349  0.9677  0.9291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.74746697
  -Hartree energ DENC   =      -376.84507740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73594076
  PAW double counting   =       582.61827458     -584.21403150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.48110779
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30528672 eV

  energy without entropy =      -19.30528672  energy(sigma->0) =      -19.30528672


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0944: real time      0.0945
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1888: real time      0.1889
    MIXING:  cpu time      0.1892: real time      0.1892
    --------------------------------------------
      LOOP:  cpu time      0.6642: real time      0.6644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3344863E-05  (-0.2088131E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3177978 magnetization 

 Broyden mixing:
  rms(total) = 0.33983E-04    rms(broyden)= 0.33982E-04
  rms(prec ) = 0.39895E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0054
  6.4412  2.7652  2.3736  1.7691  1.7691  1.0106  1.0106  1.0551  0.9295  0.9295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.74746697
  -Hartree energ DENC   =      -376.84526302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73595057
  PAW double counting   =       582.61894702     -584.21470567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.48093360
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30529006 eV

  energy without entropy =      -19.30529006  energy(sigma->0) =      -19.30529006


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0948: real time      0.0949
    SETDIJ:  cpu time      0.1349: real time      0.1350
     EDDAV:  cpu time      0.0629: real time      0.0629
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2927: real time      0.2929

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9206145E-06  (-0.2654536E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3177978 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.74746697
  -Hartree energ DENC   =      -376.84511306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73594377
  PAW double counting   =       582.61844591     -584.21420290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.48107934
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30529098 eV

  energy without entropy =      -19.30529098  energy(sigma->0) =      -19.30529098


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1192       2 -42.9132       3 -43.0748       4 -72.5641
 
 
 
 E-fermi :  -5.0451     XC(G=0):  -0.4149     alpha+bet : -0.0982

 val. band max:       -5.2882736420   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7299817290   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.5582919130
 Fermi energy:        -5.0450693121

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4275      2.00000
      2     -11.5876      2.00000
      3     -11.4371      2.00000
      4      -5.2883      2.00000
      5      -0.7300      0.00000
      6       0.3676      0.00000
      7       0.5984      0.00000
      8       0.6023      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
 -2.360  -4.072   0.014  -0.001   0.000
 -4.072  -6.938   0.027  -0.001   0.000
  0.014   0.027  -0.304  -0.001   0.000
 -0.001  -0.001  -0.001  -0.331  -0.000
  0.000   0.000   0.000  -0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.577  -0.675  -0.586   0.029  -0.004
 -0.675   0.148   0.111  -0.007   0.001
 -0.586   0.111   0.096  -0.003   0.001
  0.029  -0.007  -0.003   0.033  -0.000
 -0.004   0.001   0.001  -0.000   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2473: real time      0.2473
    FORLOC:  cpu time      0.0264: real time      0.0264
    FORNL :  cpu time      0.0318: real time      0.0319
    STRESS:  cpu time      0.2871: real time      0.2872
    FORCOR:  cpu time      0.1183: real time      0.1183
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1828: real time      0.1829
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      80.14053    81.55801   -35.95110     1.26119    -0.10971     0.01189
  Hartree   133.36918   133.32280   110.15288     0.09738    -0.00420    -0.01741
  E(xc)     -30.56230   -30.56162   -31.02640     0.00339    -0.00010    -0.00037
  Local    -278.78039  -279.48949  -171.26247    -0.91402     0.07091     0.02382
  n-local   -22.36211   -22.44612   -24.93027    -0.04445     0.00465    -0.00601
  augment     1.17829     1.17237     2.08332    -0.00467     0.00054     0.00036
  Kinetic   114.90169   114.90453   150.76800    -0.13690     0.00739     0.02289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.98151    -1.40593    -0.03245     0.26192    -0.03051     0.03517
  in kB      -1.83723    -1.30356    -0.03008     0.24285    -0.02829     0.03261
  external pressure =       -1.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.470E+00 -.703E+02 0.330E+01   0.488E+00 0.768E+02 -.369E+01   -.620E-01 -.722E+01 0.322E+00   -.170E-04 -.182E-04 0.229E-05
   -.595E+02 0.342E+02 0.315E+01   0.640E+02 -.368E+02 -.346E+01   -.582E+01 0.335E+01 0.291E+00   -.217E-04 -.700E-05 0.107E-04
   0.603E+02 0.353E+02 0.321E+01   -.656E+02 -.384E+02 -.358E+01   0.612E+01 0.359E+01 0.308E+00   0.184E-04 0.675E-05 0.524E-05
   -.735E+00 0.109E+01 -.588E+01   0.120E+01 -.158E+01 0.107E+02   0.167E+00 -.702E-01 -.469E+01   -.957E-04 -.832E-04 0.400E-04
 -----------------------------------------------------------------------------------------------
   -.399E+00 0.349E+00 0.377E+01   0.844E-14 0.244E-14 0.178E-14   0.399E+00 -.349E+00 -.377E+01   -.116E-03 -.102E-03 0.582E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00063      6.78748      5.97625        -0.044242     -0.695493     -0.075104
      6.89560      5.25078      5.97615        -1.375689      0.772988     -0.023993
      5.11029      5.25248      5.97697         0.787163      0.487694     -0.064914
      5.99348      5.76953      6.03069         0.632768     -0.565190      0.164010
 -----------------------------------------------------------------------------------
    total drift:                                0.000048     -0.000194      0.000099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.30529098 eV

  energy  without entropy=      -19.30529098  energy(sigma->0) =      -19.30529098
 d Force =-0.8795026E-02[-0.161E-01,-0.148E-02]  d Energy =-0.8846885E-02 0.519E-04
 d Force = 0.8177875E+00[ 0.802E+00, 0.834E+00]  d Ewald  = 0.8177565E+00 0.310E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2527: real time      0.2527


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -1.98151      0.26192      0.03517
      0.26192     -1.40593     -0.03051
      0.03517     -0.03051     -0.03245
  FORCES: max atom, RMS     1.578165    1.071253
  FORCE total and by dimension    2.142506    1.375689
  Stress total and by dimension    2.458781    1.981510
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0006: real time      0.0018
    WAVPRE:  cpu time      0.4422: real time      0.4424
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0108: real time      0.0108
     LOOP+:  cpu time      9.2695: real time      9.2750


--------------------------------------- Ionic step       55  -------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0945: real time      0.0945
    SETDIJ:  cpu time      0.1307: real time      0.1309
     EDDAV:  cpu time      0.0372: real time      0.0372
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2035: real time      0.2035
    MIXING:  cpu time      0.1761: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time      0.6421: real time      0.6424

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1755457E-01  (-0.6452393E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3184372 magnetization 

 Broyden mixing:
  rms(total) = 0.19293E-01    rms(broyden)= 0.19254E-01
  rms(prec ) = 0.21545E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.89168634
  -Hartree energ DENC   =      -376.89812957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.73904063
  PAW double counting   =       582.61868661     -584.21444349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.55782368
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.28773549 eV

  energy without entropy =      -19.28773549  energy(sigma->0) =      -19.28773549


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1074: real time      0.1075
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2245: real time      0.2245
    MIXING:  cpu time      0.2044: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time      0.7178: real time      0.7181

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4973735E-03  (-0.1155588E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3181996 magnetization 

 Broyden mixing:
  rms(total) = 0.13307E-01    rms(broyden)= 0.13302E-01
  rms(prec ) = 0.15164E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1143
  1.1143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.89168634
  -Hartree energ DENC   =      -376.92481418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.74056356
  PAW double counting   =       583.72135961     -585.31801577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.53226010
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.28823286 eV

  energy without entropy =      -19.28823286  energy(sigma->0) =      -19.28823286


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.0941
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1971: real time      0.1972
    MIXING:  cpu time      0.1740: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time      0.6452: real time      0.6454

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3183544E-03  (-0.6047798E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3181015 magnetization 

 Broyden mixing:
  rms(total) = 0.60882E-02    rms(broyden)= 0.60874E-02
  rms(prec ) = 0.67495E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5360
  1.1140  1.9580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.89168634
  -Hartree energ DENC   =      -376.94364618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.74170788
  PAW double counting   =       583.70779443     -585.30470113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.51400352
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.28791451 eV

  energy without entropy =      -19.28791451  energy(sigma->0) =      -19.28791451


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1315: real time      0.1317
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1906: real time      0.1906
    MIXING:  cpu time      0.1751: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      0.6275: real time      0.6278

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1766646E-04  (-0.3159771E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3181131 magnetization 

 Broyden mixing:
  rms(total) = 0.12403E-02    rms(broyden)= 0.12397E-02
  rms(prec ) = 0.13740E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4438
  2.1318  1.0998  1.0998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.89168634
  -Hartree energ DENC   =      -376.94037717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.74165328
  PAW double counting   =       583.60601281     -585.20287831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.51724146
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.28789684 eV

  energy without entropy =      -19.28789684  energy(sigma->0) =      -19.28789684


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1311: real time      0.1312
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1900: real time      0.1900
    MIXING:  cpu time      0.1765: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time      0.6282: real time      0.6286

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1190810E-04  (-0.3985309E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3181013 magnetization 

 Broyden mixing:
  rms(total) = 0.85430E-03    rms(broyden)= 0.85414E-03
  rms(prec ) = 0.93877E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5245
  2.3417  0.9151  1.4205  1.4205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.89168634
  -Hartree energ DENC   =      -376.94191339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.74174094
  PAW double counting   =       583.52203155     -585.11889933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.51580254
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.28790875 eV

  energy without entropy =      -19.28790875  energy(sigma->0) =      -19.28790875


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1961: real time      0.1962
    MIXING:  cpu time      0.1778: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time      0.6353: real time      0.6356

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6046622E-05  (-0.6925555E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3180948 magnetization 

 Broyden mixing:
  rms(total) = 0.39004E-03    rms(broyden)= 0.39002E-03
  rms(prec ) = 0.48994E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6024
  2.6353  1.9383  0.9452  1.1859  1.3073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.89168634
  -Hartree energ DENC   =      -376.94329894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.74182099
  PAW double counting   =       583.48219393     -585.07905715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.51450764
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.28791480 eV

  energy without entropy =      -19.28791480  energy(sigma->0) =      -19.28791480


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1313: real time      0.1314
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1965: real time      0.1965
    MIXING:  cpu time      0.1789: real time      0.1789
    --------------------------------------------
      LOOP:  cpu time      0.6372: real time      0.6374

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8165071E-05  (-0.1472094E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3180996 magnetization 

 Broyden mixing:
  rms(total) = 0.84314E-04    rms(broyden)= 0.84272E-04
  rms(prec ) = 0.19398E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5115
  2.6090  1.8086  1.3422  1.3422  0.9834  0.9834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.89168634
  -Hartree energ DENC   =      -376.94199230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.74174582
  PAW double counting   =       583.43520088     -585.03203094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.51578044
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.28792296 eV

  energy without entropy =      -19.28792296  energy(sigma->0) =      -19.28792296


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1311: real time      0.1312
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1944: real time      0.1946
    MIXING:  cpu time      0.1808: real time      0.1808
    --------------------------------------------
      LOOP:  cpu time      0.6487: real time      0.6492

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5899620E-05  (-0.4780590E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3181005 magnetization 

 Broyden mixing:
  rms(total) = 0.61935E-04    rms(broyden)= 0.61930E-04
  rms(prec ) = 0.14689E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5656
  2.4361  2.3234  1.6084  1.6084  1.0451  1.0451  0.8928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.89168634
  -Hartree energ DENC   =      -376.94159354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.74172110
  PAW double counting   =       583.43481516     -585.03164483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.51616077
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.28792886 eV

  energy without entropy =      -19.28792886  energy(sigma->0) =      -19.28792886


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1964: real time      0.1964
    MIXING:  cpu time      0.1820: real time      0.1821
    --------------------------------------------
      LOOP:  cpu time      0.6520: real time      0.6522

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1053515E-04  (-0.9826019E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3180990 magnetization 

 Broyden mixing:
  rms(total) = 0.32498E-04    rms(broyden)= 0.32496E-04
  rms(prec ) = 0.66909E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7747
  4.2504  2.5156  1.6748  1.6748  1.1406  0.9022  1.0195  1.0195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.89168634
  -Hartree energ DENC   =      -376.94171940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.74172208
  PAW double counting   =       583.42559776     -585.02242847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.51604538
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.28793940 eV

  energy without entropy =      -19.28793940  energy(sigma->0) =      -19.28793940


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1946: real time      0.1947
    MIXING:  cpu time      0.1843: real time      0.1843
    --------------------------------------------
      LOOP:  cpu time      0.6526: real time      0.6529

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3608888E-05  (-0.2259607E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3180990 magnetization 

 Broyden mixing:
  rms(total) = 0.32672E-04    rms(broyden)= 0.32671E-04
  rms(prec ) = 0.49242E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1382
  6.6380  2.5965  2.5965  1.6827  1.6827  0.9216  0.9992  1.0634  1.0634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.89168634
  -Hartree energ DENC   =      -376.94159981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.74171376
  PAW double counting   =       583.42368461     -585.02051394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.51616164
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.28794301 eV

  energy without entropy =      -19.28794301  energy(sigma->0) =      -19.28794301


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1309: real time      0.1310
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1971: real time      0.1971
    MIXING:  cpu time      0.1871: real time      0.1872
    --------------------------------------------
      LOOP:  cpu time      0.6577: real time      0.6580

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3518630E-05  (-0.2138413E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3180990 magnetization 

 Broyden mixing:
  rms(total) = 0.14448E-04    rms(broyden)= 0.14447E-04
  rms(prec ) = 0.22212E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0304
  6.9045  2.6522  2.3326  1.6867  1.6867  1.0818  1.0818  1.0830  0.9352  0.8593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.89168634
  -Hartree energ DENC   =      -376.94154960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.74170837
  PAW double counting   =       583.43290950     -585.02973981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.51620900
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.28794652 eV

  energy without entropy =      -19.28794652  energy(sigma->0) =      -19.28794652


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0620: real time      0.0620
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2874: real time      0.2875

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4629361E-06  (-0.5413643E-09)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3180990 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       125.89168634
  -Hartree energ DENC   =      -376.94154235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.74170775
  PAW double counting   =       583.43094279     -585.02777251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.51621669
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.28794699 eV

  energy without entropy =      -19.28794699  energy(sigma->0) =      -19.28794699


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0845       2 -42.8052       3 -43.2543       4 -72.5656
 
 
 
 E-fermi :  -5.0452     XC(G=0):  -0.4142     alpha+bet : -0.0982

 val. band max:       -5.2892740702   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7300317888   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.5592422814
 Fermi energy:        -5.0451675411

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4362      2.00000
      2     -11.6868      2.00000
      3     -11.3459      2.00000
      4      -5.2893      2.00000
      5      -0.7300      0.00000
      6       0.3672      0.00000
      7       0.5958      0.00000
      8       0.6054      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
 -2.360  -4.071   0.014  -0.001   0.000
 -4.071  -6.937   0.027  -0.001   0.001
  0.014   0.027  -0.304  -0.001   0.001
 -0.001  -0.001  -0.001  -0.331  -0.000
  0.000   0.001   0.001  -0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.560  -0.673  -0.579   0.028  -0.012
 -0.673   0.147   0.109  -0.006   0.002
 -0.579   0.109   0.094  -0.003   0.002
  0.028  -0.006  -0.003   0.032  -0.000
 -0.012   0.002   0.002  -0.000   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2918: real time      0.2919
    FORLOC:  cpu time      0.0261: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2897: real time      0.2898
    FORCOR:  cpu time      0.1174: real time      0.1174
    FORHAR:  cpu time      0.0346: real time      0.0347
    MIXING:  cpu time      0.1840: real time      0.1841
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      80.60078    81.25717   -35.96630     3.38031     0.00779    -0.09092
  Hartree   133.41108   133.34360   110.18676     0.24825     0.01014    -0.07188
  E(xc)     -30.56822   -30.56854   -31.03256     0.00876     0.00017    -0.00151
  Local    -279.07007  -279.32713  -171.30062    -2.41846    -0.02021     0.17895
  n-local   -22.39930   -22.44821   -24.94601    -0.12187     0.00419    -0.01945
  augment     1.17571     1.17404     2.08480    -0.01285    -0.00033     0.00194
  Kinetic   114.92666   114.96576   150.80765    -0.35130    -0.01636     0.10166
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.78976    -1.46972    -0.03267     0.73284    -0.01461     0.09880
  in kB      -1.65944    -1.36270    -0.03029     0.67948    -0.01355     0.09160
  external pressure =       -1.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.126E+01 -.700E+02 0.318E+01   0.131E+01 0.763E+02 -.355E+01   -.164E+00 -.713E+01 0.307E+00   0.270E-04 -.972E-05 0.416E-05
   -.590E+02 0.334E+02 0.316E+01   0.628E+02 -.356E+02 -.344E+01   -.563E+01 0.317E+01 0.284E+00   -.747E-05 0.219E-04 0.653E-05
   0.613E+02 0.362E+02 0.319E+01   -.676E+02 -.399E+02 -.361E+01   0.645E+01 0.383E+01 0.319E+00   -.217E-05 -.122E-04 0.216E-05
   -.212E+01 0.590E+00 -.581E+01   0.344E+01 -.795E+00 0.106E+02   0.438E+00 -.234E-01 -.462E+01   0.309E-03 0.624E-04 0.514E-04
 -----------------------------------------------------------------------------------------------
   -.110E+01 0.157E+00 0.371E+01   -.107E-13 -.366E-14 0.000E+00   0.110E+01 -.157E+00 -.371E+01   0.327E-03 0.624E-04 0.642E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00173      6.78885      5.97716        -0.118342     -0.849232     -0.065493
      6.89932      5.24898      5.97424        -1.775982      0.942840      0.006406
      5.11652      5.25516      5.97851         0.132317      0.134187     -0.108664
      5.98244      5.76728      6.03015         1.762007     -0.227795      0.167751
 -----------------------------------------------------------------------------------
    total drift:                                0.000055     -0.000173      0.000083


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.28794699 eV

  energy  without entropy=      -19.28794699  energy(sigma->0) =      -19.28794699
 d Force =-0.1743697E-01[-0.277E-01,-0.721E-02]  d Energy =-0.1734399E-01-0.930E-04
 d Force =-0.1443792E+00[-0.169E+00,-0.120E+00]  d Ewald  =-0.1442194E+00-0.160E-03
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2521: real time      0.2522


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -1.78976      0.73284      0.09880
      0.73284     -1.46972     -0.01461
      0.09880     -0.01461     -0.03267
  FORCES: max atom, RMS     2.010746    1.415505
  FORCE total and by dimension    2.831009    1.775982
  Stress total and by dimension    2.541349    1.789764
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0005: real time      0.0015
    WAVPRE:  cpu time      0.4268: real time      0.4269
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0106: real time      0.0106
     LOOP+:  cpu time      9.2696: real time      9.2752


--------------------------------------- Ionic step       56  -------------------------------------------




--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1944: real time      0.1945
    MIXING:  cpu time      0.1722: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time      0.6279: real time      0.6281

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2926843E-01  (-0.2961943E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3209830 magnetization 

 Broyden mixing:
  rms(total) = 0.17434E-01    rms(broyden)= 0.17410E-01
  rms(prec ) = 0.20077E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.17196985
  -Hartree energ DENC   =      -377.65959114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77784945
  PAW double counting   =       583.42897630     -585.02580513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.14386195
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31721495 eV

  energy without entropy =      -19.31721495  energy(sigma->0) =      -19.31721495


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1312: real time      0.1314
     EDDAV:  cpu time      0.0617: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1971: real time      0.1972
    MIXING:  cpu time      0.1737: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      0.6574: real time      0.6578

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7735794E-04  (-0.6425499E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3203673 magnetization 

 Broyden mixing:
  rms(total) = 0.10155E-01    rms(broyden)= 0.10151E-01
  rms(prec ) = 0.11532E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3159
  1.3159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.17196985
  -Hartree energ DENC   =      -377.91281391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79233026
  PAW double counting   =       586.36563310     -587.96606015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.90144442
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31713759 eV

  energy without entropy =      -19.31713759  energy(sigma->0) =      -19.31713759


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1312: real time      0.1313
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1899: real time      0.1899
    MIXING:  cpu time      0.1743: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      0.6506: real time      0.6509

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1597386E-03  (-0.6497926E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3198816 magnetization 

 Broyden mixing:
  rms(total) = 0.41870E-02    rms(broyden)= 0.41858E-02
  rms(prec ) = 0.45917E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4162
  1.2794  1.5530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.17196985
  -Hartree energ DENC   =      -378.02520981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79880217
  PAW double counting   =       588.46922524     -590.07139718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.79361580
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31697785 eV

  energy without entropy =      -19.31697785  energy(sigma->0) =      -19.31697785


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1943: real time      0.1944
    MIXING:  cpu time      0.1751: real time      0.1751
    --------------------------------------------
      LOOP:  cpu time      0.6561: real time      0.6563

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8321445E-06  (-0.1064571E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200837 magnetization 

 Broyden mixing:
  rms(total) = 0.16896E-02    rms(broyden)= 0.16895E-02
  rms(prec ) = 0.18456E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4950
  2.3562  1.0644  1.0644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.17196985
  -Hartree energ DENC   =      -377.99054853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79706258
  PAW double counting   =       589.29403320     -590.89603812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.82670367
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31697702 eV

  energy without entropy =      -19.31697702  energy(sigma->0) =      -19.31697702


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1314: real time      0.1314
     EDDAV:  cpu time      0.0368: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1968: real time      0.1968
    MIXING:  cpu time      0.1767: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time      0.6351: real time      0.6353

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5632344E-05  (-0.1427355E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200183 magnetization 

 Broyden mixing:
  rms(total) = 0.45042E-03    rms(broyden)= 0.45036E-03
  rms(prec ) = 0.57456E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5203
  2.3827  1.4971  1.2369  0.9644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.17196985
  -Hartree energ DENC   =      -378.00681206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79803959
  PAW double counting   =       590.04348343     -591.64590961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.81100153
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31698265 eV

  energy without entropy =      -19.31698265  energy(sigma->0) =      -19.31698265


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1946: real time      0.1946
    MIXING:  cpu time      0.1779: real time      0.1782
    --------------------------------------------
      LOOP:  cpu time      0.6460: real time      0.6465

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5058607E-05  (-0.3088121E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200144 magnetization 

 Broyden mixing:
  rms(total) = 0.24402E-03    rms(broyden)= 0.24398E-03
  rms(prec ) = 0.32065E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4442
  2.5270  1.4717  1.4717  0.8752  0.8752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.17196985
  -Hartree energ DENC   =      -378.00567190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79795264
  PAW double counting   =       590.15699045     -591.75945380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.81202263
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31698771 eV

  energy without entropy =      -19.31698771  energy(sigma->0) =      -19.31698771


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1895: real time      0.1895
    MIXING:  cpu time      0.1795: real time      0.1796
    --------------------------------------------
      LOOP:  cpu time      0.6422: real time      0.6424

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3013401E-05  (-0.2653357E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200185 magnetization 

 Broyden mixing:
  rms(total) = 0.11656E-03    rms(broyden)= 0.11656E-03
  rms(prec ) = 0.19664E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5681
  2.2421  2.2421  2.0110  0.9303  0.9303  1.0525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.17196985
  -Hartree energ DENC   =      -378.00441590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79787897
  PAW double counting   =       590.19211275     -591.79457631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.81320776
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31699073 eV

  energy without entropy =      -19.31699073  energy(sigma->0) =      -19.31699073


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1917: real time      0.1919
    MIXING:  cpu time      0.1808: real time      0.1808
    --------------------------------------------
      LOOP:  cpu time      0.6460: real time      0.6462

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6689095E-05  (-0.6605119E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200290 magnetization 

 Broyden mixing:
  rms(total) = 0.86910E-04    rms(broyden)= 0.86894E-04
  rms(prec ) = 0.13240E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5842
  2.9922  2.3832  1.5892  1.2265  0.9554  0.9713  0.9713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.17196985
  -Hartree energ DENC   =      -378.00150465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79769864
  PAW double counting   =       590.16830645     -591.77073043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.81598495
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31699742 eV

  energy without entropy =      -19.31699742  energy(sigma->0) =      -19.31699742


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1965: real time      0.1965
    MIXING:  cpu time      0.1831: real time      0.1831
    --------------------------------------------
      LOOP:  cpu time      0.6660: real time      0.6662

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3964194E-05  (-0.2353853E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200246 magnetization 

 Broyden mixing:
  rms(total) = 0.69883E-04    rms(broyden)= 0.69882E-04
  rms(prec ) = 0.93573E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7715
  3.4785  2.4989  2.1543  2.1543  0.9359  0.9359  1.0070  1.0070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.17196985
  -Hartree energ DENC   =      -378.00243406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79774164
  PAW double counting   =       590.17312416     -591.77555651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.81509413
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31700138 eV

  energy without entropy =      -19.31700138  energy(sigma->0) =      -19.31700138


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1895: real time      0.1895
    MIXING:  cpu time      0.1845: real time      0.1847
    --------------------------------------------
      LOOP:  cpu time      0.6605: real time      0.6607

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4782658E-05  (-0.4574072E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200222 magnetization 

 Broyden mixing:
  rms(total) = 0.35727E-04    rms(broyden)= 0.35723E-04
  rms(prec ) = 0.45170E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8685
  5.0754  2.5560  2.2607  1.7665  1.2188  1.0226  1.0226  0.9471  0.9471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.17196985
  -Hartree energ DENC   =      -378.00315258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79777698
  PAW double counting   =       590.16188124     -591.76431453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.81441480
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31700616 eV

  energy without entropy =      -19.31700616  energy(sigma->0) =      -19.31700616


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2869: real time      0.2870

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9809729E-06  (-0.3437528E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.17196985
  -Hartree energ DENC   =      -378.00306207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79776984
  PAW double counting   =       590.16187632     -591.76430948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.81449927
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31700714 eV

  energy without entropy =      -19.31700714  energy(sigma->0) =      -19.31700714


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1556       2 -42.9162       3 -43.2015       4 -72.5576
 
 
 
 E-fermi :  -5.0558     XC(G=0):  -0.4108     alpha+bet : -0.0982

 val. band max:       -5.2972558514   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7133300523   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.5839257991
 Fermi energy:        -5.0558363204

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4879      2.00000
      2     -11.6771      2.00000
      3     -11.4450      2.00000
      4      -5.2973      2.00000
      5      -0.7133      0.00000
      6       0.3732      0.00000
      7       0.6057      0.00000
      8       0.6098      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
 -2.360  -4.072   0.014  -0.001   0.000
 -4.072  -6.939   0.027  -0.001   0.000
  0.014   0.027  -0.303  -0.001   0.000
 -0.001  -0.001  -0.001  -0.331  -0.000
  0.000   0.000   0.000  -0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.594  -0.678  -0.594   0.026  -0.008
 -0.678   0.148   0.112  -0.006   0.001
 -0.594   0.112   0.098  -0.003   0.001
  0.026  -0.006  -0.003   0.034   0.000
 -0.008   0.001   0.001   0.000   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2309: real time      0.2310
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2905: real time      0.2912
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1827: real time      0.1827
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      80.93209    82.24593   -36.00609     2.24553     0.20318    -0.59336
  Hartree   133.71422   133.72508   110.56327     0.18616     0.05324    -0.14883
  E(xc)     -30.62925   -30.62748   -31.09133     0.00621     0.00107    -0.00307
  Local    -279.61317  -280.38139  -171.77150    -1.64446    -0.20949     0.60281
  n-local   -22.56099   -22.62630   -25.05736    -0.07555     0.00955    -0.02274
  augment     1.18007     1.17465     2.09042    -0.00891    -0.00182     0.00531
  Kinetic   115.33462   115.27950   151.10577    -0.25676    -0.08277     0.22662
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.50881    -1.07639    -0.03323     0.45222    -0.02704     0.06672
  in kB      -1.39895    -0.99802    -0.03081     0.41930    -0.02507     0.06187
  external pressure =       -0.81 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.857E+00 -.706E+02 0.295E+01   0.889E+00 0.774E+02 -.331E+01   -.114E+00 -.731E+01 0.290E+00   0.275E-04 -.546E-04 -.727E-06
   -.597E+02 0.342E+02 0.339E+01   0.643E+02 -.368E+02 -.371E+01   -.586E+01 0.334E+01 0.317E+00   -.615E-04 0.510E-04 0.106E-04
   0.611E+02 0.360E+02 0.284E+01   -.672E+02 -.395E+02 -.321E+01   0.637E+01 0.377E+01 0.281E+00   0.258E-04 -.793E-05 -.782E-05
   -.119E+01 0.732E+00 -.566E+01   0.202E+01 -.110E+01 0.102E+02   0.286E+00 -.666E-01 -.441E+01   0.587E-03 0.100E-03 -.116E-03
 -----------------------------------------------------------------------------------------------
   -.679E+00 0.262E+00 0.352E+01   -.400E-14 0.355E-14 0.178E-14   0.678E+00 -.263E+00 -.352E+01   0.579E-03 0.886E-04 -.113E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00179      6.78296      5.97965        -0.081668     -0.529526     -0.077447
      6.89095      5.25313      5.97074        -1.333874      0.730528     -0.011183
      5.11837      5.25543      5.98143         0.298750      0.230381     -0.089264
      5.98889      5.76875      6.02824         1.116792     -0.431383      0.177894
 -----------------------------------------------------------------------------------
    total drift:                               -0.000105     -0.000327      0.000060


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.31700714 eV

  energy  without entropy=      -19.31700714  energy(sigma->0) =      -19.31700714
 d Force = 0.2900153E-01[ 0.237E-01, 0.343E-01]  d Energy = 0.2906016E-01-0.586E-04
 d Force =-0.1280346E+01[-0.130E+01,-0.127E+01]  d Ewald  =-0.1280284E+01-0.628E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2520: real time      0.2521


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -1.50881      0.45222      0.06672
      0.45222     -1.07639     -0.02704
      0.06672     -0.02704     -0.03323
  FORCES: max atom, RMS     1.520860    1.027295
  FORCE total and by dimension    2.054589    1.333874
  Stress total and by dimension    1.963572    1.508812
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam      0.161055


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0006: real time      0.0018
    WAVPRE:  cpu time      0.4323: real time      0.4325
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0104
     LOOP+:  cpu time      8.5524: real time      8.5581


--------------------------------------- Ionic step       57  -------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1967: real time      0.1968
    MIXING:  cpu time      0.1718: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      0.6300: real time      0.6303

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1717368E-02  (-0.3869978E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200326 magnetization 

 Broyden mixing:
  rms(total) = 0.46948E-02    rms(broyden)= 0.46745E-02
  rms(prec ) = 0.51167E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.19258330
  -Hartree energ DENC   =      -378.01654481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79849828
  PAW double counting   =       590.16612324     -591.76855881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.82407241
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31872353 eV

  energy without entropy =      -19.31872353  energy(sigma->0) =      -19.31872353


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1310: real time      0.1311
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1891: real time      0.1892
    MIXING:  cpu time      0.1734: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      0.6487: real time      0.6489

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4588038E-04  (-0.5278265E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200178 magnetization 

 Broyden mixing:
  rms(total) = 0.31085E-02    rms(broyden)= 0.31068E-02
  rms(prec ) = 0.34786E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4549
  1.4549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.19258330
  -Hartree energ DENC   =      -378.02070985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79874706
  PAW double counting   =       590.13736456     -591.73980925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.82019290
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31876941 eV

  energy without entropy =      -19.31876941  energy(sigma->0) =      -19.31876941


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1951: real time      0.1951
    MIXING:  cpu time      0.1739: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time      0.6554: real time      0.6557

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1590266E-05  (-0.1852839E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200136 magnetization 

 Broyden mixing:
  rms(total) = 0.12516E-02    rms(broyden)= 0.12514E-02
  rms(prec ) = 0.14217E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7008
  0.9818  2.4198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.19258330
  -Hartree energ DENC   =      -378.02165167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79879417
  PAW double counting   =       590.20247661     -591.80489824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.81932285
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31877100 eV

  energy without entropy =      -19.31877100  energy(sigma->0) =      -19.31877100


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1314: real time      0.1315
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1912: real time      0.1913
    MIXING:  cpu time      0.1753: real time      0.1753
    --------------------------------------------
      LOOP:  cpu time      0.6533: real time      0.6535

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1311228E-05  (-0.7904747E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200143 magnetization 

 Broyden mixing:
  rms(total) = 0.30296E-03    rms(broyden)= 0.30291E-03
  rms(prec ) = 0.41958E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6618
  2.5517  1.2169  1.2169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.19258330
  -Hartree energ DENC   =      -378.02136689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79876981
  PAW double counting   =       590.24810688     -591.85050686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.81960623
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31877231 eV

  energy without entropy =      -19.31877231  energy(sigma->0) =      -19.31877231


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2050: real time      0.2051
    MIXING:  cpu time      0.1775: real time      0.1775
    --------------------------------------------
      LOOP:  cpu time      0.6560: real time      0.6562

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1591591E-05  (-0.1073143E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200165 magnetization 

 Broyden mixing:
  rms(total) = 0.13508E-03    rms(broyden)= 0.13503E-03
  rms(prec ) = 0.20355E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6488
  2.5737  0.9806  1.5205  1.5205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.19258330
  -Hartree energ DENC   =      -378.02115160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79875504
  PAW double counting   =       590.24530342     -591.84770031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.81981144
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31877390 eV

  energy without entropy =      -19.31877390  energy(sigma->0) =      -19.31877390


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0937
    SETDIJ:  cpu time      0.1314: real time      0.1314
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1943: real time      0.1943
    MIXING:  cpu time      0.1778: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time      0.6459: real time      0.6462

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2527507E-05  (-0.2020514E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200165 magnetization 

 Broyden mixing:
  rms(total) = 0.52006E-04    rms(broyden)= 0.52001E-04
  rms(prec ) = 0.11815E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7155
  2.7403  2.1103  0.9793  1.2072  1.5402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.19258330
  -Hartree energ DENC   =      -378.02107641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79874941
  PAW double counting   =       590.25154560     -591.85394676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.81987925
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31877643 eV

  energy without entropy =      -19.31877643  energy(sigma->0) =      -19.31877643


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1902: real time      0.1903
    MIXING:  cpu time      0.1792: real time      0.1792
    --------------------------------------------
      LOOP:  cpu time      0.6556: real time      0.6559

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3567922E-05  (-0.2310787E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200161 magnetization 

 Broyden mixing:
  rms(total) = 0.33707E-04    rms(broyden)= 0.33705E-04
  rms(prec ) = 0.69500E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8550
  3.3767  2.5485  1.0095  1.0095  1.5930  1.5930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.19258330
  -Hartree energ DENC   =      -378.02104335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79874374
  PAW double counting   =       590.25745614     -591.85986084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.81990667
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31878000 eV

  energy without entropy =      -19.31878000  energy(sigma->0) =      -19.31878000


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0937
    SETDIJ:  cpu time      0.1319: real time      0.1320
     EDDAV:  cpu time      0.0615: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1945: real time      0.1946
    MIXING:  cpu time      0.1807: real time      0.1807
    --------------------------------------------
      LOOP:  cpu time      0.6624: real time      0.6626

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3480946E-05  (-0.2523649E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200165 magnetization 

 Broyden mixing:
  rms(total) = 0.20430E-04    rms(broyden)= 0.20428E-04
  rms(prec ) = 0.37843E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9743
  4.3477  2.6265  1.8686  1.8686  1.1589  0.9750  0.9750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.19258330
  -Hartree energ DENC   =      -378.02088481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79873285
  PAW double counting   =       590.25739757     -591.85980142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.82005865
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31878348 eV

  energy without entropy =      -19.31878348  energy(sigma->0) =      -19.31878348


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0936
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1941: real time      0.1941
    MIXING:  cpu time      0.1829: real time      0.1830
    --------------------------------------------
      LOOP:  cpu time      0.6631: real time      0.6634

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2197650E-05  (-0.1463427E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200162 magnetization 

 Broyden mixing:
  rms(total) = 0.11903E-04    rms(broyden)= 0.11901E-04
  rms(prec ) = 0.21018E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0954
  5.2025  2.7903  2.4226  1.6745  1.6745  1.0549  1.0079  0.9358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.19258330
  -Hartree energ DENC   =      -378.02088638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79873245
  PAW double counting   =       590.25593755     -591.85834089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.82005939
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31878568 eV

  energy without entropy =      -19.31878568  energy(sigma->0) =      -19.31878568


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1310: real time      0.1311
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1911: real time      0.1912
    MIXING:  cpu time      0.1844: real time      0.1844
    --------------------------------------------
      LOOP:  cpu time      0.6618: real time      0.6620

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1094531E-05  (-0.6352575E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200161 magnetization 

 Broyden mixing:
  rms(total) = 0.89953E-05    rms(broyden)= 0.89949E-05
  rms(prec ) = 0.12943E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2266
  6.1670  3.2490  2.5392  2.0025  1.9249  1.1669  0.9750  1.0075  1.0075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.19258330
  -Hartree energ DENC   =      -378.02086770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79873128
  PAW double counting   =       590.25570316     -591.85810654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.82007795
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31878677 eV

  energy without entropy =      -19.31878677  energy(sigma->0) =      -19.31878677


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2862: real time      0.2863

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3647630E-06  (-0.1594467E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3200161 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       127.19258330
  -Hartree energ DENC   =      -378.02081903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79872852
  PAW double counting   =       590.25626188     -591.85866538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.82012412
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31878714 eV

  energy without entropy =      -19.31878714  energy(sigma->0) =      -19.31878714


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1660       2 -42.9268       3 -43.1816       4 -72.5576
 
 
 
 E-fermi :  -5.0570     XC(G=0):  -0.4069     alpha+bet : -0.0982

 val. band max:       -5.2982054158   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7136550433   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.5845503725
 Fermi energy:        -5.0569567918

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4893      2.00000
      2     -11.6587      2.00000
      3     -11.4638      2.00000
      4      -5.2982      2.00000
      5      -0.7137      0.00000
      6       0.3844      0.00000
      7       0.6049      0.00000
      8       0.6088      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
 -2.360  -4.072   0.014  -0.001   0.000
 -4.072  -6.939   0.027  -0.001   0.000
  0.014   0.027  -0.303  -0.001   0.000
 -0.001  -0.001  -0.001  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.601  -0.679  -0.596   0.029  -0.006
 -0.679   0.149   0.112  -0.006   0.001
 -0.596   0.112   0.099  -0.003   0.001
  0.029  -0.006  -0.003   0.034  -0.000
 -0.006   0.001   0.001  -0.000   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2353: real time      0.2354
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2897: real time      0.2898
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1821: real time      0.1821
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      81.06939    82.09816   -35.97501     1.79778    -0.09754     0.08978
  Hartree   133.77570   133.66959   110.57554     0.11220    -0.00439    -0.01188
  E(xc)     -30.62897   -30.62999   -31.09222     0.00417    -0.00011    -0.00026
  Local    -279.81513  -280.17959  -171.80799    -1.24053     0.06433    -0.03007
  n-local   -22.55681   -22.63388   -25.05734    -0.06929     0.00433    -0.00788
  augment     1.17982     1.17501     2.09008    -0.00723     0.00049    -0.00005
  Kinetic   115.27875   115.35584   151.10180    -0.16430     0.00676     0.01286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.56366    -1.01127    -0.03154     0.43279    -0.02615     0.05252
  in kB      -1.44980    -0.93763    -0.02924     0.40128    -0.02425     0.04869
  external pressure =       -0.81 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.639E+00 -.707E+02 0.323E+01   0.669E+00 0.776E+02 -.363E+01   -.846E-01 -.734E+01 0.319E+00   -.757E-05 0.459E-05 -.779E-05
   -.598E+02 0.342E+02 0.305E+01   0.644E+02 -.368E+02 -.336E+01   -.587E+01 0.335E+01 0.283E+00   -.151E-05 -.381E-05 -.105E-04
   0.611E+02 0.358E+02 0.320E+01   -.671E+02 -.392E+02 -.361E+01   0.635E+01 0.372E+01 0.317E+00   -.154E-06 0.318E-05 -.630E-05
   -.128E+01 0.109E+01 -.585E+01   0.205E+01 -.155E+01 0.106E+02   0.233E+00 -.394E-01 -.454E+01   -.107E-03 -.328E-04 -.777E-04
 -----------------------------------------------------------------------------------------------
   -.620E+00 0.306E+00 0.363E+01   -.400E-14 0.444E-14 0.178E-14   0.620E+00 -.306E+00 -.363E+01   -.116E-03 -.289E-04 -.102E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00012      6.78126      5.97675        -0.054297     -0.465116     -0.081359
      6.89223      5.25310      5.97682        -1.319151      0.720549     -0.024081
      5.11712      5.25729      5.97709         0.377132      0.243918     -0.085832
      5.99053      5.76862      6.02939         0.996316     -0.499351      0.191273
 -----------------------------------------------------------------------------------
    total drift:                                0.000063     -0.000348      0.000072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.31878714 eV

  energy  without entropy=      -19.31878714  energy(sigma->0) =      -19.31878714
 d Force = 0.1777568E-02[ 0.155E-02, 0.201E-02]  d Energy = 0.1779994E-02-0.243E-05
 d Force =-0.2061454E-01[-0.177E-01,-0.236E-01]  d Ewald  =-0.2061346E-01-0.109E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2523: real time      0.2524


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -1.56366      0.43279      0.05252
      0.43279     -1.01127     -0.02615
      0.05252     -0.02615     -0.03154
  FORCES: max atom, RMS     1.503306    0.996683
  FORCE total and by dimension    1.993365    1.319151
  Stress total and by dimension    1.962186    1.563657
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature     35.504697
 OPT: CG step_size      0.041349


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0004: real time      0.0012
    WAVPRE:  cpu time      0.4339: real time      0.4340
    FEWALD:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time      8.6006: real time      8.6052


--------------------------------------- Ionic step       58  -------------------------------------------




--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1314: real time      0.1314
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1949: real time      0.1950
    MIXING:  cpu time      0.1732: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      0.6298: real time      0.6300

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4871283E-02  (-0.2750366E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3301422 magnetization 

 Broyden mixing:
  rms(total) = 0.57093E-01    rms(broyden)= 0.57028E-01
  rms(prec ) = 0.65925E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65558002
  -Hartree energ DENC   =      -380.39465250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92021299
  PAW double counting   =       590.25590821     -591.85831152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.03564292
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32365806 eV

  energy without entropy =      -19.32365806  energy(sigma->0) =      -19.32365806


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0936
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1943: real time      0.1943
    MIXING:  cpu time      0.1876: real time      0.1877
    --------------------------------------------
      LOOP:  cpu time      0.6681: real time      0.6683

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1366526E-02  (-0.6616639E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3283981 magnetization 

 Broyden mixing:
  rms(total) = 0.32963E-01    rms(broyden)= 0.32948E-01
  rms(prec ) = 0.37381E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3503
  1.3503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65558002
  -Hartree energ DENC   =      -381.27312174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97057187
  PAW double counting   =       600.81975345     -602.43519065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.19313214
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32229153 eV

  energy without entropy =      -19.32229153  energy(sigma->0) =      -19.32229153


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1076: real time      0.1077
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1964: real time      0.1965
    MIXING:  cpu time      0.1736: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      0.6698: real time      0.6701

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1711763E-02  (-0.8105331E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3265020 magnetization 

 Broyden mixing:
  rms(total) = 0.13584E-01    rms(broyden)= 0.13579E-01
  rms(prec ) = 0.14838E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3706
  1.3706  1.3706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65558002
  -Hartree energ DENC   =      -381.71575633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99619552
  PAW double counting   =       608.48289883     -610.10573603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.76700945
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32057977 eV

  energy without entropy =      -19.32057977  energy(sigma->0) =      -19.32057977


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0958: real time      0.0959
    SETDIJ:  cpu time      0.1305: real time      0.1306
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1928: real time      0.1929
    MIXING:  cpu time      0.1748: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time      0.6310: real time      0.6313

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3942185E-04  (-0.1131420E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3272077 magnetization 

 Broyden mixing:
  rms(total) = 0.57930E-02    rms(broyden)= 0.57925E-02
  rms(prec ) = 0.63045E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4690
  2.3004  1.0533  1.0533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65558002
  -Hartree energ DENC   =      -381.57676370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98912067
  PAW double counting   =       610.99526262     -612.61742496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.89956266
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32054035 eV

  energy without entropy =      -19.32054035  energy(sigma->0) =      -19.32054035


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1020: real time      0.1023
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1939: real time      0.1939
    MIXING:  cpu time      0.1753: real time      0.1753
    --------------------------------------------
      LOOP:  cpu time      0.6516: real time      0.6520

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3872570E-04  (-0.1426285E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270087 magnetization 

 Broyden mixing:
  rms(total) = 0.11319E-02    rms(broyden)= 0.11316E-02
  rms(prec ) = 0.14779E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5058
  2.2934  1.5985  1.0656  1.0656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65558002
  -Hartree energ DENC   =      -381.62838087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99233669
  PAW double counting   =       613.64106795     -615.26485849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84957205
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32057907 eV

  energy without entropy =      -19.32057907  energy(sigma->0) =      -19.32057907


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0968: real time      0.0969
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1993: real time      0.1995
    MIXING:  cpu time      0.1755: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time      0.6528: real time      0.6531

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3840183E-04  (-0.2351184E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270097 magnetization 

 Broyden mixing:
  rms(total) = 0.70637E-03    rms(broyden)= 0.70625E-03
  rms(prec ) = 0.91339E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4130
  2.4733  1.6763  1.2626  0.8264  0.8264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65558002
  -Hartree energ DENC   =      -381.62483118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99202829
  PAW double counting   =       613.89763110     -615.52151910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85275427
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32061747 eV

  energy without entropy =      -19.32061747  energy(sigma->0) =      -19.32061747


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1984: real time      0.1985
    MIXING:  cpu time      0.1790: real time      0.1791
    --------------------------------------------
      LOOP:  cpu time      0.6511: real time      0.6514

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1792917E-04  (-0.1611252E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270084 magnetization 

 Broyden mixing:
  rms(total) = 0.42556E-03    rms(broyden)= 0.42555E-03
  rms(prec ) = 0.63966E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5152
  2.4868  1.7359  1.7359  0.9999  0.9999  1.1327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65558002
  -Hartree energ DENC   =      -381.62423875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99196731
  PAW double counting   =       614.05743349     -615.68138332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85324182
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32063540 eV

  energy without entropy =      -19.32063540  energy(sigma->0) =      -19.32063540


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0939
    SETDIJ:  cpu time      0.1334: real time      0.1334
     EDDAV:  cpu time      0.0628: real time      0.0628
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2091: real time      0.2091
    MIXING:  cpu time      0.1859: real time      0.1860
    --------------------------------------------
      LOOP:  cpu time      0.6851: real time      0.6853

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3909811E-04  (-0.5324794E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270432 magnetization 

 Broyden mixing:
  rms(total) = 0.19373E-03    rms(broyden)= 0.19366E-03
  rms(prec ) = 0.34741E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5620
  2.9140  2.3134  1.6277  0.9846  0.9846  0.9431  1.1665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65558002
  -Hartree energ DENC   =      -381.61491594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99136267
  PAW double counting   =       614.14631742     -615.77019104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86207530
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32067450 eV

  energy without entropy =      -19.32067450  energy(sigma->0) =      -19.32067450


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0950: real time      0.0951
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2004: real time      0.2005
    MIXING:  cpu time      0.1824: real time      0.1824
    --------------------------------------------
      LOOP:  cpu time      0.6695: real time      0.6697

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2144943E-04  (-0.1678848E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270350 magnetization 

 Broyden mixing:
  rms(total) = 0.21833E-03    rms(broyden)= 0.21833E-03
  rms(prec ) = 0.28474E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8377
  4.0582  2.6581  1.9808  1.9808  1.0109  1.0109  1.0007  1.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65558002
  -Hartree energ DENC   =      -381.61640911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99140466
  PAW double counting   =       614.17657585     -615.80046959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86062545
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32069595 eV

  energy without entropy =      -19.32069595  energy(sigma->0) =      -19.32069595


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1032: real time      0.1033
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0627: real time      0.0627
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2010: real time      0.2011
    MIXING:  cpu time      0.1829: real time      0.1830
    --------------------------------------------
      LOOP:  cpu time      0.6803: real time      0.6806

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2361882E-04  (-0.3346898E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270276 magnetization 

 Broyden mixing:
  rms(total) = 0.43551E-04    rms(broyden)= 0.43534E-04
  rms(prec ) = 0.80730E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9383
  5.6329  2.6244  2.2681  1.7497  1.0169  1.0169  1.1400  0.9980  0.9980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65558002
  -Hartree energ DENC   =      -381.61892443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99153387
  PAW double counting   =       614.09731736     -615.72120226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85827180
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32071957 eV

  energy without entropy =      -19.32071957  energy(sigma->0) =      -19.32071957


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.0941
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1942: real time      0.1942
    MIXING:  cpu time      0.1860: real time      0.1861
    --------------------------------------------
      LOOP:  cpu time      0.6665: real time      0.6667

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3940087E-05  (-0.1666881E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270252 magnetization 

 Broyden mixing:
  rms(total) = 0.56716E-04    rms(broyden)= 0.56713E-04
  rms(prec ) = 0.78718E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0867
  6.4885  2.8138  2.4444  2.2017  1.7877  0.9879  0.9879  1.0907  1.0907  0.9738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65558002
  -Hartree energ DENC   =      -381.61952983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99155715
  PAW double counting   =       614.10884083     -615.73273694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85768241
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32072351 eV

  energy without entropy =      -19.32072351  energy(sigma->0) =      -19.32072351


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0946: real time      0.0947
    SETDIJ:  cpu time      0.1319: real time      0.1319
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2114: real time      0.2115
    MIXING:  cpu time      0.1902: real time      0.1902
    --------------------------------------------
      LOOP:  cpu time      0.6901: real time      0.6903

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4996892E-05  (-0.3766834E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270287 magnetization 

 Broyden mixing:
  rms(total) = 0.21646E-04    rms(broyden)= 0.21643E-04
  rms(prec ) = 0.30213E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1624
  7.7099  3.4875  2.5595  2.1576  1.8062  0.9977  0.9977  1.0688  1.0688  0.8950
  1.0382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65558002
  -Hartree energ DENC   =      -381.61876314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99149422
  PAW double counting   =       614.12547050     -615.74936871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85838906
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32072851 eV

  energy without entropy =      -19.32072851  energy(sigma->0) =      -19.32072851


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.0941
    SETDIJ:  cpu time      0.1343: real time      0.1343
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2783: real time      0.2784

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6542153E-06  (-0.9762378E-09)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270287 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65558002
  -Hartree energ DENC   =      -381.61878360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99149624
  PAW double counting   =       614.12354965     -615.74744708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85837206
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32072916 eV

  energy without entropy =      -19.32072916  energy(sigma->0) =      -19.32072916


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.5705       2 -43.2356       3 -43.0281       4 -72.5411
 
 
 
 E-fermi :  -5.0279     XC(G=0):  -0.4116     alpha+bet : -0.0982

 val. band max:       -5.3273840777   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6726452420   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6547388356
 Fermi energy:        -5.0278869468

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6790      2.00000
      2     -11.8728      2.00000
      3     -11.5501      2.00000
      4      -5.3274      2.00000
      5      -0.6726      0.00000
      6       0.3904      0.00000
      7       0.6116      0.00000
      8       0.6180      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
 -2.363  -4.078   0.015  -0.001  -0.000
 -4.078  -6.951   0.030  -0.001  -0.000
  0.015   0.030  -0.297  -0.001  -0.000
 -0.001  -0.001  -0.001  -0.328   0.000
 -0.000  -0.000  -0.000   0.000  -0.327
 total augmentation occupancy for first ion, spin component:            1
  3.742  -0.690  -0.672   0.029   0.007
 -0.690   0.152   0.122  -0.006  -0.001
 -0.672   0.122   0.121  -0.004  -0.001
  0.029  -0.006  -0.004   0.041   0.000
  0.007  -0.001  -0.001   0.000   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2796: real time      0.2797
    FORLOC:  cpu time      0.0261: real time      0.0261
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2969: real time      0.2970
    FORCOR:  cpu time      0.1180: real time      0.1180
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.1925: real time      0.1926
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      81.17908    86.57164   -36.09517    -1.54360    -0.15454    -0.19994
  Hartree   134.80972   134.94684   111.86271    -0.10980     0.01599    -0.01895
  E(xc)     -30.84099   -30.83334   -31.29458    -0.00377     0.00037    -0.00036
  Local    -281.01774  -284.23417  -173.43961     1.08211     0.05455     0.14648
  n-local   -23.06383   -23.30664   -25.45244     0.05538     0.01209     0.00179
  augment     1.19683     1.16666     2.11285     0.00704     0.00101     0.00127
  Kinetic   116.73892   116.45484   152.14191     0.15589    -0.01739     0.03510
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.86442     0.89942    -0.03073    -0.35674    -0.08792    -0.03461
  in kB      -0.80147     0.83393    -0.02849    -0.33076    -0.08152    -0.03209
  external pressure =        0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.648E+00 -.737E+02 0.295E+01   -.702E+00 0.833E+02 -.342E+01   0.905E-01 -.826E+01 0.319E+00   0.153E-04 0.537E-04 -.120E-05
   -.615E+02 0.367E+02 0.288E+01   0.678E+02 -.404E+02 -.325E+01   -.644E+01 0.388E+01 0.291E+00   0.487E-04 -.813E-05 0.198E-06
   0.605E+02 0.355E+02 0.262E+01   -.657E+02 -.385E+02 -.291E+01   0.608E+01 0.358E+01 0.252E+00   -.357E-04 -.206E-04 0.226E-05
   0.824E+00 0.270E+01 -.541E+01   -.139E+01 -.433E+01 0.957E+01   -.222E+00 -.345E+00 -.390E+01   -.104E-06 0.946E-04 0.118E-04
 -----------------------------------------------------------------------------------------------
   0.497E+00 0.115E+01 0.304E+01   -.133E-14 0.711E-14 0.000E+00   -.497E+00 -.115E+01 -.304E+01   0.282E-04 0.120E-03 0.131E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99863      6.75612      5.97913         0.036692      1.314410     -0.149020
      6.87089      5.26396      5.97763        -0.087440      0.138003     -0.077108
      5.12286      5.26058      5.97969         0.842230      0.523896     -0.034599
      6.00762      5.77960      6.02361        -0.791482     -1.976310      0.260728
 -----------------------------------------------------------------------------------
    total drift:                                0.000057     -0.000060     -0.000143


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32072916 eV

  energy  without entropy=      -19.32072916  energy(sigma->0) =      -19.32072916
 d Force = 0.1438063E-03[-0.604E-01, 0.607E-01]  d Energy = 0.1942022E-02-0.180E-02
 d Force =-0.4464615E+01[-0.463E+01,-0.430E+01]  d Ewald  =-0.4462997E+01-0.162E-02
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2536: real time      0.2536


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.86442     -0.35674     -0.03461
     -0.35674      0.89942     -0.08792
     -0.03461     -0.08792     -0.03073
  FORCES: max atom, RMS     2.144813    1.357304
  FORCE total and by dimension    2.714609    1.976310
  Stress total and by dimension    1.352590    0.899424
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0005: real time      0.0016
    WAVPRE:  cpu time      0.4337: real time      0.4340
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time     10.0711: real time     10.0767


--------------------------------------- Ionic step       59  -------------------------------------------




--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1315: real time      0.1316
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1944: real time      0.1944
    MIXING:  cpu time      0.1713: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time      0.6273: real time      0.6277

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2590842E-02  (-0.3170381E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3271931 magnetization 

 Broyden mixing:
  rms(total) = 0.86698E-02    rms(broyden)= 0.84215E-02
  rms(prec ) = 0.10011E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67196184
  -Hartree energ DENC   =      -381.61484021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99112350
  PAW double counting   =       614.11705000     -615.74094386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87573660
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31813766 eV

  energy without entropy =      -19.31813766  energy(sigma->0) =      -19.31813766


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1962: real time      0.1962
    MIXING:  cpu time      0.1728: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time      0.6429: real time      0.6431

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2535339E-04  (-0.2051676E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272650 magnetization 

 Broyden mixing:
  rms(total) = 0.68092E-02    rms(broyden)= 0.68005E-02
  rms(prec ) = 0.80669E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0015
  1.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67196184
  -Hartree energ DENC   =      -381.62699712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99179996
  PAW double counting   =       614.12547795     -615.74959295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86400966
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31811231 eV

  energy without entropy =      -19.31811231  energy(sigma->0) =      -19.31811231


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1903: real time      0.1904
    MIXING:  cpu time      0.1730: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      0.6249: real time      0.6251

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8689000E-04  (-0.1681232E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272455 magnetization 

 Broyden mixing:
  rms(total) = 0.31741E-02    rms(broyden)= 0.31736E-02
  rms(prec ) = 0.38070E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5263
  1.0489  2.0036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67196184
  -Hartree energ DENC   =      -381.63335201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99212648
  PAW double counting   =       614.19276378     -615.81712686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85764630
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31802542 eV

  energy without entropy =      -19.31802542  energy(sigma->0) =      -19.31802542


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0938
    SETDIJ:  cpu time      0.1312: real time      0.1313
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1884: real time      0.1885
    MIXING:  cpu time      0.1749: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time      0.6373: real time      0.6375

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2082234E-04  (-0.1286124E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272446 magnetization 

 Broyden mixing:
  rms(total) = 0.88390E-03    rms(broyden)= 0.88388E-03
  rms(prec ) = 0.12360E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7416
  1.1641  2.4327  1.6280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67196184
  -Hartree energ DENC   =      -381.63507824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99223264
  PAW double counting   =       614.24320502     -615.86772744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85584609
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31800460 eV

  energy without entropy =      -19.31800460  energy(sigma->0) =      -19.31800460


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1901: real time      0.1901
    MIXING:  cpu time      0.1752: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      0.6384: real time      0.6387

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7394941E-05  (-0.1029244E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272559 magnetization 

 Broyden mixing:
  rms(total) = 0.33253E-03    rms(broyden)= 0.33205E-03
  rms(prec ) = 0.57958E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6242
  2.6738  0.9269  1.4480  1.4480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67196184
  -Hartree energ DENC   =      -381.63304999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99214826
  PAW double counting   =       614.33498701     -615.95955467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85773732
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31799720 eV

  energy without entropy =      -19.31799720  energy(sigma->0) =      -19.31799720


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1958: real time      0.1960
    MIXING:  cpu time      0.1773: real time      0.1774
    --------------------------------------------
      LOOP:  cpu time      0.6468: real time      0.6472

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5624391E-05  (-0.7018471E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272471 magnetization 

 Broyden mixing:
  rms(total) = 0.22353E-03    rms(broyden)= 0.22351E-03
  rms(prec ) = 0.44325E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6589
  2.7180  1.0228  1.1225  1.9415  1.4896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67196184
  -Hartree energ DENC   =      -381.63528482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99226502
  PAW double counting   =       614.34071607     -615.96530474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85560387
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31800283 eV

  energy without entropy =      -19.31800283  energy(sigma->0) =      -19.31800283


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1891: real time      0.1892
    MIXING:  cpu time      0.1794: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time      0.6299: real time      0.6301

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1956987E-04  (-0.2334792E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272465 magnetization 

 Broyden mixing:
  rms(total) = 0.16855E-03    rms(broyden)= 0.16853E-03
  rms(prec ) = 0.28009E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9346
  3.7608  2.8520  0.9967  0.9967  1.5007  1.5007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67196184
  -Hartree energ DENC   =      -381.63557728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99226634
  PAW double counting   =       614.33885970     -615.96342811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85535256
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31802240 eV

  energy without entropy =      -19.31802240  energy(sigma->0) =      -19.31802240


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1316: real time      0.1317
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1901: real time      0.1901
    MIXING:  cpu time      0.1803: real time      0.1803
    --------------------------------------------
      LOOP:  cpu time      0.6325: real time      0.6327

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1821944E-04  (-0.2561525E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272502 magnetization 

 Broyden mixing:
  rms(total) = 0.14442E-03    rms(broyden)= 0.14441E-03
  rms(prec ) = 0.18274E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8486
  4.1610  2.6598  1.6008  1.6008  0.9423  0.9878  0.9878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67196184
  -Hartree energ DENC   =      -381.63475692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99220727
  PAW double counting   =       614.32411304     -615.94866546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85614805
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31804062 eV

  energy without entropy =      -19.31804062  energy(sigma->0) =      -19.31804062


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1890: real time      0.1891
    MIXING:  cpu time      0.1819: real time      0.1822
    --------------------------------------------
      LOOP:  cpu time      0.6452: real time      0.6456

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6871494E-05  (-0.4465589E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272480 magnetization 

 Broyden mixing:
  rms(total) = 0.75192E-04    rms(broyden)= 0.75189E-04
  rms(prec ) = 0.11959E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1697
  6.2738  2.6429  2.6429  1.4567  1.4567  0.9930  0.9930  0.8983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67196184
  -Hartree energ DENC   =      -381.63509534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99222351
  PAW double counting   =       614.32942868     -615.95399506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85581878
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31804749 eV

  energy without entropy =      -19.31804749  energy(sigma->0) =      -19.31804749


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1910: real time      0.1911
    MIXING:  cpu time      0.1839: real time      0.1840
    --------------------------------------------
      LOOP:  cpu time      0.6487: real time      0.6489

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1154682E-04  (-0.1836273E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272458 magnetization 

 Broyden mixing:
  rms(total) = 0.73902E-04    rms(broyden)= 0.73898E-04
  rms(prec ) = 0.89059E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2458
  6.8806  2.8295  2.8295  1.7744  1.7744  1.1647  1.1647  0.9467  0.8479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67196184
  -Hartree energ DENC   =      -381.63515017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99221779
  PAW double counting   =       614.32574114     -615.95031559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85576171
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31805903 eV

  energy without entropy =      -19.31805903  energy(sigma->0) =      -19.31805903


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1891: real time      0.1891
    MIXING:  cpu time      0.1867: real time      0.1867
    --------------------------------------------
      LOOP:  cpu time      0.6499: real time      0.6500

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4253999E-05  (-0.3307056E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272485 magnetization 

 Broyden mixing:
  rms(total) = 0.27298E-04    rms(broyden)= 0.27293E-04
  rms(prec ) = 0.35018E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3801
  8.1007  3.8640  2.5345  2.5345  1.6607  1.1489  1.0799  1.0799  0.9912  0.8065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67196184
  -Hartree energ DENC   =      -381.63432328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99217062
  PAW double counting   =       614.32727283     -615.95183619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85655678
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31806329 eV

  energy without entropy =      -19.31806329  energy(sigma->0) =      -19.31806329


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1311: real time      0.1312
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2738: real time      0.2739

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9603701E-06  (-0.4650561E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272485 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67196184
  -Hartree energ DENC   =      -381.63456050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99218406
  PAW double counting   =       614.32870998     -615.95327509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85633221
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31806425 eV

  energy without entropy =      -19.31806425  energy(sigma->0) =      -19.31806425


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.5716       2 -43.2382       3 -43.0273       4 -72.5397
 
 
 
 E-fermi :  -5.0257     XC(G=0):  -0.4090     alpha+bet : -0.0982

 val. band max:       -5.3229096328   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6713705149   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6515391179
 Fermi energy:        -5.0256604809

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6762      2.00000
      2     -11.8765      2.00000
      3     -11.5526      2.00000
      4      -5.3229      2.00000
      5      -0.6714      0.00000
      6       0.3930      0.00000
      7       0.6153      0.00000
      8       0.6201      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
 -2.363  -4.078   0.015  -0.000  -0.000
 -4.078  -6.951   0.030  -0.001  -0.000
  0.015   0.030  -0.297  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.328   0.000
 -0.000  -0.000  -0.000   0.000  -0.327
 total augmentation occupancy for first ion, spin component:            1
  3.742  -0.690  -0.672   0.021   0.007
 -0.690   0.152   0.122  -0.005  -0.001
 -0.672   0.122   0.121  -0.003  -0.001
  0.021  -0.005  -0.003   0.041   0.000
  0.007  -0.001  -0.001   0.000   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2322: real time      0.2322
    FORLOC:  cpu time      0.0261: real time      0.0261
    FORNL :  cpu time      0.0314: real time      0.0315
    STRESS:  cpu time      0.2884: real time      0.2884
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1833: real time      0.1833
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      81.29183    86.66327   -36.28317    -1.59032    -0.04179    -0.38686
  Hartree   134.83619   134.96605   111.83237    -0.11659     0.02542    -0.05968
  E(xc)     -30.84112   -30.83365   -31.29602    -0.00396     0.00056    -0.00119
  Local    -281.12496  -284.31360  -173.27364     1.12198    -0.02504     0.32532
  n-local   -23.07217   -23.31523   -25.46367     0.05618     0.01023    -0.00345
  augment     1.19681     1.16672     2.11537     0.00724     0.00019     0.00283
  Kinetic   116.71430   116.43888   152.19933     0.16439    -0.03426     0.09809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.86552     0.90603    -0.03583    -0.36108    -0.06469    -0.02493
  in kB      -0.80250     0.84006    -0.03322    -0.33478    -0.05998    -0.02311
  external pressure =        0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.676E+00 -.737E+02 0.217E+01   -.732E+00 0.833E+02 -.251E+01   0.944E-01 -.826E+01 0.234E+00   -.607E-05 0.560E-05 0.638E-04
   -.615E+02 0.367E+02 0.231E+01   0.679E+02 -.404E+02 -.260E+01   -.645E+01 0.388E+01 0.233E+00   0.674E-05 -.478E-05 0.639E-04
   0.605E+02 0.355E+02 0.186E+01   -.658E+02 -.385E+02 -.207E+01   0.608E+01 0.358E+01 0.178E+00   -.669E-05 0.199E-05 0.614E-04
   0.812E+00 0.273E+01 -.406E+01   -.138E+01 -.436E+01 0.718E+01   -.234E+00 -.341E+00 -.293E+01   -.776E-04 0.348E-04 0.895E-03
 -----------------------------------------------------------------------------------------------
   0.509E+00 0.115E+01 0.228E+01   0.377E-14 0.888E-15 -.888E-15   -.509E+00 -.115E+01 -.228E+01   -.836E-04 0.376E-04 0.108E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99845      6.75638      5.98244         0.038471      1.319639     -0.111422
      6.87123      5.26381      5.97868        -0.081717      0.134852     -0.058192
      5.12248      5.26053      5.98376         0.848251      0.524727     -0.027386
      6.00784      5.77954      6.01519        -0.805005     -1.979217      0.197001
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000067     -0.000465


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.31806425 eV

  energy  without entropy=      -19.31806425  energy(sigma->0) =      -19.31806425
 d Force =-0.2662817E-02[-0.231E-02,-0.302E-02]  d Energy =-0.2664911E-02 0.209E-05
 d Force =-0.1637990E-01[-0.272E-02,-0.300E-01]  d Ewald  =-0.1638182E-01 0.192E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2522: real time      0.2522


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.86552     -0.36108     -0.02493
     -0.36108      0.90603     -0.06469
     -0.02493     -0.06469     -0.03583
  FORCES: max atom, RMS     2.145727    1.358616
  FORCE total and by dimension    2.717232    1.979217
  Stress total and by dimension    1.357081    0.906033
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0005: real time      0.0015
    WAVPRE:  cpu time      0.4269: real time      0.4271
    FEWALD:  cpu time      0.0022: real time      0.0022
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      9.0694: real time      9.0747


--------------------------------------- Ionic step       60  -------------------------------------------




--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1313: real time      0.1314
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1895: real time      0.1895
    MIXING:  cpu time      0.1720: real time      0.1721
    --------------------------------------------
      LOOP:  cpu time      0.6231: real time      0.6233

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8674988E-02  (-0.3683685E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3269075 magnetization 

 Broyden mixing:
  rms(total) = 0.11375E-01    rms(broyden)= 0.11215E-01
  rms(prec ) = 0.12885E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67103726
  -Hartree energ DENC   =      -381.64872565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99291156
  PAW double counting   =       614.32770546     -615.95227248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85064210
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32673828 eV

  energy without entropy =      -19.32673828  energy(sigma->0) =      -19.32673828


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1312: real time      0.1313
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1944: real time      0.1945
    MIXING:  cpu time      0.1722: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      0.6530: real time      0.6538

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1534412E-03  (-0.4272339E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3271295 magnetization 

 Broyden mixing:
  rms(total) = 0.84483E-02    rms(broyden)= 0.84421E-02
  rms(prec ) = 0.98153E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1312
  1.1312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67103726
  -Hartree energ DENC   =      -381.62521333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99164071
  PAW double counting   =       614.50087199     -616.12500696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87346906
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32689172 eV

  energy without entropy =      -19.32689172  energy(sigma->0) =      -19.32689172


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0490: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1961: real time      0.1962
    MIXING:  cpu time      0.1737: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      0.6437: real time      0.6440

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1115419E-03  (-0.2695795E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270362 magnetization 

 Broyden mixing:
  rms(total) = 0.38146E-02    rms(broyden)= 0.38142E-02
  rms(prec ) = 0.44015E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5447
  0.9959  2.0934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67103726
  -Hartree energ DENC   =      -381.64514780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99271942
  PAW double counting   =       614.40766406     -616.03181964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85448115
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32678018 eV

  energy without entropy =      -19.32678018  energy(sigma->0) =      -19.32678018


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1948: real time      0.1948
    MIXING:  cpu time      0.1749: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time      0.6433: real time      0.6436

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8311489E-05  (-0.1348748E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270474 magnetization 

 Broyden mixing:
  rms(total) = 0.95812E-03    rms(broyden)= 0.95794E-03
  rms(prec ) = 0.12832E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5582
  2.2578  1.1070  1.3098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67103726
  -Hartree energ DENC   =      -381.64308206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99259250
  PAW double counting   =       614.25492358     -615.87888177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85660906
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32677186 eV

  energy without entropy =      -19.32677186  energy(sigma->0) =      -19.32677186


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1901: real time      0.1901
    MIXING:  cpu time      0.1763: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time      0.6403: real time      0.6405

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3428476E-05  (-0.1554654E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270662 magnetization 

 Broyden mixing:
  rms(total) = 0.52524E-03    rms(broyden)= 0.52500E-03
  rms(prec ) = 0.76899E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5914
  2.4836  0.9264  1.4778  1.4778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67103726
  -Hartree energ DENC   =      -381.63886536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99235550
  PAW double counting   =       614.23326878     -615.85718228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86063686
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32677529 eV

  energy without entropy =      -19.32677529  energy(sigma->0) =      -19.32677529


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1895: real time      0.1896
    MIXING:  cpu time      0.1776: real time      0.1776
    --------------------------------------------
      LOOP:  cpu time      0.6410: real time      0.6412

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6700721E-05  (-0.1265997E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270507 magnetization 

 Broyden mixing:
  rms(total) = 0.25720E-03    rms(broyden)= 0.25719E-03
  rms(prec ) = 0.47143E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5829
  2.6232  0.9949  0.9949  1.6509  1.6509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67103726
  -Hartree energ DENC   =      -381.64199478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99252636
  PAW double counting   =       614.22615520     -615.85009970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85765400
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32678199 eV

  energy without entropy =      -19.32678199  energy(sigma->0) =      -19.32678199


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1314: real time      0.1314
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1892: real time      0.1893
    MIXING:  cpu time      0.1794: real time      0.1795
    --------------------------------------------
      LOOP:  cpu time      0.6427: real time      0.6428

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1117884E-04  (-0.1224425E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270611 magnetization 

 Broyden mixing:
  rms(total) = 0.10617E-03    rms(broyden)= 0.10615E-03
  rms(prec ) = 0.28972E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6351
  2.5490  2.4518  1.4074  1.4074  0.9975  0.9975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67103726
  -Hartree energ DENC   =      -381.63961406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99239451
  PAW double counting   =       614.22046292     -615.84438769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85993380
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32679317 eV

  energy without entropy =      -19.32679317  energy(sigma->0) =      -19.32679317


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0937
    SETDIJ:  cpu time      0.1339: real time      0.1339
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1897: real time      0.1897
    MIXING:  cpu time      0.1805: real time      0.1805
    --------------------------------------------
      LOOP:  cpu time      0.6594: real time      0.6597

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1744246E-04  (-0.2077451E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270608 magnetization 

 Broyden mixing:
  rms(total) = 0.11770E-03    rms(broyden)= 0.11770E-03
  rms(prec ) = 0.19535E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8493
  3.9283  2.6094  1.6962  1.6962  0.9582  1.0284  1.0284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67103726
  -Hartree energ DENC   =      -381.63912559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99236488
  PAW double counting   =       614.22628097     -615.85020736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86040845
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32681061 eV

  energy without entropy =      -19.32681061  energy(sigma->0) =      -19.32681061


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1937: real time      0.1939
    MIXING:  cpu time      0.1821: real time      0.1822
    --------------------------------------------
      LOOP:  cpu time      0.6625: real time      0.6628

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1318197E-04  (-0.1790911E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270590 magnetization 

 Broyden mixing:
  rms(total) = 0.39350E-04    rms(broyden)= 0.39345E-04
  rms(prec ) = 0.85667E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0055
  5.3437  2.5226  2.2030  1.5925  1.3927  1.0223  1.0223  0.9447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67103726
  -Hartree energ DENC   =      -381.63910174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99235675
  PAW double counting   =       614.22018903     -615.84411460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86043817
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32682380 eV

  energy without entropy =      -19.32682380  energy(sigma->0) =      -19.32682380


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      0.0615: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1910: real time      0.1910
    MIXING:  cpu time      0.1844: real time      0.1844
    --------------------------------------------
      LOOP:  cpu time      0.6618: real time      0.6620

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7461617E-05  (-0.7695911E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270575 magnetization 

 Broyden mixing:
  rms(total) = 0.53108E-04    rms(broyden)= 0.53107E-04
  rms(prec ) = 0.71432E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2326
  6.7847  3.0624  2.5448  1.8050  1.8050  1.0674  1.0674  0.9901  0.9663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67103726
  -Hartree energ DENC   =      -381.63918483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99235652
  PAW double counting   =       614.21595395     -615.83987916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86036267
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32683126 eV

  energy without entropy =      -19.32683126  energy(sigma->0) =      -19.32683126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1887
    MIXING:  cpu time      0.1871: real time      0.1871
    --------------------------------------------
      LOOP:  cpu time      0.6497: real time      0.6500

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4210840E-05  (-0.3979347E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270589 magnetization 

 Broyden mixing:
  rms(total) = 0.12589E-04    rms(broyden)= 0.12584E-04
  rms(prec ) = 0.24307E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3032
  7.5977  3.3685  2.5322  2.3520  1.6452  1.4687  1.0653  1.0653  0.9686  0.9686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67103726
  -Hartree energ DENC   =      -381.63879222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99233392
  PAW double counting   =       614.21655961     -615.84048391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86073781
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32683547 eV

  energy without entropy =      -19.32683547  energy(sigma->0) =      -19.32683547


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1960: real time      0.1960
    MIXING:  cpu time      0.1879: real time      0.1880
    --------------------------------------------
      LOOP:  cpu time      0.6575: real time      0.6577

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1244613E-05  (-0.4528401E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270588 magnetization 

 Broyden mixing:
  rms(total) = 0.23073E-04    rms(broyden)= 0.23073E-04
  rms(prec ) = 0.26930E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4294
  8.3355  4.3302  2.5230  2.2296  2.2296  1.8591  1.0703  1.0703  1.1185  0.9863
  0.9716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67103726
  -Hartree energ DENC   =      -381.63880528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99233528
  PAW double counting   =       614.21876750     -615.84269391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86072524
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32683671 eV

  energy without entropy =      -19.32683671  energy(sigma->0) =      -19.32683671


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2734: real time      0.2735

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7150275E-06  (-0.2337513E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270588 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67103726
  -Hartree energ DENC   =      -381.63882581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99233641
  PAW double counting   =       614.21889567     -615.84282196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86070667
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32683743 eV

  energy without entropy =      -19.32683743  energy(sigma->0) =      -19.32683743


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.5524       2 -43.1864       3 -43.0898       4 -72.5400
 
 
 
 E-fermi :  -5.0265     XC(G=0):  -0.4060     alpha+bet : -0.0982

 val. band max:       -5.3266560826   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6710455224   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6556105603
 Fermi energy:        -5.0264564680

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6782      2.00000
      2     -11.8530      2.00000
      3     -11.5725      2.00000
      4      -5.3267      2.00000
      5      -0.6710      0.00000
      6       0.4004      0.00000
      7       0.6163      0.00000
      8       0.6197      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
 -2.363  -4.078   0.015  -0.000  -0.000
 -4.078  -6.951   0.030  -0.001  -0.000
  0.015   0.030  -0.298  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.328   0.000
 -0.000  -0.000  -0.000   0.000  -0.327
 total augmentation occupancy for first ion, spin component:            1
  3.737  -0.690  -0.669   0.025   0.003
 -0.690   0.152   0.122  -0.005  -0.000
 -0.669   0.122   0.120  -0.003  -0.000
  0.025  -0.005  -0.003   0.040  -0.000
  0.003  -0.000  -0.000  -0.000   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2302: real time      0.2304
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0315: real time      0.0315
    STRESS:  cpu time      0.2902: real time      0.2903
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1858: real time      0.1859
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      81.27761    86.51772   -36.12433    -0.66623     0.31853     0.47645
  Hartree   134.80175   134.97289   111.86412    -0.03884     0.10081     0.10116
  E(xc)     -30.84201   -30.83380   -31.29555    -0.00143     0.00210     0.00205
  Local    -281.05532  -284.25930  -173.42147     0.44868    -0.36457    -0.45101
  n-local   -23.07457   -23.30234   -25.45444     0.02584     0.01916     0.01270
  augment     1.19657     1.16750     2.11303     0.00311    -0.00265    -0.00391
  Kinetic   116.75419   116.43910   152.15232     0.05771    -0.15134    -0.15744
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80819     0.83538    -0.03271    -0.17116    -0.07796    -0.02000
  in kB      -0.74934     0.77455    -0.03032    -0.15870    -0.07228    -0.01855
  external pressure =       -0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.268E+00 -.736E+02 0.256E+01   -.291E+00 0.831E+02 -.297E+01   0.371E-01 -.822E+01 0.275E+00   -.692E-05 -.879E-06 -.107E-05
   -.613E+02 0.364E+02 0.255E+01   0.674E+02 -.399E+02 -.286E+01   -.637E+01 0.380E+01 0.254E+00   -.374E-05 -.605E-05 -.196E-05
   0.608E+02 0.358E+02 0.303E+01   -.664E+02 -.391E+02 -.337E+01   0.619E+01 0.367E+01 0.297E+00   0.989E-05 0.525E-05 -.131E-05
   0.467E+00 0.249E+01 -.520E+01   -.764E+00 -.404E+01 0.920E+01   -.733E-01 -.327E+00 -.376E+01   -.782E-04 -.370E-04 0.102E-04
 -----------------------------------------------------------------------------------------------
   0.215E+00 0.108E+01 0.293E+01   -.244E-14 -.355E-14 -.178E-14   -.215E+00 -.108E+01 -.293E+01   -.789E-04 -.386E-04 0.584E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99951      6.75712      5.98326         0.014287      1.233480     -0.135003
      6.87187      5.26335      5.98102        -0.259032      0.225451     -0.064478
      5.12541      5.26091      5.97334         0.614738      0.412603     -0.040483
      6.00321      5.77888      6.02243        -0.369992     -1.871534      0.239965
 -----------------------------------------------------------------------------------
    total drift:                                0.000040     -0.000089     -0.000180


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32683743 eV

  energy  without entropy=      -19.32683743  energy(sigma->0) =      -19.32683743
 d Force = 0.8787172E-02[ 0.747E-02, 0.101E-01]  d Energy = 0.8773180E-02 0.140E-04
 d Force = 0.1008971E-02[ 0.119E-01,-0.989E-02]  d Ewald  = 0.9245737E-03 0.844E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2521: real time      0.2521


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.80819     -0.17116     -0.02000
     -0.17116      0.83538     -0.07796
     -0.02000     -0.07796     -0.03271
  FORCES: max atom, RMS     1.922789    1.215410
  FORCE total and by dimension    2.430820    1.871534
  Stress total and by dimension    1.193165    0.835378
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0005: real time      0.0016
    WAVPRE:  cpu time      0.4259: real time      0.4260
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      9.8245: real time      9.8304


--------------------------------------- Ionic step       61  -------------------------------------------




--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1943: real time      0.1944
    MIXING:  cpu time      0.1709: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      0.6271: real time      0.6273

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2446486E-01  (-0.6315857E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270429 magnetization 

 Broyden mixing:
  rms(total) = 0.18953E-01    rms(broyden)= 0.18915E-01
  rms(prec ) = 0.21333E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75576827
  -Hartree energ DENC   =      -381.65356670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99361263
  PAW double counting   =       614.21854214     -615.84246777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.90750811
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30237185 eV

  energy without entropy =      -19.30237185  energy(sigma->0) =      -19.30237185


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0937
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1962: real time      0.1962
    MIXING:  cpu time      0.1721: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      0.6552: real time      0.6554

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5002714E-03  (-0.1195703E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3273468 magnetization 

 Broyden mixing:
  rms(total) = 0.13604E-01    rms(broyden)= 0.13600E-01
  rms(prec ) = 0.15471E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1074
  1.1074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75576827
  -Hartree energ DENC   =      -381.66454759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99441828
  PAW double counting   =       613.54557348     -615.16953298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.89779926
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30287213 eV

  energy without entropy =      -19.30287213  energy(sigma->0) =      -19.30287213


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1894: real time      0.1895
    MIXING:  cpu time      0.1738: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      0.6497: real time      0.6499

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3295106E-03  (-0.6430478E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3272302 magnetization 

 Broyden mixing:
  rms(total) = 0.60826E-02    rms(broyden)= 0.60820E-02
  rms(prec ) = 0.67236E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5253
  1.1101  1.9405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75576827
  -Hartree energ DENC   =      -381.68548445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99560672
  PAW double counting   =       613.98777954     -615.61226946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87719092
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30254262 eV

  energy without entropy =      -19.30254262  energy(sigma->0) =      -19.30254262


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1311: real time      0.1312
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1940: real time      0.1941
    MIXING:  cpu time      0.1745: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      0.6422: real time      0.6424

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1840553E-04  (-0.2673877E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3272557 magnetization 

 Broyden mixing:
  rms(total) = 0.13243E-02    rms(broyden)= 0.13238E-02
  rms(prec ) = 0.14549E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5702
  2.2840  1.1404  1.2861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75576827
  -Hartree energ DENC   =      -381.68199501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99547354
  PAW double counting   =       614.39609852     -616.02074000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.88037721
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30252421 eV

  energy without entropy =      -19.30252421  energy(sigma->0) =      -19.30252421


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1316: real time      0.1317
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1890: real time      0.1890
    MIXING:  cpu time      0.1763: real time      0.1763
    --------------------------------------------
      LOOP:  cpu time      0.6275: real time      0.6277

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1347607E-04  (-0.3246345E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3272688 magnetization 

 Broyden mixing:
  rms(total) = 0.75921E-03    rms(broyden)= 0.75908E-03
  rms(prec ) = 0.83721E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6127
  2.4195  0.9501  1.5407  1.5407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75576827
  -Hartree energ DENC   =      -381.67927153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99534070
  PAW double counting   =       614.56873569     -616.19346202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.88289647
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30253769 eV

  energy without entropy =      -19.30253769  energy(sigma->0) =      -19.30253769


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0934
    SETDIJ:  cpu time      0.1311: real time      0.1312
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1963: real time      0.1963
    MIXING:  cpu time      0.1774: real time      0.1777
    --------------------------------------------
      LOOP:  cpu time      0.6351: real time      0.6355

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5839356E-05  (-0.8058069E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3272564 magnetization 

 Broyden mixing:
  rms(total) = 0.33288E-03    rms(broyden)= 0.33285E-03
  rms(prec ) = 0.42082E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6456
  2.7775  1.0541  1.0541  1.6712  1.6712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75576827
  -Hartree energ DENC   =      -381.68215401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99548457
  PAW double counting   =       614.64365090     -616.26844797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.88009295
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30254353 eV

  energy without entropy =      -19.30254353  energy(sigma->0) =      -19.30254353


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1320: real time      0.1320
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1918: real time      0.1919
    MIXING:  cpu time      0.1794: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time      0.6455: real time      0.6458

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7100176E-05  (-0.7719880E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3272637 magnetization 

 Broyden mixing:
  rms(total) = 0.64138E-04    rms(broyden)= 0.64111E-04
  rms(prec ) = 0.17708E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5514
  2.5731  1.9528  1.3973  1.3973  0.9941  0.9941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75576827
  -Hartree energ DENC   =      -381.68042931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99538162
  PAW double counting   =       614.68333198     -616.30812982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.88172104
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30255063 eV

  energy without entropy =      -19.30255063  energy(sigma->0) =      -19.30255063


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1315: real time      0.1316
     EDDAV:  cpu time      0.0618: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1978: real time      0.1978
    MIXING:  cpu time      0.1818: real time      0.1818
    --------------------------------------------
      LOOP:  cpu time      0.6662: real time      0.6666

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5297391E-05  (-0.2566039E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3272641 magnetization 

 Broyden mixing:
  rms(total) = 0.59355E-04    rms(broyden)= 0.59353E-04
  rms(prec ) = 0.14578E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7202
  3.0235  2.2419  1.7839  1.7839  1.0113  1.0984  1.0984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75576827
  -Hartree energ DENC   =      -381.68024286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99536844
  PAW double counting   =       614.67695277     -616.30174320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.88190702
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30255592 eV

  energy without entropy =      -19.30255592  energy(sigma->0) =      -19.30255592


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1309: real time      0.1310
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1932: real time      0.1932
    MIXING:  cpu time      0.1833: real time      0.1834
    --------------------------------------------
      LOOP:  cpu time      0.6498: real time      0.6500

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1193762E-04  (-0.1553711E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3272618 magnetization 

 Broyden mixing:
  rms(total) = 0.30679E-04    rms(broyden)= 0.30672E-04
  rms(prec ) = 0.55029E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9112
  4.7409  2.5681  1.8444  1.8444  1.0836  1.0836  0.9862  1.1382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75576827
  -Hartree energ DENC   =      -381.68051608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99537665
  PAW double counting   =       614.68294303     -616.30773731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.88165010
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30256786 eV

  energy without entropy =      -19.30256786  energy(sigma->0) =      -19.30256786


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1032: real time      0.1033
    SETDIJ:  cpu time      0.1320: real time      0.1320
     EDDAV:  cpu time      0.0622: real time      0.0622
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1915: real time      0.1916
    MIXING:  cpu time      0.1850: real time      0.1851
    --------------------------------------------
      LOOP:  cpu time      0.6740: real time      0.6743

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2704540E-05  (-0.1403733E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3272633 magnetization 

 Broyden mixing:
  rms(total) = 0.22012E-04    rms(broyden)= 0.22010E-04
  rms(prec ) = 0.37030E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0874
  6.2775  2.5902  2.1871  1.8037  1.8037  1.0817  1.0817  0.9528  1.0081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75576827
  -Hartree energ DENC   =      -381.68013047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99535421
  PAW double counting   =       614.67769356     -616.30248305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.88202076
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30257057 eV

  energy without entropy =      -19.30257057  energy(sigma->0) =      -19.30257057


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0960: real time      0.0961
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0490: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1926: real time      0.1926
    MIXING:  cpu time      0.1881: real time      0.1881
    --------------------------------------------
      LOOP:  cpu time      0.6565: real time      0.6567

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2454932E-05  (-0.1209740E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3272629 magnetization 

 Broyden mixing:
  rms(total) = 0.68789E-05    rms(broyden)= 0.68783E-05
  rms(prec ) = 0.17086E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1529
  7.1660  2.9030  2.5260  1.8279  1.8279  1.1833  1.0664  1.0664  0.9810  0.9810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75576827
  -Hartree energ DENC   =      -381.68013607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99535255
  PAW double counting   =       614.67614522     -616.30093728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.88201339
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30257302 eV

  energy without entropy =      -19.30257302  energy(sigma->0) =      -19.30257302


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1304: real time      0.1305
     EDDAV:  cpu time      0.0616: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2856: real time      0.2858

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7991462E-06  (-0.2549266E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3272629 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75576827
  -Hartree energ DENC   =      -381.68006582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99534862
  PAW double counting   =       614.67605185     -616.30084357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.88208084
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30257382 eV

  energy without entropy =      -19.30257382  energy(sigma->0) =      -19.30257382


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.6111       2 -43.3250       3 -42.9311       4 -72.5428
 
 
 
 E-fermi :  -5.0270     XC(G=0):  -0.4082     alpha+bet : -0.0982

 val. band max:       -5.3279796798   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6727621996   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6552174802
 Fermi energy:        -5.0270446862

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6852      2.00000
      2     -11.9293      2.00000
      3     -11.4986      2.00000
      4      -5.3280      2.00000
      5      -0.6728      0.00000
      6       0.3956      0.00000
      7       0.6115      0.00000
      8       0.6214      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
 -2.363  -4.079   0.015  -0.001  -0.000
 -4.079  -6.953   0.031  -0.001  -0.001
  0.015   0.031  -0.297  -0.001  -0.001
 -0.001  -0.001  -0.001  -0.328   0.000
 -0.000  -0.001  -0.001   0.000  -0.327
 total augmentation occupancy for first ion, spin component:            1
  3.751  -0.690  -0.678   0.027   0.011
 -0.690   0.152   0.123  -0.006  -0.002
 -0.678   0.123   0.123  -0.003  -0.002
  0.027  -0.006  -0.003   0.041   0.000
  0.011  -0.002  -0.002   0.000   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2304: real time      0.2304
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0314: real time      0.0315
    STRESS:  cpu time      0.2885: real time      0.2885
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0346: real time      0.0347
    MIXING:  cpu time      0.1819: real time      0.1820
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      80.85163    87.01375   -36.10965    -2.81669     0.10285     0.14139
  Hartree   134.80223   134.99375   111.88413    -0.17756     0.06859     0.06497
  E(xc)     -30.84633   -30.83674   -31.29872    -0.00639     0.00144     0.00134
  Local    -280.78393  -284.54057  -173.46137     1.92781    -0.18510    -0.19706
  n-local   -23.06371   -23.33332   -25.46370     0.10630     0.01803     0.01475
  augment     1.19795     1.16420     2.11421     0.01293    -0.00106    -0.00178
  Kinetic   116.80913   116.44482   152.16960     0.25922    -0.09918    -0.09349
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89942     1.03949    -0.03190    -0.69437    -0.09443    -0.06987
  in kB      -0.83393     0.96380    -0.02958    -0.64381    -0.08756    -0.06478
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.111E+01 -.739E+02 0.275E+01   -.121E+01 0.838E+02 -.320E+01   0.157E+00 -.834E+01 0.300E+00   -.172E-04 0.104E-04 -.423E-05
   -.618E+02 0.373E+02 0.274E+01   0.687E+02 -.413E+02 -.312E+01   -.659E+01 0.402E+01 0.282E+00   0.500E-05 -.130E-04 -.381E-05
   0.599E+02 0.350E+02 0.281E+01   -.646E+02 -.377E+02 -.308E+01   0.588E+01 0.345E+01 0.265E+00   0.176E-05 0.782E-05 -.433E-05
   0.173E+01 0.290E+01 -.532E+01   -.285E+01 -.468E+01 0.941E+01   -.379E+00 -.392E+00 -.383E+01   -.158E-03 -.260E-04 -.473E-04
 -----------------------------------------------------------------------------------------------
   0.927E+00 0.126E+01 0.299E+01   -.400E-14 -.711E-14 0.000E+00   -.926E+00 -.126E+01 -.299E+01   -.168E-03 -.208E-04 -.597E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99867      6.75497      5.98156         0.059895      1.480206     -0.151570
      6.86780      5.26548      5.97977         0.248024     -0.031092     -0.094019
      5.11954      5.25842      5.97562         1.192472      0.720057     -0.009087
      6.01399      5.78141      6.02310        -1.500392     -2.169172      0.254676
 -----------------------------------------------------------------------------------
    total drift:                                0.000055     -0.000011     -0.000126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.30257382 eV

  energy  without entropy=      -19.30257382  energy(sigma->0) =      -19.30257382
 d Force =-0.2419446E-01[-0.343E-01,-0.141E-01]  d Energy =-0.2426361E-01 0.691E-04
 d Force =-0.8458463E-01[-0.107E+00,-0.620E-01]  d Ewald  =-0.8473101E-01 0.146E-03
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2642: real time      0.2643


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.89942     -0.69437     -0.06987
     -0.69437      1.03949     -0.09443
     -0.06987     -0.09443     -0.03190
  FORCES: max atom, RMS     2.649782    1.677110
  FORCE total and by dimension    3.354220    2.169172
  Stress total and by dimension    1.697770    1.039494
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0005: real time      0.0017
    WAVPRE:  cpu time      0.4403: real time      0.4403
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time      9.2084: real time      9.2139


--------------------------------------- Ionic step       62  -------------------------------------------




--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1452: real time      0.1453
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1921: real time      0.1921
    MIXING:  cpu time      0.1705: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      0.6386: real time      0.6389

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1846643E-01  (-0.2465010E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3243365 magnetization 

 Broyden mixing:
  rms(total) = 0.17184E-01    rms(broyden)= 0.17165E-01
  rms(prec ) = 0.19898E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.50068886
  -Hartree energ DENC   =      -381.02657023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96155158
  PAW double counting   =       614.67718635     -616.30197793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.26516575
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32103946 eV

  energy without entropy =      -19.32103946  energy(sigma->0) =      -19.32103946


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1033: real time      0.1035
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1964: real time      0.1965
    MIXING:  cpu time      0.1720: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      0.6516: real time      0.6519

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1280874E-03  (-0.6110858E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3249156 magnetization 

 Broyden mixing:
  rms(total) = 0.10399E-01    rms(broyden)= 0.10396E-01
  rms(prec ) = 0.11664E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2465
  1.2465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.50068886
  -Hartree energ DENC   =      -380.76783350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94666551
  PAW double counting   =       612.21429848     -613.83524787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.51273053
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32091137 eV

  energy without entropy =      -19.32091137  energy(sigma->0) =      -19.32091137


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1310: real time      0.1311
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1906: real time      0.1906
    MIXING:  cpu time      0.1725: real time      0.1726
    --------------------------------------------
      LOOP:  cpu time      0.6491: real time      0.6493

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1456195E-03  (-0.5463628E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3253344 magnetization 

 Broyden mixing:
  rms(total) = 0.48031E-02    rms(broyden)= 0.48022E-02
  rms(prec ) = 0.51931E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4447
  1.4447  1.4447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.50068886
  -Hartree energ DENC   =      -380.67054179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94094498
  PAW double counting   =       610.08487462     -611.70391082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.60606927
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32076575 eV

  energy without entropy =      -19.32076575  energy(sigma->0) =      -19.32076575


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.0940
    SETDIJ:  cpu time      0.1297: real time      0.1298
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1964: real time      0.1964
    MIXING:  cpu time      0.1734: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time      0.6424: real time      0.6427

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8860653E-06  (-0.1080308E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3251555 magnetization 

 Broyden mixing:
  rms(total) = 0.18057E-02    rms(broyden)= 0.18056E-02
  rms(prec ) = 0.19684E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4990
  2.3633  1.0669  1.0669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.50068886
  -Hartree energ DENC   =      -380.70410144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94257085
  PAW double counting   =       608.89840319     -610.51733525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.57423874
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32076486 eV

  energy without entropy =      -19.32076486  energy(sigma->0) =      -19.32076486


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.0940
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2111: real time      0.2112
    MIXING:  cpu time      0.1960: real time      0.1961
    --------------------------------------------
      LOOP:  cpu time      0.6819: real time      0.6822

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4496773E-05  (-0.1669886E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3252332 magnetization 

 Broyden mixing:
  rms(total) = 0.46168E-03    rms(broyden)= 0.46158E-03
  rms(prec ) = 0.57290E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5059
  2.4185  1.3577  1.3577  0.8898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.50068886
  -Hartree energ DENC   =      -380.68610990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94150508
  PAW double counting   =       608.06605737     -609.68444768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.59171076
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32076936 eV

  energy without entropy =      -19.32076936  energy(sigma->0) =      -19.32076936


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1310: real time      0.1311
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1880: real time      0.1880
    MIXING:  cpu time      0.1767: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time      0.6260: real time      0.6262

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3831152E-05  (-0.2451691E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3252373 magnetization 

 Broyden mixing:
  rms(total) = 0.27301E-03    rms(broyden)= 0.27297E-03
  rms(prec ) = 0.34124E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4142
  2.5527  1.4532  1.4532  0.8058  0.8058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.50068886
  -Hartree energ DENC   =      -380.68548479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94150254
  PAW double counting   =       607.94472636     -609.56305789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.59239595
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32077319 eV

  energy without entropy =      -19.32077319  energy(sigma->0) =      -19.32077319


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1311: real time      0.1312
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1967: real time      0.1968
    MIXING:  cpu time      0.1783: real time      0.1785
    --------------------------------------------
      LOOP:  cpu time      0.6486: real time      0.6489

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2633210E-05  (-0.3031030E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3252326 magnetization 

 Broyden mixing:
  rms(total) = 0.13595E-03    rms(broyden)= 0.13595E-03
  rms(prec ) = 0.20534E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5442
  2.3893  1.9781  1.9252  0.9084  0.9084  1.1557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.50068886
  -Hartree energ DENC   =      -380.68672735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94157823
  PAW double counting   =       607.90026221     -609.51858630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.59123914
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32077582 eV

  energy without entropy =      -19.32077582  energy(sigma->0) =      -19.32077582


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1306: real time      0.1307
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1929: real time      0.1929
    MIXING:  cpu time      0.1793: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time      0.6453: real time      0.6455

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6051014E-05  (-0.7306715E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3252189 magnetization 

 Broyden mixing:
  rms(total) = 0.89150E-04    rms(broyden)= 0.89123E-04
  rms(prec ) = 0.13336E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5443
  2.9047  2.2980  1.6897  1.1223  0.9165  0.9394  0.9394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.50068886
  -Hartree energ DENC   =      -380.69016670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94178225
  PAW double counting   =       607.92111278     -609.53947548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.58797125
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32078187 eV

  energy without entropy =      -19.32078187  energy(sigma->0) =      -19.32078187


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1898: real time      0.1899
    MIXING:  cpu time      0.1816: real time      0.1816
    --------------------------------------------
      LOOP:  cpu time      0.6570: real time      0.6572

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3468789E-05  (-0.2238432E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3252252 magnetization 

 Broyden mixing:
  rms(total) = 0.68569E-04    rms(broyden)= 0.68567E-04
  rms(prec ) = 0.90357E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7459
  3.6458  2.5927  1.9484  1.9484  0.9810  0.9810  0.9349  0.9349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.50068886
  -Hartree energ DENC   =      -380.68863456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94170182
  PAW double counting   =       607.91066318     -609.52900856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.58944375
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32078534 eV

  energy without entropy =      -19.32078534  energy(sigma->0) =      -19.32078534


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1302: real time      0.1303
     EDDAV:  cpu time      0.0616: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1946: real time      0.1946
    MIXING:  cpu time      0.1834: real time      0.1835
    --------------------------------------------
      LOOP:  cpu time      0.6633: real time      0.6635

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4512051E-05  (-0.3651029E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3252265 magnetization 

 Broyden mixing:
  rms(total) = 0.21155E-04    rms(broyden)= 0.21153E-04
  rms(prec ) = 0.35110E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8476
  5.0073  2.5959  2.2320  1.7420  1.1285  1.0131  1.0131  0.9481  0.9481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.50068886
  -Hartree energ DENC   =      -380.68799416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94166524
  PAW double counting   =       607.92459180     -609.54294305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.59004621
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32078986 eV

  energy without entropy =      -19.32078986  energy(sigma->0) =      -19.32078986


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1889: real time      0.1889
    MIXING:  cpu time      0.1859: real time      0.1860
    --------------------------------------------
      LOOP:  cpu time      0.6598: real time      0.6599

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1374318E-05  (-0.5699968E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3252257 magnetization 

 Broyden mixing:
  rms(total) = 0.16257E-04    rms(broyden)= 0.16256E-04
  rms(prec ) = 0.24410E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1161
  6.6816  3.1405  2.5268  2.0479  1.8995  0.9971  0.9971  0.9636  0.9636  0.9439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.50068886
  -Hartree energ DENC   =      -380.68805143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94166877
  PAW double counting   =       607.92289177     -609.54124247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.58999438
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32079123 eV

  energy without entropy =      -19.32079123  energy(sigma->0) =      -19.32079123


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1947: real time      0.1947
    MIXING:  cpu time      0.1874: real time      0.1874
    --------------------------------------------
      LOOP:  cpu time      0.6548: real time      0.6550

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1221486E-05  (-0.7150465E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3252253 magnetization 

 Broyden mixing:
  rms(total) = 0.99994E-05    rms(broyden)= 0.99986E-05
  rms(prec ) = 0.12939E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0389
  7.0512  3.0831  2.4287  2.1686  1.8239  1.0173  1.0173  1.0260  1.0260  0.9127
  0.8728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.50068886
  -Hartree energ DENC   =      -380.68800596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94167015
  PAW double counting   =       607.92058126     -609.53892852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.59004592
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32079245 eV

  energy without entropy =      -19.32079245  energy(sigma->0) =      -19.32079245


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0616: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2862: real time      0.2864

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1729895E-06  (-0.2067573E-09)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3252253 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.50068886
  -Hartree energ DENC   =      -380.68796298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94166788
  PAW double counting   =       607.92109726     -609.53944527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.59008604
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32079262 eV

  energy without entropy =      -19.32079262  energy(sigma->0) =      -19.32079262


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.4994       2 -43.2089       3 -42.9803       4 -72.5452
 
 
 
 E-fermi :  -5.0872     XC(G=0):  -0.4064     alpha+bet : -0.0982

 val. band max:       -5.3196798853   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6824145621   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6372653232
 Fermi energy:        -5.0872046544

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6306      2.00000
      2     -11.8286      2.00000
      3     -11.5162      2.00000
      4      -5.3197      2.00000
      5      -0.6824      0.00000
      6       0.3957      0.00000
      7       0.6125      0.00000
      8       0.6193      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
 -2.363  -4.077   0.015  -0.001  -0.000
 -4.077  -6.949   0.030  -0.001  -0.000
  0.015   0.030  -0.298  -0.001  -0.000
 -0.001  -0.001  -0.001  -0.328   0.000
 -0.000  -0.000  -0.000   0.000  -0.327
 total augmentation occupancy for first ion, spin component:            1
  3.723  -0.690  -0.660   0.029   0.009
 -0.690   0.152   0.121  -0.006  -0.001
 -0.660   0.121   0.117  -0.004  -0.001
  0.029  -0.006  -0.004   0.039   0.000
  0.009  -0.001  -0.001   0.000   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2243: real time      0.2243
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2875: real time      0.2876
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1850: real time      0.1851
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      81.10912    85.46291   -36.07137    -2.07306    -0.14493    -0.20181
  Hartree   134.61036   134.54929   111.52823    -0.21058     0.01580    -0.01611
  E(xc)     -30.78482   -30.78209   -31.24230    -0.00652     0.00034    -0.00028
  Local    -280.82419  -283.07536  -173.01088     1.59064     0.05119     0.14226
  n-local   -22.91605   -23.15050   -25.35113     0.06000     0.01307     0.00150
  augment     1.19303     1.16844     2.10704     0.00876     0.00080     0.00129
  Kinetic   116.29141   116.23811   151.87575     0.28088    -0.02010     0.03378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.18753     0.54440    -0.03107    -0.34988    -0.08383    -0.03937
  in kB      -1.10106     0.50476    -0.02881    -0.32441    -0.07772    -0.03650
  external pressure =       -0.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.937E+00 -.732E+02 0.301E+01   -.100E+01 0.823E+02 -.347E+01   0.132E+00 -.811E+01 0.321E+00   0.370E-05 -.684E-05 -.231E-05
   -.612E+02 0.364E+02 0.297E+01   0.674E+02 -.400E+02 -.334E+01   -.638E+01 0.382E+01 0.297E+00   -.821E-05 0.585E-05 -.164E-05
   0.603E+02 0.349E+02 0.269E+01   -.653E+02 -.378E+02 -.297E+01   0.600E+01 0.347E+01 0.255E+00   0.192E-05 -.448E-06 -.640E-05
   0.542E+00 0.294E+01 -.550E+01   -.110E+01 -.451E+01 0.978E+01   -.319E+00 -.247E+00 -.404E+01   0.411E-04 0.179E-04 -.321E-04
 -----------------------------------------------------------------------------------------------
   0.562E+00 0.106E+01 0.316E+01   0.142E-13 -.178E-14 0.000E+00   -.562E+00 -.106E+01 -.316E+01   0.385E-04 0.164E-04 -.425E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99647      6.75977      5.97892         0.068403      1.018005     -0.139997
      6.87661      5.26132      5.97701        -0.240230      0.215383     -0.076249
      5.11722      5.26143      5.97927         1.046995      0.585544     -0.027854
      6.00970      5.77775      6.02485        -0.875167     -1.818933      0.244100
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000195     -0.000075


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32079262 eV

  energy  without entropy=      -19.32079262  energy(sigma->0) =      -19.32079262
 d Force = 0.1826676E-01[ 0.124E-01, 0.241E-01]  d Energy = 0.1821880E-01 0.480E-04
 d Force = 0.1255119E+01[ 0.124E+01, 0.127E+01]  d Ewald  = 0.1255079E+01 0.395E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2511: real time      0.2511


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -1.18753     -0.34988     -0.03937
     -0.34988      0.54440     -0.08383
     -0.03937     -0.08383     -0.03107
  FORCES: max atom, RMS     2.033229    1.298497
  FORCE total and by dimension    2.596995    1.818933
  Stress total and by dimension    1.403409    1.187530
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam      1.549391


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0006: real time      0.0017
    WAVPRE:  cpu time      0.4299: real time      0.4300
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      9.8752: real time      9.8806


--------------------------------------- Ionic step       63  -------------------------------------------




--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0369: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1877: real time      0.1877
    MIXING:  cpu time      0.1703: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      0.6183: real time      0.6185

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3708692E-02  (-0.1161210E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3292907 magnetization 

 Broyden mixing:
  rms(total) = 0.18439E-01    rms(broyden)= 0.18423E-01
  rms(prec ) = 0.21818E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.24771590
  -Hartree energ DENC   =      -381.62552222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98955712
  PAW double counting   =       607.92089681     -609.53924548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.45115094
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32450114 eV

  energy without entropy =      -19.32450114  energy(sigma->0) =      -19.32450114


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1877: real time      0.1877
    MIXING:  cpu time      0.1718: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time      0.6212: real time      0.6215

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7520120E-03  (-0.2661220E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3283972 magnetization 

 Broyden mixing:
  rms(total) = 0.80634E-02    rms(broyden)= 0.80606E-02
  rms(prec ) = 0.90339E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5067
  1.5067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.24771590
  -Hartree energ DENC   =      -381.98907051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01034634
  PAW double counting   =       611.66111152     -613.28470139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.10239867
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32374913 eV

  energy without entropy =      -19.32374913  energy(sigma->0) =      -19.32374913


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1306: real time      0.1307
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1929: real time      0.1931
    MIXING:  cpu time      0.1730: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      0.6389: real time      0.6392

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2672364E-04  (-0.9499774E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3277106 magnetization 

 Broyden mixing:
  rms(total) = 0.48526E-02    rms(broyden)= 0.48509E-02
  rms(prec ) = 0.53082E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1120
  0.8747  1.3493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.24771590
  -Hartree energ DENC   =      -382.15296538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01980241
  PAW double counting   =       614.89810936     -616.52443379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.94519858
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32372241 eV

  energy without entropy =      -19.32372241  energy(sigma->0) =      -19.32372241


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1939: real time      0.1946
    MIXING:  cpu time      0.1740: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time      0.6408: real time      0.6415

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1743171E-04  (-0.1040591E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3279486 magnetization 

 Broyden mixing:
  rms(total) = 0.27046E-02    rms(broyden)= 0.27046E-02
  rms(prec ) = 0.28385E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5211
  2.5128  1.0253  1.0253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.24771590
  -Hartree energ DENC   =      -382.09849235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01691772
  PAW double counting   =       615.45227059     -617.07826908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.99709543
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32370498 eV

  energy without entropy =      -19.32370498  energy(sigma->0) =      -19.32370498


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1305: real time      0.1307
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1924: real time      0.1924
    MIXING:  cpu time      0.1750: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time      0.6402: real time      0.6405

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4106454E-05  (-0.1016809E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3279173 magnetization 

 Broyden mixing:
  rms(total) = 0.37594E-03    rms(broyden)= 0.37591E-03
  rms(prec ) = 0.50305E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4337
  2.3862  1.3766  0.9859  0.9859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.24771590
  -Hartree energ DENC   =      -382.11037170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01780983
  PAW double counting   =       617.33510386     -618.96190632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.98530833
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32370908 eV

  energy without entropy =      -19.32370908  energy(sigma->0) =      -19.32370908


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1950: real time      0.1951
    MIXING:  cpu time      0.1767: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time      0.6445: real time      0.6448

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2716642E-05  (-0.3455233E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3279580 magnetization 

 Broyden mixing:
  rms(total) = 0.15828E-03    rms(broyden)= 0.15812E-03
  rms(prec ) = 0.24008E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5521
  2.3312  2.3312  1.2311  0.9334  0.9334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.24771590
  -Hartree energ DENC   =      -382.09903238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01713660
  PAW double counting   =       617.28828628     -618.91496310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.99610278
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32371180 eV

  energy without entropy =      -19.32371180  energy(sigma->0) =      -19.32371180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1897: real time      0.1898
    MIXING:  cpu time      0.1779: real time      0.1779
    --------------------------------------------
      LOOP:  cpu time      0.6412: real time      0.6414

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4585158E-05  (-0.7614237E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3279408 magnetization 

 Broyden mixing:
  rms(total) = 0.98040E-04    rms(broyden)= 0.98029E-04
  rms(prec ) = 0.15666E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5248
  2.6264  2.1520  1.4164  0.9877  0.9877  0.9785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.24771590
  -Hartree energ DENC   =      -382.10167955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01723765
  PAW double counting   =       617.31093676     -618.93765270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.99352211
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32371638 eV

  energy without entropy =      -19.32371638  energy(sigma->0) =      -19.32371638


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1310: real time      0.1311
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1877: real time      0.1877
    MIXING:  cpu time      0.1794: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time      0.6406: real time      0.6408

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2846105E-05  (-0.3486342E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3279521 magnetization 

 Broyden mixing:
  rms(total) = 0.55329E-04    rms(broyden)= 0.55300E-04
  rms(prec ) = 0.96704E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6057
  3.0889  2.4804  0.9876  0.9876  1.0673  1.3141  1.3141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.24771590
  -Hartree energ DENC   =      -382.09903778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01709472
  PAW double counting   =       617.33806982     -618.96477090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.99603867
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32371923 eV

  energy without entropy =      -19.32371923  energy(sigma->0) =      -19.32371923


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1896: real time      0.1897
    MIXING:  cpu time      0.1809: real time      0.1810
    --------------------------------------------
      LOOP:  cpu time      0.6435: real time      0.6438

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3746366E-05  (-0.2505329E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3279494 magnetization 

 Broyden mixing:
  rms(total) = 0.22578E-04    rms(broyden)= 0.22578E-04
  rms(prec ) = 0.50197E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6940
  3.7301  2.4892  1.9487  1.3792  0.9846  0.9846  1.1259  0.9099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.24771590
  -Hartree energ DENC   =      -382.09950601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01710751
  PAW double counting   =       617.31641721     -618.94311529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.99558996
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32372298 eV

  energy without entropy =      -19.32372298  energy(sigma->0) =      -19.32372298


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1880: real time      0.1880
    MIXING:  cpu time      0.1828: real time      0.1828
    --------------------------------------------
      LOOP:  cpu time      0.6439: real time      0.6441

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2517326E-05  (-0.1646216E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3279482 magnetization 

 Broyden mixing:
  rms(total) = 0.15576E-04    rms(broyden)= 0.15575E-04
  rms(prec ) = 0.29932E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9985
  5.7309  2.8368  2.3773  1.7716  1.3050  0.9929  0.9929  1.0461  0.9328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.24771590
  -Hartree energ DENC   =      -382.10001202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01713559
  PAW double counting   =       617.31373433     -618.94043475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.99511222
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32372549 eV

  energy without entropy =      -19.32372549  energy(sigma->0) =      -19.32372549


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1892: real time      0.1892
    MIXING:  cpu time      0.1854: real time      0.1854
    --------------------------------------------
      LOOP:  cpu time      0.6476: real time      0.6478

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1522016E-05  (-0.9484920E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3279489 magnetization 

 Broyden mixing:
  rms(total) = 0.10045E-04    rms(broyden)= 0.10044E-04
  rms(prec ) = 0.15938E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0811
  6.3452  3.0838  2.5494  2.1186  1.5761  1.1860  0.9952  0.9952  0.9808  0.9808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.24771590
  -Hartree energ DENC   =      -382.09999909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01713123
  PAW double counting   =       617.31404432     -618.94074273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.99512432
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32372702 eV

  energy without entropy =      -19.32372702  energy(sigma->0) =      -19.32372702


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1304: real time      0.1305
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2725: real time      0.2727

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6826933E-06  (-0.2736499E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3279489 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.24771590
  -Hartree energ DENC   =      -382.10002553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01712793
  PAW double counting   =       617.31806985     -618.94476947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.99509405
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32372770 eV

  energy without entropy =      -19.32372770  energy(sigma->0) =      -19.32372770


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.5652       2 -43.2852       3 -43.0544       4 -72.5384
 
 
 
 E-fermi :  -5.0323     XC(G=0):  -0.4064     alpha+bet : -0.0982

 val. band max:       -5.3310176471   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6659741312   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6650435159
 Fermi energy:        -5.0322754588

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7030      2.00000
      2     -11.8837      2.00000
      3     -11.5799      2.00000
      4      -5.3310      2.00000
      5      -0.6660      0.00000
      6       0.3995      0.00000
      7       0.6174      0.00000
      8       0.6207      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
 -2.363  -4.078   0.015  -0.001  -0.000
 -4.078  -6.951   0.030  -0.001  -0.000
  0.015   0.030  -0.297  -0.001  -0.000
 -0.001  -0.001  -0.001  -0.328   0.000
 -0.000  -0.000  -0.000   0.000  -0.327
 total augmentation occupancy for first ion, spin component:            1
  3.742  -0.690  -0.671   0.028   0.007
 -0.690   0.152   0.122  -0.006  -0.001
 -0.671   0.122   0.121  -0.004  -0.001
  0.028  -0.006  -0.004   0.040   0.000
  0.007  -0.001  -0.001   0.000   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2295: real time      0.2295
    FORLOC:  cpu time      0.0260: real time      0.0261
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2884: real time      0.2884
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1819: real time      0.1820
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      81.78172    86.58422   -36.11826    -1.67741    -0.11077    -0.21792
  Hartree   134.97812   135.08894   112.03311    -0.11744     0.01818    -0.02089
  E(xc)     -30.86798   -30.86146   -31.32151    -0.00402     0.00041    -0.00039
  Local    -281.56496  -284.40006  -173.65039     1.16828     0.02625     0.15973
  n-local   -23.15437   -23.37269   -25.50436     0.06044     0.01087     0.00190
  augment     1.19607     1.16862     2.11580     0.00792     0.00072     0.00141
  Kinetic   116.88537   116.64504   152.28071     0.16654    -0.02182     0.03847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.61242     0.98622    -0.03129    -0.39568    -0.07616    -0.03770
  in kB      -0.56783     0.91441    -0.02902    -0.36687    -0.07061    -0.03495
  external pressure =        0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.698E+00 -.737E+02 0.284E+01   -.756E+00 0.833E+02 -.329E+01   0.975E-01 -.825E+01 0.308E+00   -.978E-06 0.146E-04 0.827E-05
   -.619E+02 0.368E+02 0.283E+01   0.685E+02 -.407E+02 -.320E+01   -.655E+01 0.393E+01 0.289E+00   0.164E-04 -.628E-05 0.822E-05
   0.608E+02 0.355E+02 0.255E+01   -.662E+02 -.387E+02 -.284E+01   0.614E+01 0.360E+01 0.247E+00   -.137E-04 -.305E-05 0.830E-05
   0.915E+00 0.243E+01 -.529E+01   -.155E+01 -.390E+01 0.934E+01   -.242E+00 -.307E+00 -.378E+01   0.153E-04 0.504E-04 0.124E-03
 -----------------------------------------------------------------------------------------------
   0.548E+00 0.103E+01 0.293E+01   0.355E-14 -.444E-15 -.178E-14   -.548E+00 -.103E+01 -.293E+01   0.170E-04 0.557E-04 0.148E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99856      6.75479      5.97963         0.039907      1.302438     -0.141959
      6.86796      5.26561      5.97783         0.100145      0.021077     -0.084181
      5.12522      5.26189      5.98005         0.741653      0.453640     -0.037707
      6.00826      5.77798      6.02254        -0.881705     -1.777155      0.263847
 -----------------------------------------------------------------------------------
    total drift:                                0.000030     -0.000126     -0.000164


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32372770 eV

  energy  without entropy=      -19.32372770  energy(sigma->0) =      -19.32372770
 d Force = 0.2903637E-02[-0.996E-03, 0.680E-02]  d Energy = 0.2935074E-02-0.314E-04
 d Force =-0.1747057E+01[-0.176E+01,-0.174E+01]  d Ewald  =-0.1747027E+01-0.301E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2512: real time      0.2512


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.61242     -0.39568     -0.03770
     -0.39568      0.98622     -0.07616
     -0.03770     -0.07616     -0.03129
  FORCES: max atom, RMS     2.001325    1.274579
  FORCE total and by dimension    2.549159    1.777155
  Stress total and by dimension    1.294697    0.986217
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature    129.884148
 OPT: CG step_size      0.003502


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0004: real time      0.0012
    WAVPRE:  cpu time      0.4306: real time      0.4308
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time      9.0626: real time      9.0678


--------------------------------------- Ionic step       64  -------------------------------------------




--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0932
    SETDIJ:  cpu time      0.1307: real time      0.1308
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1931: real time      0.1932
    MIXING:  cpu time      0.1709: real time      0.1710
    --------------------------------------------
      LOOP:  cpu time      0.6251: real time      0.6254

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1273945E-02  (-0.1503821E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3289506 magnetization 

 Broyden mixing:
  rms(total) = 0.49830E-02    rms(broyden)= 0.49768E-02
  rms(prec ) = 0.58165E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.66494080
  -Hartree energ DENC   =      -382.32415112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02854639
  PAW double counting   =       617.31687616     -618.94357588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.20088498
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32500096 eV

  energy without entropy =      -19.32500096  energy(sigma->0) =      -19.32500096


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1875: real time      0.1876
    MIXING:  cpu time      0.1716: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      0.6204: real time      0.6206

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3503274E-04  (-0.3477812E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3287150 magnetization 

 Broyden mixing:
  rms(total) = 0.25182E-02    rms(broyden)= 0.25172E-02
  rms(prec ) = 0.28555E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4077
  1.4077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.66494080
  -Hartree energ DENC   =      -382.41082253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03351308
  PAW double counting   =       618.29610504     -619.92409379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.11785621
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32496593 eV

  energy without entropy =      -19.32496593  energy(sigma->0) =      -19.32496593


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1892: real time      0.1893
    MIXING:  cpu time      0.1722: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time      0.6344: real time      0.6347

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6103855E-05  (-0.7196879E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3285389 magnetization 

 Broyden mixing:
  rms(total) = 0.11709E-02    rms(broyden)= 0.11703E-02
  rms(prec ) = 0.12964E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3012
  1.3012  1.3012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.66494080
  -Hartree energ DENC   =      -382.45104843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03581541
  PAW double counting   =       619.02015979     -620.64877883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.07929624
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32495982 eV

  energy without entropy =      -19.32495982  energy(sigma->0) =      -19.32495982


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1305: real time      0.1306
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1878: real time      0.1878
    MIXING:  cpu time      0.1735: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time      0.6340: real time      0.6342

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6776070E-06  (-0.1157589E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3286195 magnetization 

 Broyden mixing:
  rms(total) = 0.59945E-03    rms(broyden)= 0.59941E-03
  rms(prec ) = 0.65015E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5132
  2.4681  1.0358  1.0358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.66494080
  -Hartree energ DENC   =      -382.43382729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03489829
  PAW double counting   =       619.19621296     -620.82472556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09570601
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32495915 eV

  energy without entropy =      -19.32495915  energy(sigma->0) =      -19.32495915


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0937
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2608: real time      0.2610

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4068042E-06  (-0.2142593E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3286195 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.66494080
  -Hartree energ DENC   =      -382.44093719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03532652
  PAW double counting   =       619.54647464     -621.17518360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08882840
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32495955 eV

  energy without entropy =      -19.32495955  energy(sigma->0) =      -19.32495955


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.5618       2 -43.3203       3 -43.0729       4 -72.5359
 
 
 
 E-fermi :  -5.0347     XC(G=0):  -0.4066     alpha+bet : -0.0982

 val. band max:       -5.3332748995   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6609095463   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6723653532
 Fermi energy:        -5.0346749626

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7196      2.00000
      2     -11.8918      2.00000
      3     -11.5998      2.00000
      4      -5.3333      2.00000
      5      -0.6609      0.00000
      6       0.4021      0.00000
      7       0.6217      0.00000
      8       0.6234      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
 -2.363  -4.078   0.015  -0.001  -0.000
 -4.078  -6.951   0.030  -0.001  -0.000
  0.015   0.030  -0.297  -0.001  -0.000
 -0.001  -0.001  -0.001  -0.328   0.000
 -0.000  -0.000  -0.000   0.000  -0.327
 total augmentation occupancy for first ion, spin component:            1
  3.741  -0.690  -0.671   0.027   0.007
 -0.690   0.152   0.122  -0.006  -0.001
 -0.671   0.122   0.121  -0.003  -0.001
  0.027  -0.006  -0.003   0.040   0.000
  0.007  -0.001  -0.001   0.000   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2313: real time      0.2314
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2878: real time      0.2878
    FORCOR:  cpu time      0.1171: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1697: real time      0.1697
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      82.20693    86.59207   -36.13409    -1.77184    -0.08070    -0.23053
  Hartree   135.09528   135.18775   112.15203    -0.12262     0.01965    -0.02224
  E(xc)     -30.88713   -30.88141   -31.34064    -0.00418     0.00044    -0.00042
  Local    -281.94802  -284.51481  -173.79831     1.22837     0.00688     0.16899
  n-local   -23.21779   -23.41890   -25.54066     0.06407     0.01003     0.00198
  augment     1.19542     1.16995     2.11782     0.00855     0.00053     0.00151
  Kinetic   116.98807   116.77801   152.37701     0.17368    -0.02478     0.04079
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.43365     1.04627    -0.03324    -0.42398    -0.06795    -0.03992
  in kB      -0.40207     0.97008    -0.03082    -0.39311    -0.06300    -0.03702
  external pressure =        0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.734E+00 -.738E+02 0.277E+01   -.794E+00 0.833E+02 -.321E+01   0.102E+00 -.825E+01 0.300E+00   0.118E-03 -.298E-03 0.277E-04
   -.621E+02 0.369E+02 0.280E+01   0.690E+02 -.409E+02 -.317E+01   -.662E+01 0.397E+01 0.288E+00   -.589E-03 0.111E-03 0.517E-04
   0.610E+02 0.355E+02 0.250E+01   -.665E+02 -.388E+02 -.279E+01   0.619E+01 0.362E+01 0.244E+00   0.552E-03 -.350E-04 0.445E-04
   0.979E+00 0.225E+01 -.521E+01   -.167E+01 -.360E+01 0.917E+01   -.257E+00 -.278E+00 -.369E+01   0.183E-02 -.474E-02 -.112E-02
 -----------------------------------------------------------------------------------------------
   0.584E+00 0.950E+00 0.286E+01   0.755E-14 0.711E-14 0.000E+00   -.586E+00 -.943E+00 -.286E+01   0.191E-02 -.497E-02 -.994E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99852      6.75385      5.97999         0.042344      1.293697     -0.137386
      6.86590      5.26676      5.97797         0.235700     -0.063258     -0.089224
      5.12687      5.26282      5.98031         0.669744      0.403384     -0.039976
      6.00870      5.77685      6.02179        -0.947788     -1.633823      0.266586
 -----------------------------------------------------------------------------------
    total drift:                               -0.000506      0.001739      0.000784


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32495955 eV

  energy  without entropy=      -19.32495955  energy(sigma->0) =      -19.32495955
 d Force = 0.1229895E-02[ 0.867E-03, 0.159E-02]  d Energy = 0.1231855E-02-0.196E-05
 d Force =-0.4172262E+00[-0.418E+00,-0.416E+00]  d Ewald  =-0.4172249E+00-0.133E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2504: real time      0.2504


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.43365     -0.42398     -0.03992
     -0.42398      1.04627     -0.06795
     -0.03992     -0.06795     -0.03324
  FORCES: max atom, RMS     1.907550    1.226118
  FORCE total and by dimension    2.452236    1.633823
  Stress total and by dimension    1.286768    1.046266
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0005: real time      0.0017
    WAVPRE:  cpu time      0.4242: real time      0.4244
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      4.5251: real time      4.5289


--------------------------------------- Ionic step       65  -------------------------------------------




--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0932
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1950: real time      0.1950
    MIXING:  cpu time      0.1708: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      0.6262: real time      0.6265

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2135995E-02  (-0.3097214E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3286969 magnetization 

 Broyden mixing:
  rms(total) = 0.85977E-02    rms(broyden)= 0.83568E-02
  rms(prec ) = 0.99817E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.66531568
  -Hartree energ DENC   =      -382.42738886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03444998
  PAW double counting   =       619.54016391     -621.16884925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09976228
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32282315 eV

  energy without entropy =      -19.32282315  energy(sigma->0) =      -19.32282315


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1947: real time      0.1949
    MIXING:  cpu time      0.1721: real time      0.1721
    --------------------------------------------
      LOOP:  cpu time      0.6277: real time      0.6281

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5356566E-04  (-0.1815255E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3288136 magnetization 

 Broyden mixing:
  rms(total) = 0.67331E-02    rms(broyden)= 0.67240E-02
  rms(prec ) = 0.78589E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9627
  0.9627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.66531568
  -Hartree energ DENC   =      -382.42880113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03454367
  PAW double counting   =       619.56261848     -621.19142467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09826929
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32276959 eV

  energy without entropy =      -19.32276959  energy(sigma->0) =      -19.32276959


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1931: real time      0.1932
    MIXING:  cpu time      0.1727: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      0.6265: real time      0.6267

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7429213E-04  (-0.1358917E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3287850 magnetization 

 Broyden mixing:
  rms(total) = 0.30559E-02    rms(broyden)= 0.30555E-02
  rms(prec ) = 0.37357E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5690
  0.9442  2.1938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.66531568
  -Hartree energ DENC   =      -382.43848757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03504459
  PAW double counting   =       619.61459616     -621.24366637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08874546
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32269529 eV

  energy without entropy =      -19.32269529  energy(sigma->0) =      -19.32269529


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1305: real time      0.1306
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1942: real time      0.1942
    MIXING:  cpu time      0.1741: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time      0.6412: real time      0.6414

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2804636E-04  (-0.1297977E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3287758 magnetization 

 Broyden mixing:
  rms(total) = 0.92577E-03    rms(broyden)= 0.92575E-03
  rms(prec ) = 0.12828E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5619
  0.9845  1.8506  1.8506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.66531568
  -Hartree energ DENC   =      -382.44209266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03524364
  PAW double counting   =       619.67922228     -621.30847340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08513045
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32266725 eV

  energy without entropy =      -19.32266725  energy(sigma->0) =      -19.32266725


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0934
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1929: real time      0.1929
    MIXING:  cpu time      0.1750: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      0.6407: real time      0.6411

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9786360E-06  (-0.1882445E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3287891 magnetization 

 Broyden mixing:
  rms(total) = 0.40345E-03    rms(broyden)= 0.40295E-03
  rms(prec ) = 0.74960E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6176
  2.7376  0.8326  1.3068  1.5936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.66531568
  -Hartree energ DENC   =      -382.43869964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03508077
  PAW double counting   =       619.70106336     -621.33027917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08839689
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32266823 eV

  energy without entropy =      -19.32266823  energy(sigma->0) =      -19.32266823


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1306: real time      0.1307
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2731: real time      0.2732

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3923486E-06  (-0.2532725E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3287891 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.66531568
  -Hartree energ DENC   =      -382.44078917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03519863
  PAW double counting   =       619.71239450     -621.34164656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08638859
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32266783 eV

  energy without entropy =      -19.32266783  energy(sigma->0) =      -19.32266783


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.5611       2 -43.3214       3 -43.0735       4 -72.5356
 
 
 
 E-fermi :  -5.0346     XC(G=0):  -0.4135     alpha+bet : -0.0982

 val. band max:       -5.3292860997   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6602838339   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6690022657
 Fermi energy:        -5.0345826397

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7167      2.00000
      2     -11.8946      2.00000
      3     -11.6026      2.00000
      4      -5.3293      2.00000
      5      -0.6603      0.00000
      6       0.3843      0.00000
      7       0.6193      0.00000
      8       0.6225      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
 -2.363  -4.078   0.015  -0.000  -0.000
 -4.078  -6.951   0.030  -0.001  -0.000
  0.015   0.030  -0.297  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.328   0.000
 -0.000  -0.000  -0.000   0.000  -0.327
 total augmentation occupancy for first ion, spin component:            1
  3.741  -0.690  -0.671   0.018   0.007
 -0.690   0.151   0.122  -0.004  -0.001
 -0.671   0.122   0.121  -0.002  -0.001
  0.018  -0.004  -0.002   0.040   0.000
  0.007  -0.001  -0.001   0.000   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2309: real time      0.2310
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2899: real time      0.2900
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1710: real time      0.1710
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      82.28397    86.69360   -36.31228    -1.76281     0.21143    -0.12781
  Hartree   135.11156   135.21123   112.12116    -0.12020     0.06501    -0.00781
  E(xc)     -30.88662   -30.88071   -31.34115    -0.00412     0.00133    -0.00015
  Local    -282.01534  -284.61043  -173.63735     1.21807    -0.23836     0.08541
  n-local   -23.22448   -23.42505   -25.55031     0.06406     0.01216     0.00254
  augment     1.19547     1.17002     2.12027     0.00853    -0.00172     0.00078
  Kinetic   116.97013   116.75254   152.43044     0.17070    -0.09781     0.01649
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.43170     1.04481    -0.03562    -0.42577    -0.04797    -0.03054
  in kB      -0.40027     0.96873    -0.03303    -0.39477    -0.04448    -0.02832
  external pressure =        0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.724E+00 -.738E+02 0.188E+01   -.784E+00 0.833E+02 -.218E+01   0.101E+00 -.825E+01 0.202E+00   -.333E-04 0.301E-03 0.207E-02
   -.621E+02 0.369E+02 0.212E+01   0.690E+02 -.410E+02 -.240E+01   -.663E+01 0.397E+01 0.218E+00   0.262E-03 -.119E-03 0.198E-02
   0.610E+02 0.356E+02 0.195E+01   -.665E+02 -.388E+02 -.217E+01   0.619E+01 0.362E+01 0.190E+00   -.252E-03 -.770E-04 0.193E-02
   0.100E+01 0.224E+01 -.385E+01   -.170E+01 -.359E+01 0.675E+01   -.250E+00 -.277E+00 -.273E+01   -.290E-03 0.410E-03 0.161E-01
 -----------------------------------------------------------------------------------------------
   0.583E+00 0.940E+00 0.209E+01   -.104E-13 -.173E-13 -.888E-15   -.583E+00 -.941E+00 -.212E+01   -.313E-03 0.515E-03 0.220E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99859      6.75430      5.98482         0.041659      1.290811     -0.098085
      6.86615      5.26661      5.98037         0.236431     -0.062726     -0.065643
      5.12662      5.26253      5.98140         0.671179      0.406261     -0.028064
      6.00864      5.77682      6.01347        -0.949268     -1.634345      0.191791
 -----------------------------------------------------------------------------------
    total drift:                               -0.000016     -0.000200     -0.000119


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32266783 eV

  energy  without entropy=      -19.32266783  energy(sigma->0) =      -19.32266783
 d Force =-0.2222284E-02[-0.178E-02,-0.266E-02]  d Energy =-0.2291720E-02 0.694E-04
 d Force =-0.3741704E-03[ 0.134E-01,-0.142E-01]  d Ewald  =-0.3748760E-03 0.706E-06
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2513: real time      0.2514


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.43170     -0.42577     -0.03054
     -0.42577      1.04481     -0.04797
     -0.03054     -0.04797     -0.03562
  FORCES: max atom, RMS     1.899731    1.221371
  FORCE total and by dimension    2.442742    1.634345
  Stress total and by dimension    1.283857    1.044808
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0005: real time      0.0014
    WAVPRE:  cpu time      0.4311: real time      0.4314
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      5.1977: real time      5.2016


--------------------------------------- Ionic step       66  -------------------------------------------




--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1928: real time      0.1929
    MIXING:  cpu time      0.1705: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.6244: real time      0.6246

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2787514E-02  (-0.2643199E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3311915 magnetization 

 Broyden mixing:
  rms(total) = 0.14107E-01    rms(broyden)= 0.13998E-01
  rms(prec ) = 0.16468E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.76515738
  -Hartree energ DENC   =      -383.03134988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.06561263
  PAW double counting   =       619.69895419     -621.32819517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.62330754
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31988071 eV

  energy without entropy =      -19.31988071  energy(sigma->0) =      -19.31988071


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1308: real time      0.1309
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1889: real time      0.1890
    MIXING:  cpu time      0.1723: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time      0.6471: real time      0.6474

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2022755E-03  (-0.3138490E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3305988 magnetization 

 Broyden mixing:
  rms(total) = 0.80901E-02    rms(broyden)= 0.80830E-02
  rms(prec ) = 0.91933E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3833
  1.3833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.76515738
  -Hartree energ DENC   =      -383.25672855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.07858881
  PAW double counting   =       621.82384298     -623.45624048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.40754625
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31967844 eV

  energy without entropy =      -19.31967844  energy(sigma->0) =      -19.31967844


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0939
    SETDIJ:  cpu time      0.1301: real time      0.1302
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1870: real time      0.1870
    MIXING:  cpu time      0.1728: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time      0.6326: real time      0.6328

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3159405E-04  (-0.3933324E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3302333 magnetization 

 Broyden mixing:
  rms(total) = 0.34632E-02    rms(broyden)= 0.34622E-02
  rms(prec ) = 0.38608E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4633
  1.4633  1.4633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.76515738
  -Hartree energ DENC   =      -383.34505142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08369233
  PAW double counting   =       623.85822658     -625.49208706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.32283234
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31964684 eV

  energy without entropy =      -19.31964684  energy(sigma->0) =      -19.31964684


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1910: real time      0.1911
    MIXING:  cpu time      0.1730: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      0.6370: real time      0.6372

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7412098E-05  (-0.6558364E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3303935 magnetization 

 Broyden mixing:
  rms(total) = 0.15528E-02    rms(broyden)= 0.15526E-02
  rms(prec ) = 0.17901E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5484
  2.4877  1.0787  1.0787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.76515738
  -Hartree energ DENC   =      -383.31148655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08195648
  PAW double counting   =       624.65970377     -626.29344363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.35478938
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31965425 eV

  energy without entropy =      -19.31965425  energy(sigma->0) =      -19.31965425


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0937
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1894: real time      0.1895
    MIXING:  cpu time      0.1748: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time      0.6372: real time      0.6374

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2775410E-05  (-0.1477105E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3303225 magnetization 

 Broyden mixing:
  rms(total) = 0.44636E-03    rms(broyden)= 0.44631E-03
  rms(prec ) = 0.62698E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5457
  2.4659  1.6157  1.1460  0.9552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.76515738
  -Hartree energ DENC   =      -383.32730615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08286512
  PAW double counting   =       625.44836859     -627.08249701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.33949264
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31965703 eV

  energy without entropy =      -19.31965703  energy(sigma->0) =      -19.31965703


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1945: real time      0.1945
    MIXING:  cpu time      0.1765: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time      0.6450: real time      0.6451

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2336438E-05  (-0.1671181E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3303356 magnetization 

 Broyden mixing:
  rms(total) = 0.16108E-03    rms(broyden)= 0.16102E-03
  rms(prec ) = 0.31813E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4440
  2.5225  1.8576  1.1763  0.8319  0.8319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.76515738
  -Hartree energ DENC   =      -383.32350010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08261190
  PAW double counting   =       625.52244135     -627.15655313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.34306444
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31965937 eV

  energy without entropy =      -19.31965937  energy(sigma->0) =      -19.31965937


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0933
    SETDIJ:  cpu time      0.1303: real time      0.1304
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1978: real time      0.1978
    MIXING:  cpu time      0.1846: real time      0.1848
    --------------------------------------------
      LOOP:  cpu time      0.6549: real time      0.6553

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2536489E-05  (-0.4621338E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3303390 magnetization 

 Broyden mixing:
  rms(total) = 0.95252E-04    rms(broyden)= 0.95248E-04
  rms(prec ) = 0.21664E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6910
  2.8049  2.6898  1.7369  1.1473  0.8836  0.8836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.76515738
  -Hartree energ DENC   =      -383.32223477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08253006
  PAW double counting   =       625.55836020     -627.19247389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.34424857
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31966190 eV

  energy without entropy =      -19.31966190  energy(sigma->0) =      -19.31966190


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1451: real time      0.1451
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1882: real time      0.1883
    MIXING:  cpu time      0.1789: real time      0.1789
    --------------------------------------------
      LOOP:  cpu time      0.6545: real time      0.6547

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5645088E-05  (-0.1014739E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3303436 magnetization 

 Broyden mixing:
  rms(total) = 0.82477E-04    rms(broyden)= 0.82472E-04
  rms(prec ) = 0.12825E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7000
  3.5918  2.4959  1.5862  1.2907  0.9580  0.9886  0.9886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.76515738
  -Hartree energ DENC   =      -383.32074742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08244276
  PAW double counting   =       625.52820989     -627.16230775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.34567009
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31966755 eV

  energy without entropy =      -19.31966755  energy(sigma->0) =      -19.31966755


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.0940
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0487: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1886: real time      0.1887
    MIXING:  cpu time      0.1820: real time      0.1820
    --------------------------------------------
      LOOP:  cpu time      0.6438: real time      0.6440

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3768655E-05  (-0.2616624E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3303395 magnetization 

 Broyden mixing:
  rms(total) = 0.45273E-04    rms(broyden)= 0.45271E-04
  rms(prec ) = 0.79344E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9715
  5.0300  2.7505  2.2676  1.7535  0.9484  0.9484  1.0860  0.9876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.76515738
  -Hartree energ DENC   =      -383.32167440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08249260
  PAW double counting   =       625.53356141     -627.16767078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.34478521
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31967132 eV

  energy without entropy =      -19.31967132  energy(sigma->0) =      -19.31967132


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0934
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1929: real time      0.1929
    MIXING:  cpu time      0.1841: real time      0.1842
    --------------------------------------------
      LOOP:  cpu time      0.6620: real time      0.6623

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6286232E-05  (-0.8294950E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3303373 magnetization 

 Broyden mixing:
  rms(total) = 0.32015E-04    rms(broyden)= 0.32013E-04
  rms(prec ) = 0.44559E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9918
  5.6694  2.8469  2.5224  1.7713  1.0894  1.0894  1.1103  0.9136  0.9136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.76515738
  -Hartree energ DENC   =      -383.32234393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08252915
  PAW double counting   =       625.51726642     -627.15137535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.34415895
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31967760 eV

  energy without entropy =      -19.31967760  energy(sigma->0) =      -19.31967760


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.0940
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1929: real time      0.1931
    MIXING:  cpu time      0.1857: real time      0.1857
    --------------------------------------------
      LOOP:  cpu time      0.6397: real time      0.6399

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1789776E-05  (-0.8466392E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3303389 magnetization 

 Broyden mixing:
  rms(total) = 0.19885E-04    rms(broyden)= 0.19884E-04
  rms(prec ) = 0.27819E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1722
  6.9229  3.2434  2.5851  2.2500  1.8355  1.0611  1.0611  0.9283  0.9283  0.9065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.76515738
  -Hartree energ DENC   =      -383.32192643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08250258
  PAW double counting   =       625.52401029     -627.15811642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.34455447
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31967939 eV

  energy without entropy =      -19.31967939  energy(sigma->0) =      -19.31967939


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1937: real time      0.1938
    MIXING:  cpu time      0.1868: real time      0.1868
    --------------------------------------------
      LOOP:  cpu time      0.6529: real time      0.6530

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1398365E-05  (-0.8967708E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3303391 magnetization 

 Broyden mixing:
  rms(total) = 0.68874E-05    rms(broyden)= 0.68869E-05
  rms(prec ) = 0.12212E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2489
  7.7131  3.8675  2.6216  2.4259  1.7844  1.3985  1.0678  1.0678  0.9186  0.9186
  0.9545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.76515738
  -Hartree energ DENC   =      -383.32183847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08249335
  PAW double counting   =       625.52645977     -627.16056656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.34463394
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31968079 eV

  energy without entropy =      -19.31968079  energy(sigma->0) =      -19.31968079


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2736: real time      0.2738

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4647558E-06  (-0.1433857E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3303391 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       133.76515738
  -Hartree energ DENC   =      -383.32194721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.08249940
  PAW double counting   =       625.52589464     -627.16000254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.34453060
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31968126 eV

  energy without entropy =      -19.31968126  energy(sigma->0) =      -19.31968126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.6307       2 -43.3378       3 -43.1311       4 -72.5329
 
 
 
 E-fermi :  -5.0459     XC(G=0):  -0.4054     alpha+bet : -0.0982

 val. band max:       -5.3406496489   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6532511733   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6873984756
 Fermi energy:        -5.0458599072

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7658      2.00000
      2     -11.9213      2.00000
      3     -11.6445      2.00000
      4      -5.3406      2.00000
      5      -0.6533      0.00000
      6       0.4078      0.00000
      7       0.6202      0.00000
      8       0.6249      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
 -2.363  -4.079   0.016  -0.001  -0.000
 -4.079  -6.953   0.031  -0.001  -0.000
  0.016   0.031  -0.297  -0.001  -0.000
 -0.001  -0.001  -0.001  -0.328   0.000
 -0.000  -0.000  -0.000   0.000  -0.326
 total augmentation occupancy for first ion, spin component:            1
  3.761  -0.690  -0.684   0.029   0.008
 -0.690   0.152   0.123  -0.006  -0.001
 -0.684   0.123   0.125  -0.004  -0.001
  0.029  -0.006  -0.004   0.042   0.000
  0.008  -0.001  -0.001   0.000   0.016


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2284: real time      0.2285
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.3015: real time      0.3015
    FORCOR:  cpu time      0.1184: real time      0.1185
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1850: real time      0.1850
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      82.94132    86.98304   -36.15923    -1.70813    -0.51945    -0.19345
  Hartree   135.45343   135.39821   112.47018    -0.16016    -0.06067    -0.02005
  E(xc)     -30.93623   -30.93415   -31.39014    -0.00493    -0.00120    -0.00036
  Local    -282.84804  -284.89393  -174.20352     1.26913     0.39774     0.14371
  n-local   -23.35612   -23.57067   -25.63750     0.05172     0.00349     0.00033
  augment     1.19660     1.17017     2.12364     0.00825     0.00396     0.00138
  Kinetic   117.22085   117.18130   152.63150     0.21456     0.10046     0.03772
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19460     1.46756    -0.03148    -0.32955    -0.07567    -0.03073
  in kB      -0.18043     1.36070    -0.02919    -0.30555    -0.07016    -0.02849
  external pressure =        0.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.766E+00 -.743E+02 0.294E+01   -.827E+00 0.843E+02 -.341E+01   0.109E+00 -.840E+01 0.324E+00   0.175E-05 -.930E-05 -.365E-05
   -.623E+02 0.369E+02 0.256E+01   0.693E+02 -.410E+02 -.291E+01   -.666E+01 0.397E+01 0.264E+00   -.138E-04 0.958E-05 -.680E-05
   0.615E+02 0.357E+02 0.230E+01   -.674E+02 -.391E+02 -.258E+01   0.633E+01 0.367E+01 0.227E+00   0.830E-05 0.439E-05 -.587E-05
   0.526E+00 0.266E+01 -.508E+01   -.105E+01 -.418E+01 0.889E+01   -.266E+00 -.252E+00 -.353E+01   0.439E-04 -.187E-04 -.938E-04
 -----------------------------------------------------------------------------------------------
   0.491E+00 0.101E+01 0.272E+01   -.711E-14 -.266E-14 -.178E-14   -.491E+00 -.101E+01 -.272E+01   0.402E-04 -.141E-04 -.110E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99733      6.74762      5.97707         0.048327      1.627872     -0.148319
      6.86463      5.26839      5.98018         0.286829     -0.107775     -0.086713
      5.13017      5.26767      5.98247         0.452285      0.250118     -0.047853
      6.00787      5.77659      6.02034        -0.787441     -1.770215      0.282885
 -----------------------------------------------------------------------------------
    total drift:                                0.000018     -0.000106     -0.000119


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.31968126 eV

  energy  without entropy=      -19.31968126  energy(sigma->0) =      -19.31968126
 d Force =-0.3052206E-02[-0.460E-02,-0.151E-02]  d Energy =-0.2986578E-02-0.656E-04
 d Force =-0.1099763E+01[-0.109E+01,-0.111E+01]  d Ewald  =-0.1099842E+01 0.787E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2524: real time      0.2525


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.19460     -0.32955     -0.03073
     -0.32955      1.46756     -0.07567
     -0.03073     -0.07567     -0.03148
  FORCES: max atom, RMS     1.957996    1.311380
  FORCE total and by dimension    2.622759    1.770215
  Stress total and by dimension    1.556640    1.467557
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam      0.000000


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0006: real time      0.0020
    WAVPRE:  cpu time      0.4203: real time      0.4205
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      9.7806: real time      9.7864


--------------------------------------- Ionic step       67  -------------------------------------------




--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0931
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1921: real time      0.1922
    MIXING:  cpu time      0.1699: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time      0.6222: real time      0.6225

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1600173E-01  (-0.1293575E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3270019 magnetization 

 Broyden mixing:
  rms(total) = 0.17153E-01    rms(broyden)= 0.17142E-01
  rms(prec ) = 0.19742E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.42264693
  -Hartree energ DENC   =      -382.62003510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.04633857
  PAW double counting   =       625.52497092     -627.15907768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.68377383
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33568252 eV

  energy without entropy =      -19.33568252  energy(sigma->0) =      -19.33568252


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1866: real time      0.1868
    MIXING:  cpu time      0.1708: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      0.6308: real time      0.6310

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3823190E-03  (-0.3374906E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3278365 magnetization 

 Broyden mixing:
  rms(total) = 0.84684E-02    rms(broyden)= 0.84655E-02
  rms(prec ) = 0.94942E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3625
  1.3625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.42264693
  -Hartree energ DENC   =      -382.34367304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03053959
  PAW double counting   =       622.03362782     -623.66333920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.94834997
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33530020 eV

  energy without entropy =      -19.33530020  energy(sigma->0) =      -19.33530020


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1298: real time      0.1298
     EDDAV:  cpu time      0.0615: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1922: real time      0.1923
    MIXING:  cpu time      0.1720: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      0.6490: real time      0.6492

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8227367E-04  (-0.5348755E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3283390 magnetization 

 Broyden mixing:
  rms(total) = 0.35369E-02    rms(broyden)= 0.35356E-02
  rms(prec ) = 0.38603E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3730
  1.1770  1.5690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.42264693
  -Hartree energ DENC   =      -382.22778682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02374672
  PAW double counting   =       619.94386107     -621.57155750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.05937600
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33521793 eV

  energy without entropy =      -19.33521793  energy(sigma->0) =      -19.33521793


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1298: real time      0.1300
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1937: real time      0.1937
    MIXING:  cpu time      0.1733: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time      0.6269: real time      0.6272

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1227903E-05  (-0.6553159E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3281566 magnetization 

 Broyden mixing:
  rms(total) = 0.15306E-02    rms(broyden)= 0.15306E-02
  rms(prec ) = 0.16534E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4845
  2.3593  1.0471  1.0471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.42264693
  -Hartree energ DENC   =      -382.26396219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02556572
  PAW double counting   =       619.18198511     -620.80978820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.02491175
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33521670 eV

  energy without entropy =      -19.33521670  energy(sigma->0) =      -19.33521670


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0937
    SETDIJ:  cpu time      0.1298: real time      0.1299
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1876: real time      0.1876
    MIXING:  cpu time      0.1746: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time      0.6473: real time      0.6478

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4878007E-05  (-0.9023121E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3282103 magnetization 

 Broyden mixing:
  rms(total) = 0.32765E-03    rms(broyden)= 0.32758E-03
  rms(prec ) = 0.41527E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5364
  2.3530  1.7010  1.0459  1.0459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.42264693
  -Hartree energ DENC   =      -382.25057586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02472517
  PAW double counting   =       618.40934815     -620.03670517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.03790847
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33522158 eV

  energy without entropy =      -19.33522158  energy(sigma->0) =      -19.33522158


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1301: real time      0.1302
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1943: real time      0.1944
    MIXING:  cpu time      0.1761: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time      0.6306: real time      0.6313

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2801624E-05  (-0.1255420E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3282013 magnetization 

 Broyden mixing:
  rms(total) = 0.16180E-03    rms(broyden)= 0.16177E-03
  rms(prec ) = 0.20867E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4544
  2.4676  1.7422  1.2810  0.8905  0.8905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.42264693
  -Hartree energ DENC   =      -382.25325094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02490564
  PAW double counting   =       618.31647738     -619.94382708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.03542398
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33522438 eV

  energy without entropy =      -19.33522438  energy(sigma->0) =      -19.33522438


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0487: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1888
    MIXING:  cpu time      0.1768: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time      0.6376: real time      0.6378

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2084108E-05  (-0.2034210E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3282003 magnetization 

 Broyden mixing:
  rms(total) = 0.62909E-04    rms(broyden)= 0.62901E-04
  rms(prec ) = 0.11673E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5761
  2.6424  1.9133  1.9133  0.9745  0.9745  1.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.42264693
  -Hartree energ DENC   =      -382.25364761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02493670
  PAW double counting   =       618.27397543     -619.90131056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.03507503
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33522646 eV

  energy without entropy =      -19.33522646  energy(sigma->0) =      -19.33522646


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1296: real time      0.1297
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1871: real time      0.1871
    MIXING:  cpu time      0.1787: real time      0.1788
    --------------------------------------------
      LOOP:  cpu time      0.6376: real time      0.6380

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3299654E-05  (-0.2613621E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3281939 magnetization 

 Broyden mixing:
  rms(total) = 0.51538E-04    rms(broyden)= 0.51525E-04
  rms(prec ) = 0.78847E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5974
  2.9104  2.4514  1.4445  1.4445  1.0026  1.0026  0.9259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.42264693
  -Hartree energ DENC   =      -382.25524383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02503284
  PAW double counting   =       618.26300662     -619.89035388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.03356612
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33522976 eV

  energy without entropy =      -19.33522976  energy(sigma->0) =      -19.33522976


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1913: real time      0.1913
    MIXING:  cpu time      0.1805: real time      0.1807
    --------------------------------------------
      LOOP:  cpu time      0.6566: real time      0.6569

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2285329E-05  (-0.1047920E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3281953 magnetization 

 Broyden mixing:
  rms(total) = 0.37091E-04    rms(broyden)= 0.37091E-04
  rms(prec ) = 0.53983E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8354
  4.1511  2.5350  2.0957  1.8955  0.9954  0.9954  1.0372  0.9776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.42264693
  -Hartree energ DENC   =      -382.25485832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02501616
  PAW double counting   =       618.27148024     -619.89882895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.03393579
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33523205 eV

  energy without entropy =      -19.33523205  energy(sigma->0) =      -19.33523205


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1886: real time      0.1888
    MIXING:  cpu time      0.1823: real time      0.1824
    --------------------------------------------
      LOOP:  cpu time      0.6558: real time      0.6561

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2603802E-05  (-0.2331554E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3281977 magnetization 

 Broyden mixing:
  rms(total) = 0.18593E-04    rms(broyden)= 0.18590E-04
  rms(prec ) = 0.25870E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8756
  4.9123  2.5948  2.3830  1.7849  1.1698  1.0534  1.0534  0.9645  0.9645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.42264693
  -Hartree energ DENC   =      -382.25395519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02496702
  PAW double counting   =       618.28133287     -619.90868032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.03479364
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33523465 eV

  energy without entropy =      -19.33523465  energy(sigma->0) =      -19.33523465


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1296: real time      0.1297
     EDDAV:  cpu time      0.0616: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2848: real time      0.2849

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6993376E-06  (-0.2223448E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3281977 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.42264693
  -Hartree energ DENC   =      -382.25401316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02497192
  PAW double counting   =       618.27982740     -619.90717548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.03474063
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33523535 eV

  energy without entropy =      -19.33523535  energy(sigma->0) =      -19.33523535


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.4800       2 -43.3193       3 -43.1135       4 -72.5362
 
 
 
 E-fermi :  -5.0339     XC(G=0):  -0.4073     alpha+bet : -0.0982

 val. band max:       -5.3315410036   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6648859929   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6666550107
 Fermi energy:        -5.0338766603

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7083      2.00000
      2     -11.8488      2.00000
      3     -11.6287      2.00000
      4      -5.3315      2.00000
      5      -0.6649      0.00000
      6       0.4049      0.00000
      7       0.6175      0.00000
      8       0.6205      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
 -2.362  -4.077   0.015  -0.001  -0.000
 -4.077  -6.948   0.030  -0.001  -0.000
  0.015   0.030  -0.299  -0.001  -0.000
 -0.001  -0.001  -0.001  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.327
 total augmentation occupancy for first ion, spin component:            1
  3.719  -0.689  -0.657   0.026   0.006
 -0.689   0.151   0.120  -0.006  -0.001
 -0.657   0.120   0.116  -0.003  -0.001
  0.026  -0.006  -0.003   0.039   0.000
  0.006  -0.001  -0.001   0.000   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2300: real time      0.2300
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2868: real time      0.2868
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1800: real time      0.1802
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      82.75275    85.81395   -36.14409    -1.46269    -0.03026    -0.21419
  Hartree   135.07070   135.10027   112.08317    -0.10368     0.01934    -0.02294
  E(xc)     -30.87460   -30.87130   -31.32979    -0.00349     0.00042    -0.00044
  Local    -282.25172  -283.97414  -173.69828     1.01803    -0.01972     0.16106
  n-local   -23.21331   -23.36179   -25.51947     0.05230     0.00800     0.00116
  augment     1.19185     1.17405     2.11646     0.00710     0.00015     0.00144
  Kinetic   116.86612   116.75567   152.32640     0.14567    -0.02650     0.04086
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.32461     0.77032    -0.03199    -0.34674    -0.04857    -0.03305
  in kB      -0.30098     0.71423    -0.02966    -0.32149    -0.04503    -0.03064
  external pressure =        0.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.610E+00 -.733E+02 0.269E+01   -.656E+00 0.823E+02 -.310E+01   0.840E-01 -.808E+01 0.287E+00   -.326E-06 0.393E-04 -.103E-04
   -.622E+02 0.367E+02 0.277E+01   0.691E+02 -.407E+02 -.314E+01   -.664E+01 0.393E+01 0.285E+00   0.599E-05 -.724E-05 -.511E-05
   0.613E+02 0.356E+02 0.250E+01   -.670E+02 -.389E+02 -.280E+01   0.628E+01 0.365E+01 0.246E+00   -.380E-05 -.477E-05 -.537E-05
   0.809E+00 0.172E+01 -.513E+01   -.139E+01 -.271E+01 0.904E+01   -.213E+00 -.188E+00 -.365E+01   0.221E-05 -.169E-03 -.910E-05
 -----------------------------------------------------------------------------------------------
   0.486E+00 0.685E+00 0.283E+01   0.200E-14 -.400E-14 0.178E-14   -.486E+00 -.686E+00 -.283E+01   0.408E-05 -.141E-03 -.299E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99862      6.75698      5.98021         0.038162      0.947520     -0.119386
      6.86647      5.26654      5.97806         0.219228     -0.075547     -0.088170
      5.12771      5.26328      5.98034         0.534311      0.310600     -0.047407
      6.00719      5.77347      6.02145        -0.791701     -1.182572      0.254964
 -----------------------------------------------------------------------------------
    total drift:                                0.000040     -0.000259     -0.000159


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.33523535 eV

  energy  without entropy=      -19.33523535  energy(sigma->0) =      -19.33523535
 d Force = 0.1561034E-01[ 0.112E-01, 0.200E-01]  d Energy = 0.1555410E-01 0.562E-04
 d Force = 0.1342576E+01[ 0.133E+01, 0.135E+01]  d Ewald  = 0.1342510E+01 0.660E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2506: real time      0.2506


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.32461     -0.34674     -0.03305
     -0.34674      0.77032     -0.04857
     -0.03305     -0.04857     -0.03199
  FORCES: max atom, RMS     1.445778    0.928645
  FORCE total and by dimension    1.857290    1.182572
  Stress total and by dimension    0.973212    0.770317
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature    173.448046
 OPT: CG step_size      0.010121


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.4288: real time      0.4289
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      8.4430: real time      8.4483


--------------------------------------- Ionic step       68  -------------------------------------------




--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1298: real time      0.1299
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1923: real time      0.1923
    MIXING:  cpu time      0.1707: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      0.6230: real time      0.6234

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1182942E-01  (-0.3052182E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3269727 magnetization 

 Broyden mixing:
  rms(total) = 0.14710E-01    rms(broyden)= 0.14690E-01
  rms(prec ) = 0.16663E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.95330630
  -Hartree energ DENC   =      -382.01233246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01232603
  PAW double counting   =       618.27712437     -619.90447177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80626422
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34706407 eV

  energy without entropy =      -19.34706407  energy(sigma->0) =      -19.34706407


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1878: real time      0.1878
    MIXING:  cpu time      0.1712: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time      0.6440: real time      0.6442

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1143892E-03  (-0.5652889E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3273563 magnetization 

 Broyden mixing:
  rms(total) = 0.98179E-02    rms(broyden)= 0.98152E-02
  rms(prec ) = 0.11167E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2614
  1.2614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.95330630
  -Hartree energ DENC   =      -381.91125791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00657088
  PAW double counting   =       616.98930923     -618.61502079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.90333383
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34717846 eV

  energy without entropy =      -19.34717846  energy(sigma->0) =      -19.34717846


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1942: real time      0.1944
    MIXING:  cpu time      0.1720: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      0.6511: real time      0.6513

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1845059E-03  (-0.4287222E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3274805 magnetization 

 Broyden mixing:
  rms(total) = 0.37778E-02    rms(broyden)= 0.37771E-02
  rms(prec ) = 0.41501E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5220
  1.1302  1.9138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.95330630
  -Hartree energ DENC   =      -381.88473297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00493288
  PAW double counting   =       616.28491088     -617.91002467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92863405
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34699395 eV

  energy without entropy =      -19.34699395  energy(sigma->0) =      -19.34699395


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1299: real time      0.1300
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1918: real time      0.1919
    MIXING:  cpu time      0.1733: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      0.6374: real time      0.6376

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6038061E-06  (-0.1183148E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3274447 magnetization 

 Broyden mixing:
  rms(total) = 0.91053E-03    rms(broyden)= 0.91023E-03
  rms(prec ) = 0.99950E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5220
  2.3035  1.1313  1.1313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.95330630
  -Hartree energ DENC   =      -381.88930719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00508741
  PAW double counting   =       615.94752660     -617.57255313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92430101
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34699335 eV

  energy without entropy =      -19.34699335  energy(sigma->0) =      -19.34699335


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1297: real time      0.1297
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1941: real time      0.1941
    MIXING:  cpu time      0.1742: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time      0.6282: real time      0.6285

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5994273E-05  (-0.1034027E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3274451 magnetization 

 Broyden mixing:
  rms(total) = 0.53562E-03    rms(broyden)= 0.53556E-03
  rms(prec ) = 0.60776E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5547
  2.4299  0.9087  1.4400  1.4400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.95330630
  -Hartree energ DENC   =      -381.88922488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00506509
  PAW double counting   =       615.79129098     -617.41622650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92445802
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34699934 eV

  energy without entropy =      -19.34699934  energy(sigma->0) =      -19.34699934


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1915: real time      0.1917
    MIXING:  cpu time      0.1754: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time      0.6392: real time      0.6395

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3083184E-05  (-0.6119543E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3274517 magnetization 

 Broyden mixing:
  rms(total) = 0.23419E-03    rms(broyden)= 0.23416E-03
  rms(prec ) = 0.29940E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6319
  2.5035  2.1806  0.9652  1.2552  1.2552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.95330630
  -Hartree energ DENC   =      -381.88763693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00497585
  PAW double counting   =       615.75535010     -617.38025168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92599373
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34700243 eV

  energy without entropy =      -19.34700243  energy(sigma->0) =      -19.34700243


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1915: real time      0.1916
    MIXING:  cpu time      0.1771: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time      0.6407: real time      0.6408

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4872838E-05  (-0.8693817E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3274453 magnetization 

 Broyden mixing:
  rms(total) = 0.95794E-04    rms(broyden)= 0.95763E-04
  rms(prec ) = 0.15757E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5209
  2.5594  1.9975  1.3728  1.3728  0.9446  0.8785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.95330630
  -Hartree energ DENC   =      -381.88922201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00506437
  PAW double counting   =       615.75860981     -617.38352904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92448441
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34700730 eV

  energy without entropy =      -19.34700730  energy(sigma->0) =      -19.34700730


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1300: real time      0.1301
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1916: real time      0.1916
    MIXING:  cpu time      0.1791: real time      0.1792
    --------------------------------------------
      LOOP:  cpu time      0.6557: real time      0.6560

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1862396E-05  (-0.1591808E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3274458 magnetization 

 Broyden mixing:
  rms(total) = 0.85305E-04    rms(broyden)= 0.85299E-04
  rms(prec ) = 0.13126E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6015
  2.5587  2.1755  1.7026  1.7026  1.0680  1.0680  0.9351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.95330630
  -Hartree energ DENC   =      -381.88909204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00505566
  PAW double counting   =       615.75981491     -617.38473503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92460664
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34700916 eV

  energy without entropy =      -19.34700916  energy(sigma->0) =      -19.34700916


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0936
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1933: real time      0.1934
    MIXING:  cpu time      0.1803: real time      0.1803
    --------------------------------------------
      LOOP:  cpu time      0.6457: real time      0.6461

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6843266E-05  (-0.6292243E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3274477 magnetization 

 Broyden mixing:
  rms(total) = 0.60133E-04    rms(broyden)= 0.60130E-04
  rms(prec ) = 0.72531E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7750
  4.0636  2.4713  1.8361  1.8361  1.1407  0.9467  0.9467  0.9590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.95330630
  -Hartree energ DENC   =      -381.88866436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00503243
  PAW double counting   =       615.76747120     -617.39239255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92501671
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34701601 eV

  energy without entropy =      -19.34701601  energy(sigma->0) =      -19.34701601


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1914: real time      0.1915
    MIXING:  cpu time      0.1823: real time      0.1823
    --------------------------------------------
      LOOP:  cpu time      0.6459: real time      0.6461

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1792555E-05  (-0.1076937E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3274474 magnetization 

 Broyden mixing:
  rms(total) = 0.57213E-04    rms(broyden)= 0.57212E-04
  rms(prec ) = 0.63599E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9270
  4.8741  2.4929  1.9515  1.9515  1.9877  1.0969  1.0969  0.9138  0.9778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.95330630
  -Hartree energ DENC   =      -381.88861675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00502906
  PAW double counting   =       615.76768168     -617.39260386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92506190
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34701780 eV

  energy without entropy =      -19.34701780  energy(sigma->0) =      -19.34701780


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1935: real time      0.1935
    MIXING:  cpu time      0.1852: real time      0.1853
    --------------------------------------------
      LOOP:  cpu time      0.6507: real time      0.6509

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1940849E-05  (-0.1067944E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3274471 magnetization 

 Broyden mixing:
  rms(total) = 0.58786E-04    rms(broyden)= 0.58785E-04
  rms(prec ) = 0.61660E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0294
  6.3794  2.6472  2.3324  1.6442  1.6442  1.5291  0.9632  0.9632  1.0954  1.0954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.95330630
  -Hartree energ DENC   =      -381.88849907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00502075
  PAW double counting   =       615.76036732     -617.38528452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92517820
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34701974 eV

  energy without entropy =      -19.34701974  energy(sigma->0) =      -19.34701974


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2721: real time      0.2723

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3927450E-06  (-0.8083898E-09)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3274471 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.95330630
  -Hartree energ DENC   =      -381.88855126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00502442
  PAW double counting   =       615.76035286     -617.38527056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92512956
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34702013 eV

  energy without entropy =      -19.34702013  energy(sigma->0) =      -19.34702013


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3255       2 -43.3162       3 -43.1982       4 -72.5363
 
 
 
 E-fermi :  -5.0284     XC(G=0):  -0.4072     alpha+bet : -0.0982

 val. band max:       -5.3276499567   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6668851271   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6607648295
 Fermi energy:        -5.0284243138

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6867      2.00000
      2     -11.7680      2.00000
      3     -11.6803      2.00000
      4      -5.3276      2.00000
      5      -0.6669      0.00000
      6       0.4001      0.00000
      7       0.6192      0.00000
      8       0.6201      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
 -2.361  -4.074   0.015  -0.000  -0.000
 -4.074  -6.944   0.029  -0.001  -0.000
  0.015   0.029  -0.301  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.671  -0.686  -0.630   0.024   0.004
 -0.686   0.150   0.117  -0.005  -0.001
 -0.630   0.117   0.108  -0.003  -0.001
  0.024  -0.005  -0.003   0.037   0.000
  0.004  -0.001  -0.001   0.000   0.013


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2249: real time      0.2249
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2868: real time      0.2868
    FORCOR:  cpu time      0.1171: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1811: real time      0.1812
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      83.86291    84.25391   -36.16355    -0.84303     0.06634    -0.17977
  Hartree   135.02124   134.92201   111.94519    -0.06532     0.01878    -0.02408
  E(xc)     -30.85032   -30.85208   -31.30893    -0.00212     0.00037    -0.00047
  Local    -282.86773  -282.87117  -173.50052     0.59724    -0.07125     0.14398
  n-local   -23.20585   -23.24798   -25.47860     0.02886     0.00406    -0.00051
  augment     1.18465     1.18143     2.11399     0.00411    -0.00055     0.00128
  Kinetic   116.62247   116.71745   152.22590     0.08960    -0.02976     0.04067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09903     0.23719    -0.03292    -0.19067    -0.01201    -0.01890
  in kB      -0.09182     0.21992    -0.03053    -0.17678    -0.01113    -0.01753
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.369E+00 -.723E+02 0.255E+01   -.392E+00 0.803E+02 -.290E+01   0.493E-01 -.774E+01 0.263E+00   0.371E-05 -.359E-04 0.516E-05
   -.624E+02 0.362E+02 0.271E+01   0.693E+02 -.402E+02 -.308E+01   -.667E+01 0.387E+01 0.279E+00   0.703E-05 0.132E-04 0.307E-05
   0.619E+02 0.356E+02 0.250E+01   -.681E+02 -.392E+02 -.281E+01   0.646E+01 0.371E+01 0.250E+00   -.168E-04 0.683E-05 0.214E-05
   0.437E+00 0.684E+00 -.498E+01   -.770E+00 -.986E+00 0.878E+01   -.126E+00 -.458E-02 -.357E+01   0.550E-04 0.300E-03 0.421E-04
 -----------------------------------------------------------------------------------------------
   0.280E+00 0.173E+00 0.278E+01   -.666E-14 0.233E-14 -.178E-14   -.280E+00 -.173E+00 -.278E+01   0.489E-04 0.284E-03 0.525E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99881      6.76333      5.98065         0.026472      0.289070     -0.087230
      6.86763      5.26610      5.97825         0.184977     -0.100217     -0.086354
      5.12942      5.26420      5.98040         0.247140      0.116959     -0.063107
      6.00414      5.76663      6.02076        -0.458589     -0.305812      0.236691
 -----------------------------------------------------------------------------------
    total drift:                               -0.000018     -0.000508     -0.000161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34702013 eV

  energy  without entropy=      -19.34702013  energy(sigma->0) =      -19.34702013
 d Force = 0.1183393E-01[ 0.590E-02, 0.178E-01]  d Energy = 0.1178478E-01 0.491E-04
 d Force = 0.4694035E+00[ 0.455E+00, 0.483E+00]  d Ewald  = 0.4693406E+00 0.629E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2509: real time      0.2510


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.09903     -0.19067     -0.01890
     -0.19067      0.23719     -0.01201
     -0.01890     -0.01201     -0.03292
  FORCES: max atom, RMS     0.599873    0.381502
  FORCE total and by dimension    0.763005    0.458589
  Stress total and by dimension    0.375311    0.237186
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0005: real time      0.0015
    WAVPRE:  cpu time      0.4266: real time      0.4266
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      9.0909: real time      9.0961


--------------------------------------- Ionic step       69  -------------------------------------------




--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0931
    SETDIJ:  cpu time      0.1308: real time      0.1309
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1937: real time      0.1938
    MIXING:  cpu time      0.1694: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time      0.6239: real time      0.6243

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3000293E-02  (-0.3121102E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3271184 magnetization 

 Broyden mixing:
  rms(total) = 0.86639E-02    rms(broyden)= 0.84223E-02
  rms(prec ) = 0.10039E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.90386073
  -Hartree energ DENC   =      -381.87326717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00442771
  PAW double counting   =       615.76163528     -617.38655384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.89337042
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.35002003 eV

  energy without entropy =      -19.35002003  energy(sigma->0) =      -19.35002003


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1921: real time      0.1922
    MIXING:  cpu time      0.1707: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      0.6355: real time      0.6357

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5062035E-04  (-0.1849661E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3271263 magnetization 

 Broyden mixing:
  rms(total) = 0.67005E-02    rms(broyden)= 0.66917E-02
  rms(prec ) = 0.79269E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0603
  1.0603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.90386073
  -Hartree energ DENC   =      -381.85510843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00348484
  PAW double counting   =       615.63752643     -617.26205061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.91093005
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34996941 eV

  energy without entropy =      -19.34996941  energy(sigma->0) =      -19.34996941


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1304: real time      0.1305
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1935: real time      0.1935
    MIXING:  cpu time      0.1728: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      0.6390: real time      0.6392

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8284104E-04  (-0.1950481E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3271463 magnetization 

 Broyden mixing:
  rms(total) = 0.28274E-02    rms(broyden)= 0.28269E-02
  rms(prec ) = 0.34077E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5167
  1.0173  2.0161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.90386073
  -Hartree energ DENC   =      -381.84855253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00312100
  PAW double counting   =       615.51715064     -617.14137023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.91734385
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34988657 eV

  energy without entropy =      -19.34988657  energy(sigma->0) =      -19.34988657


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1302: real time      0.1303
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1914: real time      0.1914
    MIXING:  cpu time      0.1734: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      0.6374: real time      0.6378

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1635787E-04  (-0.8828378E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3271475 magnetization 

 Broyden mixing:
  rms(total) = 0.84698E-03    rms(broyden)= 0.84692E-03
  rms(prec ) = 0.12073E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6858
  1.0773  2.2727  1.7076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.90386073
  -Hartree energ DENC   =      -381.84746059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00303747
  PAW double counting   =       615.45315688     -617.07719877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.91851360
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34987021 eV

  energy without entropy =      -19.34987021  energy(sigma->0) =      -19.34987021


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1884: real time      0.1884
    MIXING:  cpu time      0.1742: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time      0.6349: real time      0.6351

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6330342E-05  (-0.6913327E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3271389 magnetization 

 Broyden mixing:
  rms(total) = 0.28996E-03    rms(broyden)= 0.28951E-03
  rms(prec ) = 0.57869E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6256
  2.7022  0.9087  1.4458  1.4458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.90386073
  -Hartree energ DENC   =      -381.84919314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00311942
  PAW double counting   =       615.36149282     -616.98549179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.91689959
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34986388 eV

  energy without entropy =      -19.34986388  energy(sigma->0) =      -19.34986388


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1303: real time      0.1304
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1871: real time      0.1872
    MIXING:  cpu time      0.1758: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      0.6355: real time      0.6358

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4604170E-05  (-0.8943950E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3271457 magnetization 

 Broyden mixing:
  rms(total) = 0.20053E-03    rms(broyden)= 0.20052E-03
  rms(prec ) = 0.42211E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6558
  2.5053  2.2516  0.9421  1.2203  1.3599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.90386073
  -Hartree energ DENC   =      -381.84704544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00300502
  PAW double counting   =       615.34439199     -616.96836354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.91896491
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34986849 eV

  energy without entropy =      -19.34986849  energy(sigma->0) =      -19.34986849


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1301: real time      0.1302
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1937: real time      0.1938
    MIXING:  cpu time      0.1772: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time      0.6434: real time      0.6436

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2021096E-04  (-0.2472249E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3271454 magnetization 

 Broyden mixing:
  rms(total) = 0.16646E-03    rms(broyden)= 0.16645E-03
  rms(prec ) = 0.28001E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0277
  4.5252  2.6723  0.9872  0.9872  1.4971  1.4971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.90386073
  -Hartree energ DENC   =      -381.84659586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00298089
  PAW double counting   =       615.35146392     -616.97546271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.91938333
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34988870 eV

  energy without entropy =      -19.34988870  energy(sigma->0) =      -19.34988870


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0936
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1884: real time      0.1884
    MIXING:  cpu time      0.1790: real time      0.1791
    --------------------------------------------
      LOOP:  cpu time      0.6277: real time      0.6280

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1726299E-04  (-0.2621032E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3271423 magnetization 

 Broyden mixing:
  rms(total) = 0.11354E-03    rms(broyden)= 0.11353E-03
  rms(prec ) = 0.15451E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8436
  4.4221  2.6941  1.5566  1.5566  0.9506  0.9506  0.7746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.90386073
  -Hartree energ DENC   =      -381.84658789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00297705
  PAW double counting   =       615.35912401     -616.98312812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.91939941
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34990596 eV

  energy without entropy =      -19.34990596  energy(sigma->0) =      -19.34990596


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1870: real time      0.1871
    MIXING:  cpu time      0.1806: real time      0.1806
    --------------------------------------------
      LOOP:  cpu time      0.6399: real time      0.6401

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1094726E-04  (-0.1021513E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3271437 magnetization 

 Broyden mixing:
  rms(total) = 0.58391E-04    rms(broyden)= 0.58385E-04
  rms(prec ) = 0.97971E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2460
  6.5211  3.0442  2.6862  1.5711  1.3722  0.9878  0.9878  0.7974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.90386073
  -Hartree energ DENC   =      -381.84606996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00294033
  PAW double counting   =       615.35467511     -616.97866472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.91990607
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34991691 eV

  energy without entropy =      -19.34991691  energy(sigma->0) =      -19.34991691


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1306: real time      0.1307
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1888
    MIXING:  cpu time      0.1826: real time      0.1826
    --------------------------------------------
      LOOP:  cpu time      0.6443: real time      0.6445

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7409382E-05  (-0.1124323E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3271446 magnetization 

 Broyden mixing:
  rms(total) = 0.78098E-04    rms(broyden)= 0.78096E-04
  rms(prec ) = 0.86988E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1790
  6.5828  2.9092  2.9092  1.5780  1.5780  1.0966  1.0966  0.9303  0.9303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.90386073
  -Hartree energ DENC   =      -381.84549834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00290700
  PAW double counting   =       615.35336346     -616.97734453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92046030
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34992432 eV

  energy without entropy =      -19.34992432  energy(sigma->0) =      -19.34992432


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1304: real time      0.1305
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1870: real time      0.1870
    MIXING:  cpu time      0.1852: real time      0.1852
    --------------------------------------------
      LOOP:  cpu time      0.6452: real time      0.6453

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3306415E-05  (-0.1997363E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3271433 magnetization 

 Broyden mixing:
  rms(total) = 0.18425E-04    rms(broyden)= 0.18420E-04
  rms(prec ) = 0.25838E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4095
  8.1887  4.0376  2.6303  2.6303  1.6578  1.2480  1.0046  1.0046  0.9241  0.7693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.90386073
  -Hartree energ DENC   =      -381.84576956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00292224
  PAW double counting   =       615.35060918     -616.97460057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92019731
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34992762 eV

  energy without entropy =      -19.34992762  energy(sigma->0) =      -19.34992762


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0936
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2728: real time      0.2730

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6982665E-06  (-0.3517840E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3271433 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.90386073
  -Hartree energ DENC   =      -381.84571766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00292007
  PAW double counting   =       615.35163088     -616.97562437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92024565
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34992832 eV

  energy without entropy =      -19.34992832  energy(sigma->0) =      -19.34992832


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3228       2 -43.3143       3 -43.1957       4 -72.5380
 
 
 
 E-fermi :  -5.1032     XC(G=0):  -0.4088     alpha+bet : -0.0982

 val. band max:       -5.3326933911   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6681979278   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6644954634
 Fermi energy:        -5.1032094500

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6886      2.00000
      2     -11.7635      2.00000
      3     -11.6753      2.00000
      4      -5.3327      2.00000
      5      -0.6682      0.00000
      6       0.3973      0.00000
      7       0.6170      0.00000
      8       0.6187      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
 -2.361  -4.074   0.015  -0.001  -0.000
 -4.074  -6.944   0.029  -0.001  -0.000
  0.015   0.029  -0.301  -0.001  -0.000
 -0.001  -0.001  -0.001  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.671  -0.686  -0.629   0.031   0.004
 -0.686   0.150   0.117  -0.007  -0.001
 -0.629   0.117   0.108  -0.004  -0.001
  0.031  -0.007  -0.004   0.037   0.000
  0.004  -0.001  -0.001   0.000   0.013


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2308: real time      0.2309
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2863: real time      0.2863
    FORCOR:  cpu time      0.1170: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1817: real time      0.1817
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      83.73739    84.10625   -35.93982    -0.85235    -0.18015    -0.27601
  Hartree   134.98829   134.88482   111.97230    -0.06691    -0.02616    -0.03979
  E(xc)     -30.84862   -30.85048   -31.30588    -0.00216    -0.00054    -0.00078
  Local    -282.74933  -282.73205  -173.68628     0.60586     0.14863     0.22634
  n-local   -23.19198   -23.23393   -25.46279     0.02902     0.00020    -0.00166
  augment     1.18458     1.18145     2.11102     0.00414     0.00132     0.00199
  Kinetic   116.63527   116.73520   152.15071     0.09168     0.04102     0.06626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11079     0.22484    -0.02714    -0.19073    -0.01568    -0.02367
  in kB      -0.10273     0.20847    -0.02517    -0.17684    -0.01454    -0.02194
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.377E+00 -.722E+02 0.340E+01   -.400E+00 0.802E+02 -.386E+01   0.503E-01 -.773E+01 0.351E+00   0.158E-05 -.270E-04 -.281E-04
   -.624E+02 0.362E+02 0.339E+01   0.692E+02 -.401E+02 -.385E+01   -.666E+01 0.386E+01 0.349E+00   -.214E-04 0.157E-04 -.325E-04
   0.619E+02 0.356E+02 0.307E+01   -.681E+02 -.391E+02 -.346E+01   0.646E+01 0.370E+01 0.307E+00   0.200E-04 0.131E-04 -.335E-04
   0.427E+00 0.678E+00 -.633E+01   -.755E+00 -.970E+00 0.112E+02   -.132E+00 -.107E-01 -.454E+01   0.152E-04 0.289E-04 -.597E-03
 -----------------------------------------------------------------------------------------------
   0.285E+00 0.177E+00 0.353E+01   0.200E-14 0.167E-14 -.178E-14   -.285E+00 -.178E+00 -.353E+01   0.153E-04 0.307E-04 -.691E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99877      6.76302      5.97588         0.026913      0.279837     -0.110515
      6.86741      5.26621      5.97580         0.178804     -0.097276     -0.108802
      5.12960      5.26437      5.97926         0.254347      0.119987     -0.079649
      6.00422      5.76667      6.02911        -0.460064     -0.302548      0.298966
 -----------------------------------------------------------------------------------
    total drift:                                0.000012     -0.000514      0.000099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34992832 eV

  energy  without entropy=      -19.34992832  energy(sigma->0) =      -19.34992832
 d Force = 0.2906300E-02[ 0.326E-02, 0.255E-02]  d Energy = 0.2908190E-02-0.189E-05
 d Force = 0.4944027E-01[ 0.630E-01, 0.359E-01]  d Ewald  = 0.4944558E-01-0.531E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2513: real time      0.2514


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.11079     -0.19073     -0.02367
     -0.19073      0.22484     -0.01568
     -0.02367     -0.01568     -0.02714
  FORCES: max atom, RMS     0.626558    0.394502
  FORCE total and by dimension    0.789003    0.460064
  Stress total and by dimension    0.371392    0.224845
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0005: real time      0.0014
    WAVPRE:  cpu time      0.4242: real time      0.4243
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      9.0408: real time      9.0458


--------------------------------------- Ionic step       70  -------------------------------------------




--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0930
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1947: real time      0.1948
    MIXING:  cpu time      0.1702: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time      0.6253: real time      0.6255

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4206335E-02  (-0.2747087E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3291031 magnetization 

 Broyden mixing:
  rms(total) = 0.12377E-01    rms(broyden)= 0.12254E-01
  rms(prec ) = 0.14279E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71852915
  -Hartree energ DENC   =      -382.26778619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02440942
  PAW double counting   =       615.35283599     -616.97682334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.33013399
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34572129 eV

  energy without entropy =      -19.34572129  energy(sigma->0) =      -19.34572129


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1919: real time      0.1920
    MIXING:  cpu time      0.1715: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time      0.6492: real time      0.6495

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6721672E-04  (-0.3068737E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3288292 magnetization 

 Broyden mixing:
  rms(total) = 0.77637E-02    rms(broyden)= 0.77580E-02
  rms(prec ) = 0.89653E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3649
  1.3649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71852915
  -Hartree energ DENC   =      -382.43410847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03393090
  PAW double counting   =       616.99771758     -618.62424757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.17072334
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34565407 eV

  energy without entropy =      -19.34565407  energy(sigma->0) =      -19.34565407


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1302: real time      0.1304
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1884: real time      0.1885
    MIXING:  cpu time      0.1719: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time      0.6454: real time      0.6458

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7426468E-04  (-0.4004989E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3284849 magnetization 

 Broyden mixing:
  rms(total) = 0.31105E-02    rms(broyden)= 0.31097E-02
  rms(prec ) = 0.35510E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4140
  1.1887  1.6394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71852915
  -Hartree energ DENC   =      -382.51928505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03880307
  PAW double counting   =       618.58353982     -620.21165570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08875878
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34557981 eV

  energy without entropy =      -19.34557981  energy(sigma->0) =      -19.34557981


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1942: real time      0.1942
    MIXING:  cpu time      0.1733: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time      0.6403: real time      0.6406

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3573014E-05  (-0.5016691E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3286189 magnetization 

 Broyden mixing:
  rms(total) = 0.14611E-02    rms(broyden)= 0.14610E-02
  rms(prec ) = 0.17400E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5380
  2.4540  1.0799  1.0799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71852915
  -Hartree energ DENC   =      -382.49506659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03758515
  PAW double counting   =       619.15873134     -620.78682893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.11177403
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34557623 eV

  energy without entropy =      -19.34557623  energy(sigma->0) =      -19.34557623


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1916: real time      0.1917
    MIXING:  cpu time      0.1753: real time      0.1753
    --------------------------------------------
      LOOP:  cpu time      0.6391: real time      0.6393

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.4237281E-05  (-0.1074821E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3285753 magnetization 

 Broyden mixing:
  rms(total) = 0.48198E-03    rms(broyden)= 0.48195E-03
  rms(prec ) = 0.72401E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5399
  2.4602  1.6070  0.9906  1.1016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71852915
  -Hartree energ DENC   =      -382.50679214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03828687
  PAW double counting   =       619.80607668     -621.43456139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.10035883
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34557200 eV

  energy without entropy =      -19.34557200  energy(sigma->0) =      -19.34557200


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0487: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1943: real time      0.1944
    MIXING:  cpu time      0.1760: real time      0.1760
    --------------------------------------------
      LOOP:  cpu time      0.6427: real time      0.6430

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6238706E-05  (-0.1849183E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3285873 magnetization 

 Broyden mixing:
  rms(total) = 0.16093E-03    rms(broyden)= 0.16087E-03
  rms(prec ) = 0.39104E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4688
  2.5189  1.8055  1.2219  0.8988  0.8988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71852915
  -Hartree energ DENC   =      -382.50352236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03808053
  PAW double counting   =       619.88281275     -621.51128374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.10344224
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34557823 eV

  energy without entropy =      -19.34557823  energy(sigma->0) =      -19.34557823


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1298: real time      0.1299
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1925: real time      0.1925
    MIXING:  cpu time      0.1773: real time      0.1774
    --------------------------------------------
      LOOP:  cpu time      0.6547: real time      0.6550

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9345631E-05  (-0.8642627E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3285902 magnetization 

 Broyden mixing:
  rms(total) = 0.11797E-03    rms(broyden)= 0.11797E-03
  rms(prec ) = 0.27445E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7756
  3.4381  2.5626  1.6956  1.1545  0.9014  0.9014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71852915
  -Hartree energ DENC   =      -382.50300886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03803693
  PAW double counting   =       619.90272725     -621.53119836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.10392136
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34558758 eV

  energy without entropy =      -19.34558758  energy(sigma->0) =      -19.34558758


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1894: real time      0.1895
    MIXING:  cpu time      0.1788: real time      0.1789
    --------------------------------------------
      LOOP:  cpu time      0.6534: real time      0.6536

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1674458E-04  (-0.2434513E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3285941 magnetization 

 Broyden mixing:
  rms(total) = 0.10204E-03    rms(broyden)= 0.10203E-03
  rms(prec ) = 0.15785E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7946
  3.9993  2.4918  1.5334  1.5334  1.0140  0.9951  0.9951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71852915
  -Hartree energ DENC   =      -382.50219595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03796823
  PAW double counting   =       619.85341142     -621.48185685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.10470801
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34560433 eV

  energy without entropy =      -19.34560433  energy(sigma->0) =      -19.34560433


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1300: real time      0.1299
     EDDAV:  cpu time      0.0615: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1940: real time      0.1940
    MIXING:  cpu time      0.1808: real time      0.1808
    --------------------------------------------
      LOOP:  cpu time      0.6596: real time      0.6598

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9904538E-05  (-0.9320781E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3285878 magnetization 

 Broyden mixing:
  rms(total) = 0.37016E-04    rms(broyden)= 0.37010E-04
  rms(prec ) = 0.80999E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1272
  5.9037  2.9427  2.4502  1.7466  0.9534  0.9534  1.0989  0.9686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71852915
  -Hartree energ DENC   =      -382.50360458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03803887
  PAW double counting   =       619.86284950     -621.49131361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.10336123
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34561423 eV

  energy without entropy =      -19.34561423  energy(sigma->0) =      -19.34561423


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1300: real time      0.1301
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1925: real time      0.1925
    MIXING:  cpu time      0.1834: real time      0.1835
    --------------------------------------------
      LOOP:  cpu time      0.6482: real time      0.6484

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8296531E-05  (-0.1066702E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3285870 magnetization 

 Broyden mixing:
  rms(total) = 0.50416E-04    rms(broyden)= 0.50413E-04
  rms(prec ) = 0.62959E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1478
  6.5376  2.9470  2.5190  1.6823  1.6823  1.0473  1.0473  0.9338  0.9338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71852915
  -Hartree energ DENC   =      -382.50365106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03803665
  PAW double counting   =       619.85561253     -621.48407469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.10332278
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34562253 eV

  energy without entropy =      -19.34562253  energy(sigma->0) =      -19.34562253


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1938: real time      0.1938
    MIXING:  cpu time      0.1854: real time      0.1861
    --------------------------------------------
      LOOP:  cpu time      0.6513: real time      0.6521

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2676998E-05  (-0.1424676E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3285898 magnetization 

 Broyden mixing:
  rms(total) = 0.14641E-04    rms(broyden)= 0.14635E-04
  rms(prec ) = 0.25152E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3042
  7.7196  3.3311  2.6377  2.5517  1.8347  1.0421  1.0421  0.9775  0.9527  0.9527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71852915
  -Hartree energ DENC   =      -382.50292426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03799283
  PAW double counting   =       619.86003780     -621.48849522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.10401318
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34562520 eV

  energy without entropy =      -19.34562520  energy(sigma->0) =      -19.34562520


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1891: real time      0.1892
    MIXING:  cpu time      0.1868: real time      0.1869
    --------------------------------------------
      LOOP:  cpu time      0.6488: real time      0.6489

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1253230E-05  (-0.6416016E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3285891 magnetization 

 Broyden mixing:
  rms(total) = 0.15247E-04    rms(broyden)= 0.15247E-04
  rms(prec ) = 0.18947E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3499
  8.1501  4.2103  2.6571  2.4056  1.7307  1.7307  1.0645  1.0645  0.9346  0.9346
  0.9664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71852915
  -Hartree energ DENC   =      -382.50300057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03799575
  PAW double counting   =       619.85969966     -621.48815821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.10393992
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34562646 eV

  energy without entropy =      -19.34562646  energy(sigma->0) =      -19.34562646


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2724: real time      0.2725

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5238662E-06  (-0.1239076E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3285891 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.71852915
  -Hartree energ DENC   =      -382.50297347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03799569
  PAW double counting   =       619.85958593     -621.48804412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.10396784
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34562698 eV

  energy without entropy =      -19.34562698  energy(sigma->0) =      -19.34562698


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3885       2 -43.3206       3 -43.2289       4 -72.5341
 
 
 
 E-fermi :  -5.0361     XC(G=0):  -0.4049     alpha+bet : -0.0982

 val. band max:       -5.3341051854   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6600793712   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6740258142
 Fermi energy:        -5.0360775362

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7198      2.00000
      2     -11.7943      2.00000
      3     -11.7038      2.00000
      4      -5.3341      2.00000
      5      -0.6601      0.00000
      6       0.4054      0.00000
      7       0.6203      0.00000
      8       0.6216      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
 -2.362  -4.075   0.015  -0.000  -0.000
 -4.075  -6.946   0.029  -0.001  -0.000
  0.015   0.029  -0.300  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.693  -0.688  -0.641   0.021   0.003
 -0.688   0.151   0.118  -0.005  -0.000
 -0.641   0.118   0.112  -0.003  -0.000
  0.021  -0.005  -0.003   0.038   0.000
  0.003  -0.000  -0.000   0.000   0.014


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2233: real time      0.2234
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2884: real time      0.2884
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1835: real time      0.1836
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      83.82694    85.00833   -36.11678    -0.61169     0.80044    -0.05228
  Hartree   135.17378   135.15108   112.17831    -0.04016     0.16137    -0.00132
  E(xc)     -30.88722   -30.88667   -31.34329    -0.00137     0.00327    -0.00002
  Local    -282.99036  -283.58254  -173.84181     0.41706    -0.74237     0.03121
  n-local   -23.29320   -23.35844   -25.54258     0.02254     0.01862     0.00169
  augment     1.18727     1.17996     2.11713     0.00311    -0.00628     0.00029
  Kinetic   116.90203   116.89631   152.38376     0.05681    -0.25285     0.00405
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05285     0.54163    -0.03166    -0.15369    -0.01779    -0.01638
  in kB       0.04900     0.50220    -0.02935    -0.14250    -0.01649    -0.01519
  external pressure =        0.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.268E+00 -.728E+02 0.225E+01   -.288E+00 0.812E+02 -.259E+01   0.358E-01 -.788E+01 0.234E+00   0.276E-05 0.222E-04 0.140E-04
   -.625E+02 0.363E+02 0.300E+01   0.694E+02 -.403E+02 -.341E+01   -.668E+01 0.389E+01 0.311E+00   0.112E-04 -.114E-04 0.164E-04
   0.621E+02 0.359E+02 0.293E+01   -.685E+02 -.396E+02 -.330E+01   0.651E+01 0.377E+01 0.297E+00   -.124E-04 -.151E-04 0.158E-04
   0.381E+00 0.849E+00 -.529E+01   -.649E+00 -.132E+01 0.930E+01   -.868E-01 -.426E-01 -.375E+01   0.462E-04 -.926E-04 0.232E-03
 -----------------------------------------------------------------------------------------------
   0.213E+00 0.275E+00 0.291E+01   -.150E-13 0.184E-13 0.000E+00   -.213E+00 -.275E+00 -.291E+01   0.477E-04 -.969E-04 0.278E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99922      6.75954      5.98634         0.016465      0.562907     -0.099495
      6.86512      5.26728      5.97557         0.224910     -0.112976     -0.090588
      5.13263      5.26519      5.97585         0.113478      0.061935     -0.070484
      6.00303      5.76826      6.02230        -0.354853     -0.511865      0.260567
 -----------------------------------------------------------------------------------
    total drift:                                0.000004     -0.000439     -0.000199


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34562698 eV

  energy  without entropy=      -19.34562698  energy(sigma->0) =      -19.34562698
 d Force =-0.4287061E-02[-0.514E-02,-0.343E-02]  d Energy =-0.4301341E-02 0.143E-04
 d Force =-0.8145756E+00[-0.805E+00,-0.824E+00]  d Ewald  =-0.8146684E+00 0.928E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2505: real time      0.2505


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.05285     -0.15369     -0.01638
     -0.15369      0.54163     -0.01779
     -0.01638     -0.01779     -0.03166
  FORCES: max atom, RMS     0.675146    0.467999
  FORCE total and by dimension    0.935998    0.562907
  Stress total and by dimension    0.587854    0.541635
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0005: real time      0.0016
    WAVPRE:  cpu time      0.4285: real time      0.4287
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      9.7926: real time      9.7989


--------------------------------------- Ionic step       71  -------------------------------------------




--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1871: real time      0.1871
    MIXING:  cpu time      0.1705: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.6180: real time      0.6182

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2581443E-03  (-0.3568477E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3252696 magnetization 

 Broyden mixing:
  rms(total) = 0.19885E-01    rms(broyden)= 0.19869E-01
  rms(prec ) = 0.22856E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.32416245
  -Hartree energ DENC   =      -381.75231849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99957379
  PAW double counting   =       619.85817674     -621.48663548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.42157500
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34536831 eV

  energy without entropy =      -19.34536831  energy(sigma->0) =      -19.34536831


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0933
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1881: real time      0.1882
    MIXING:  cpu time      0.1706: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      0.6437: real time      0.6440

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9614238E-04  (-0.8472313E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3261361 magnetization 

 Broyden mixing:
  rms(total) = 0.11454E-01    rms(broyden)= 0.11449E-01
  rms(prec ) = 0.12958E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2666
  1.2666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.32416245
  -Hartree energ DENC   =      -381.46720099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98326900
  PAW double counting   =       616.24940825     -617.87354869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.69460987
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34527217 eV

  energy without entropy =      -19.34527217  energy(sigma->0) =      -19.34527217


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1882: real time      0.1883
    MIXING:  cpu time      0.1724: real time      0.1724
    --------------------------------------------
      LOOP:  cpu time      0.6457: real time      0.6459

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2160186E-03  (-0.6445473E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3265813 magnetization 

 Broyden mixing:
  rms(total) = 0.47634E-02    rms(broyden)= 0.47616E-02
  rms(prec ) = 0.52071E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4836
  1.2343  1.7329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.32416245
  -Hartree energ DENC   =      -381.36331074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97717935
  PAW double counting   =       614.15365820     -615.77602868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79396441
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34505615 eV

  energy without entropy =      -19.34505615  energy(sigma->0) =      -19.34505615


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1297: real time      0.1297
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1941: real time      0.1942
    MIXING:  cpu time      0.1736: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      0.6523: real time      0.6525

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2538004E-05  (-0.1340288E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3264286 magnetization 

 Broyden mixing:
  rms(total) = 0.16350E-02    rms(broyden)= 0.16349E-02
  rms(prec ) = 0.17381E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5637
  2.4312  1.1300  1.1300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.32416245
  -Hartree energ DENC   =      -381.38528982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97821476
  PAW double counting   =       613.22412515     -614.84646316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.77305067
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34505361 eV

  energy without entropy =      -19.34505361  energy(sigma->0) =      -19.34505361


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1298: real time      0.1299
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1891: real time      0.1891
    MIXING:  cpu time      0.1748: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time      0.6240: real time      0.6243

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7693524E-05  (-0.1113298E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3264709 magnetization 

 Broyden mixing:
  rms(total) = 0.52362E-03    rms(broyden)= 0.52356E-03
  rms(prec ) = 0.63533E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4955
  2.3997  1.3425  1.3425  0.8972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.32416245
  -Hartree energ DENC   =      -381.37574392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97761111
  PAW double counting   =       612.47119796     -614.09312133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78241525
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34506131 eV

  energy without entropy =      -19.34506131  energy(sigma->0) =      -19.34506131


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1920: real time      0.1921
    MIXING:  cpu time      0.1753: real time      0.1753
    --------------------------------------------
      LOOP:  cpu time      0.6277: real time      0.6280

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3845962E-05  (-0.2034521E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3264704 magnetization 

 Broyden mixing:
  rms(total) = 0.30572E-03    rms(broyden)= 0.30569E-03
  rms(prec ) = 0.37492E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4573
  2.5603  1.5015  1.5015  0.8616  0.8616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.32416245
  -Hartree energ DENC   =      -381.37620571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97765104
  PAW double counting   =       612.39997158     -614.02186242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78202977
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34506515 eV

  energy without entropy =      -19.34506515  energy(sigma->0) =      -19.34506515


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1870: real time      0.1871
    MIXING:  cpu time      0.1768: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time      0.6363: real time      0.6366

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3453630E-05  (-0.5044982E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3264651 magnetization 

 Broyden mixing:
  rms(total) = 0.10835E-03    rms(broyden)= 0.10833E-03
  rms(prec ) = 0.18882E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4823
  2.5063  1.6365  1.6365  0.9657  0.9657  1.1831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.32416245
  -Hartree energ DENC   =      -381.37765926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97773452
  PAW double counting   =       612.33859028     -613.96046730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78067697
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34506861 eV

  energy without entropy =      -19.34506861  energy(sigma->0) =      -19.34506861


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1303: real time      0.1305
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1891: real time      0.1891
    MIXING:  cpu time      0.1790: real time      0.1789
    --------------------------------------------
      LOOP:  cpu time      0.6407: real time      0.6409

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4936150E-05  (-0.3775190E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3264563 magnetization 

 Broyden mixing:
  rms(total) = 0.66575E-04    rms(broyden)= 0.66558E-04
  rms(prec ) = 0.12965E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5170
  2.6919  2.3969  1.3870  1.3870  0.9474  0.9044  0.9044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.32416245
  -Hartree energ DENC   =      -381.37991055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97786498
  PAW double counting   =       612.34965877     -613.97156239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.77853448
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34507354 eV

  energy without entropy =      -19.34507354  energy(sigma->0) =      -19.34507354


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1305: real time      0.1306
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1937: real time      0.1937
    MIXING:  cpu time      0.1807: real time      0.1808
    --------------------------------------------
      LOOP:  cpu time      0.6599: real time      0.6602

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5586407E-05  (-0.3723416E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3264591 magnetization 

 Broyden mixing:
  rms(total) = 0.84123E-04    rms(broyden)= 0.84122E-04
  rms(prec ) = 0.10677E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7258
  3.6221  2.4383  1.9161  1.8487  1.1309  0.9876  0.9313  0.9313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.32416245
  -Hartree energ DENC   =      -381.37931879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97783993
  PAW double counting   =       612.35442549     -613.97632823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.77910765
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34507913 eV

  energy without entropy =      -19.34507913  energy(sigma->0) =      -19.34507913


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0932
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0615: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1875: real time      0.1876
    MIXING:  cpu time      0.1825: real time      0.1825
    --------------------------------------------
      LOOP:  cpu time      0.6555: real time      0.6557

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4844955E-05  (-0.4371742E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3264624 magnetization 

 Broyden mixing:
  rms(total) = 0.39575E-04    rms(broyden)= 0.39570E-04
  rms(prec ) = 0.50848E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8334
  4.8115  2.4818  2.1260  1.9007  0.9696  0.9696  1.1497  1.0458  1.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.32416245
  -Hartree energ DENC   =      -381.37832609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97778716
  PAW double counting   =       612.36979717     -613.99170153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78005082
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34508397 eV

  energy without entropy =      -19.34508397  energy(sigma->0) =      -19.34508397


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0615: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1913: real time      0.1913
    MIXING:  cpu time      0.1853: real time      0.1853
    --------------------------------------------
      LOOP:  cpu time      0.6617: real time      0.6619

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1430288E-05  (-0.5292407E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3264601 magnetization 

 Broyden mixing:
  rms(total) = 0.25479E-04    rms(broyden)= 0.25478E-04
  rms(prec ) = 0.31680E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9838
  6.3558  2.7382  2.2262  1.7679  1.7679  0.9446  0.9446  1.0411  1.0411  1.0102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.32416245
  -Hartree energ DENC   =      -381.37860927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97780230
  PAW double counting   =       612.36551266     -613.98741757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.77978365
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34508540 eV

  energy without entropy =      -19.34508540  energy(sigma->0) =      -19.34508540


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1301: real time      0.1302
     EDDAV:  cpu time      0.0615: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2849: real time      0.2851

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9986267E-06  (-0.3635817E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3264601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.32416245
  -Hartree energ DENC   =      -381.37856084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97780056
  PAW double counting   =       612.36100958     -613.98291110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.77983472
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34508640 eV

  energy without entropy =      -19.34508640  energy(sigma->0) =      -19.34508640


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2059       2 -43.3773       3 -43.1800       4 -72.5391
 
 
 
 E-fermi :  -5.0223     XC(G=0):  -0.4079     alpha+bet : -0.0982

 val. band max:       -5.3238322281   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6730239697   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6508082584
 Fermi energy:        -5.0223277604

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6608      2.00000
      2     -11.7769      2.00000
      3     -11.6283      2.00000
      4      -5.3238      2.00000
      5      -0.6730      0.00000
      6       0.3987      0.00000
      7       0.6158      0.00000
      8       0.6191      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
 -2.360  -4.072   0.014  -0.000  -0.000
 -4.072  -6.940   0.028  -0.001  -0.000
  0.014   0.028  -0.302  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.330   0.000
 -0.000  -0.000  -0.000   0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.626  -0.681  -0.607   0.021   0.005
 -0.681   0.149   0.114  -0.005  -0.001
 -0.607   0.114   0.102  -0.003  -0.001
  0.021  -0.005  -0.003   0.035   0.000
  0.005  -0.001  -0.001   0.000   0.013


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2301: real time      0.2301
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2869: real time      0.2869
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1809: real time      0.1810
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      84.52871    82.93057   -36.13515    -1.31452     0.57512    -0.12269
  Hartree   134.90608   134.70733   111.76492    -0.09100     0.10204    -0.00516
  E(xc)     -30.81908   -30.82475   -31.28032    -0.00305     0.00204    -0.00008
  Local    -283.13662  -281.84525  -173.28011     0.90722    -0.50695     0.07712
  n-local   -23.16183   -23.12505   -25.42303     0.04758     0.00979     0.00330
  augment     1.17888     1.18600     2.11078     0.00651    -0.00449     0.00070
  Kinetic   116.36441   116.61753   152.07692     0.12670    -0.16419     0.01229
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00585    -0.22002    -0.03240    -0.32055     0.01336    -0.03453
  in kB      -0.00542    -0.20400    -0.03004    -0.29721     0.01239    -0.03201
  external pressure =       -0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.530E+00 -.714E+02 0.231E+01   -.557E+00 0.787E+02 -.261E+01   0.696E-01 -.747E+01 0.231E+00   0.965E-05 -.144E-04 0.332E-05
   -.628E+02 0.361E+02 0.294E+01   0.700E+02 -.403E+02 -.335E+01   -.679E+01 0.390E+01 0.306E+00   -.254E-04 0.630E-05 0.243E-05
   0.619E+02 0.351E+02 0.277E+01   -.680E+02 -.386E+02 -.311E+01   0.645E+01 0.364E+01 0.277E+00   0.202E-04 -.788E-05 0.712E-07
   0.830E+00 -.596E-01 -.512E+01   -.142E+01 0.243E+00 0.907E+01   -.186E+00 0.145E+00 -.371E+01   0.165E-03 -.253E-03 0.981E-05
 -----------------------------------------------------------------------------------------------
   0.461E+00 -.213E+00 0.290E+01   -.102E-13 0.855E-14 0.178E-14   -.462E+00 0.213E+00 -.290E+01   0.169E-03 -.269E-03 0.156E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99877      6.76928      5.98414         0.042314     -0.225462     -0.068819
      6.86727      5.26645      5.97657         0.390246     -0.236713     -0.104389
      5.12738      5.26315      5.97736         0.340242      0.134286     -0.062339
      6.00658      5.76140      6.02199        -0.772802      0.327889      0.235546
 -----------------------------------------------------------------------------------
    total drift:                               -0.000047     -0.000496     -0.000118


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34508640 eV

  energy  without entropy=      -19.34508640  energy(sigma->0) =      -19.34508640
 d Force =-0.4231947E-03[-0.836E-02, 0.752E-02]  d Energy =-0.5405776E-03 0.117E-03
 d Force = 0.1394507E+01[ 0.137E+01, 0.141E+01]  d Ewald  = 0.1394367E+01 0.140E-03
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2503: real time      0.2504


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.00585     -0.32055     -0.03453
     -0.32055     -0.22002      0.01336
     -0.03453      0.01336     -0.03240
  FORCES: max atom, RMS     0.871904    0.541868
  FORCE total and by dimension    1.083735    0.772802
  Stress total and by dimension    0.507682    0.320553
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0005: real time      0.0015
    WAVPRE:  cpu time      0.4227: real time      0.4228
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      9.1084: real time      9.1135


--------------------------------------- Ionic step       72  -------------------------------------------




--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0931
    SETDIJ:  cpu time      0.1299: real time      0.1300
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1942: real time      0.1942
    MIXING:  cpu time      0.1701: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time      0.6243: real time      0.6246

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1369557E-02  (-0.6149062E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3258419 magnetization 

 Broyden mixing:
  rms(total) = 0.19841E-01    rms(broyden)= 0.19811E-01
  rms(prec ) = 0.22380E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.98045514
  -Hartree energ DENC   =      -381.18736425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96799775
  PAW double counting   =       612.35586451     -613.97776324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.61615344
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34371585 eV

  energy without entropy =      -19.34371585  energy(sigma->0) =      -19.34371585


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1923: real time      0.1924
    MIXING:  cpu time      0.1706: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time      0.6485: real time      0.6487

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4376403E-03  (-0.1218609E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3259154 magnetization 

 Broyden mixing:
  rms(total) = 0.14027E-01    rms(broyden)= 0.14022E-01
  rms(prec ) = 0.15958E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1489
  1.1489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.98045514
  -Hartree energ DENC   =      -381.11289313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96380534
  PAW double counting   =       611.79491009     -613.41598214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.68769646
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34415349 eV

  energy without entropy =      -19.34415349  energy(sigma->0) =      -19.34415349


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1300: real time      0.1301
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1882: real time      0.1883
    MIXING:  cpu time      0.1720: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      0.6325: real time      0.6327

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3709603E-03  (-0.7072550E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3259762 magnetization 

 Broyden mixing:
  rms(total) = 0.61351E-02    rms(broyden)= 0.61341E-02
  rms(prec ) = 0.67768E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5287
  1.1351  1.9222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.98045514
  -Hartree energ DENC   =      -381.10011820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96300662
  PAW double counting   =       611.19728526     -612.81793421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.69972481
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34378253 eV

  energy without entropy =      -19.34378253  energy(sigma->0) =      -19.34378253


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1300: real time      0.1301
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1872: real time      0.1872
    MIXING:  cpu time      0.1733: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      0.6326: real time      0.6329

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7969578E-05  (-0.3258575E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3259582 magnetization 

 Broyden mixing:
  rms(total) = 0.12595E-02    rms(broyden)= 0.12589E-02
  rms(prec ) = 0.13905E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4718
  2.1928  1.1113  1.1113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.98045514
  -Hartree energ DENC   =      -381.10058676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96298836
  PAW double counting   =       610.82327335     -612.44375571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.69939661
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34377456 eV

  energy without entropy =      -19.34377456  energy(sigma->0) =      -19.34377456


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1938: real time      0.1938
    MIXING:  cpu time      0.1741: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time      0.6280: real time      0.6282

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1206763E-04  (-0.3126499E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3259473 magnetization 

 Broyden mixing:
  rms(total) = 0.83361E-03    rms(broyden)= 0.83350E-03
  rms(prec ) = 0.91716E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5813
  2.4460  0.9361  1.4715  1.4715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.98045514
  -Hartree energ DENC   =      -381.10222539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96306075
  PAW double counting   =       610.65482972     -612.27523915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.69791537
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34378662 eV

  energy without entropy =      -19.34378662  energy(sigma->0) =      -19.34378662


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1888: real time      0.1890
    MIXING:  cpu time      0.1760: real time      0.1759
    --------------------------------------------
      LOOP:  cpu time      0.6251: real time      0.6253

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6363007E-05  (-0.6810573E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3259553 magnetization 

 Broyden mixing:
  rms(total) = 0.36323E-03    rms(broyden)= 0.36321E-03
  rms(prec ) = 0.46237E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5928
  2.5282  1.7863  1.6374  0.9495  1.0625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.98045514
  -Hartree energ DENC   =      -381.10005908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96293760
  PAW double counting   =       610.55879095     -612.17913522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.70003005
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34379299 eV

  energy without entropy =      -19.34379299  energy(sigma->0) =      -19.34379299


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1298: real time      0.1299
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1917: real time      0.1918
    MIXING:  cpu time      0.1773: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time      0.6411: real time      0.6413

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7700562E-05  (-0.1547068E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3259508 magnetization 

 Broyden mixing:
  rms(total) = 0.90820E-04    rms(broyden)= 0.90771E-04
  rms(prec ) = 0.19403E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5174
  2.5785  1.9176  1.3458  1.3458  0.9585  0.9585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.98045514
  -Hartree energ DENC   =      -381.10113623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96299559
  PAW double counting   =       610.52262128     -612.14296257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.69902157
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34380069 eV

  energy without entropy =      -19.34380069  energy(sigma->0) =      -19.34380069


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1300: real time      0.1302
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1935: real time      0.1936
    MIXING:  cpu time      0.1785: real time      0.1785
    --------------------------------------------
      LOOP:  cpu time      0.6442: real time      0.6445

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5277203E-05  (-0.3848561E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3259493 magnetization 

 Broyden mixing:
  rms(total) = 0.11417E-03    rms(broyden)= 0.11416E-03
  rms(prec ) = 0.17785E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5663
  2.6387  1.9576  1.6720  1.6720  1.0272  1.0272  0.9695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.98045514
  -Hartree energ DENC   =      -381.10157205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96301729
  PAW double counting   =       610.52297969     -612.14332567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.69860805
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34380597 eV

  energy without entropy =      -19.34380597  energy(sigma->0) =      -19.34380597


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1919: real time      0.1921
    MIXING:  cpu time      0.1806: real time      0.1806
    --------------------------------------------
      LOOP:  cpu time      0.6446: real time      0.6450

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1050636E-04  (-0.9326798E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3259512 magnetization 

 Broyden mixing:
  rms(total) = 0.91892E-04    rms(broyden)= 0.91890E-04
  rms(prec ) = 0.11188E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8096
  4.3508  2.5253  1.7424  1.7424  0.9652  1.0805  1.0353  1.0353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.98045514
  -Hartree energ DENC   =      -381.10106646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96298566
  PAW double counting   =       610.53274918     -612.15309630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.69909138
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34381647 eV

  energy without entropy =      -19.34381647  energy(sigma->0) =      -19.34381647


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1889
    MIXING:  cpu time      0.1816: real time      0.1816
    --------------------------------------------
      LOOP:  cpu time      0.6563: real time      0.6565

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3895748E-05  (-0.2858317E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3259503 magnetization 

 Broyden mixing:
  rms(total) = 0.74460E-04    rms(broyden)= 0.74459E-04
  rms(prec ) = 0.83112E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8578
  5.0786  2.4844  1.7949  1.6376  1.6376  0.9872  0.9872  1.0565  1.0565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.98045514
  -Hartree energ DENC   =      -381.10110646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96298630
  PAW double counting   =       610.53357090     -612.15392038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.69905355
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34382037 eV

  energy without entropy =      -19.34382037  energy(sigma->0) =      -19.34382037


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1300: real time      0.1301
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1933: real time      0.1933
    MIXING:  cpu time      0.1847: real time      0.1847
    --------------------------------------------
      LOOP:  cpu time      0.6631: real time      0.6633

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2523269E-05  (-0.9440125E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3259508 magnetization 

 Broyden mixing:
  rms(total) = 0.63486E-04    rms(broyden)= 0.63485E-04
  rms(prec ) = 0.68445E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9909
  6.1898  2.5563  2.0104  2.0104  1.5612  1.5612  0.9609  0.9609  1.0489  1.0489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.98045514
  -Hartree energ DENC   =      -381.10081748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96296827
  PAW double counting   =       610.52448209     -612.14482493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.69933366
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34382289 eV

  energy without entropy =      -19.34382289  energy(sigma->0) =      -19.34382289


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1300: real time      0.1301
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1921: real time      0.1922
    MIXING:  cpu time      0.1867: real time      0.1867
    --------------------------------------------
      LOOP:  cpu time      0.6639: real time      0.6642

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1221285E-05  (-0.3929621E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3259503 magnetization 

 Broyden mixing:
  rms(total) = 0.26547E-04    rms(broyden)= 0.26547E-04
  rms(prec ) = 0.29972E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0605
  7.3749  2.9000  2.4364  1.5507  1.5507  1.6121  1.2226  0.9711  0.9981  1.0247
  1.0247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.98045514
  -Hartree energ DENC   =      -381.10086436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96297039
  PAW double counting   =       610.52701195     -612.14735654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.69928838
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34382411 eV

  energy without entropy =      -19.34382411  energy(sigma->0) =      -19.34382411


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2725: real time      0.2726

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4685374E-06  (-0.1060076E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3259503 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.98045514
  -Hartree energ DENC   =      -381.10084598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96296972
  PAW double counting   =       610.52806274     -612.14840784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.69930604
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34382458 eV

  energy without entropy =      -19.34382458  energy(sigma->0) =      -19.34382458


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3680       2 -43.2000       3 -43.1536       4 -72.5403
 
 
 
 E-fermi :  -5.0213     XC(G=0):  -0.4088     alpha+bet : -0.0982

 val. band max:       -5.3210460616   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6762251465   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6448209151
 Fermi energy:        -5.0212518918

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6463      2.00000
      2     -11.7528      2.00000
      3     -11.6295      2.00000
      4      -5.3210      2.00000
      5      -0.6762      0.00000
      6       0.3950      0.00000
      7       0.6149      0.00000
      8       0.6153      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
 -2.362  -4.075   0.015  -0.000  -0.000
 -4.075  -6.945   0.029  -0.001  -0.000
  0.015   0.029  -0.300  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.683  -0.687  -0.637   0.023   0.002
 -0.687   0.151   0.118  -0.005  -0.000
 -0.637   0.118   0.110  -0.003  -0.000
  0.023  -0.005  -0.003   0.037   0.000
  0.002  -0.000  -0.000   0.000   0.014


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2299: real time      0.2300
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2867: real time      0.2868
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1839: real time      0.1839
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      82.50976    84.61943   -36.14877    -0.41286     0.29318    -0.12520
  Hartree   134.72815   134.71104   111.66164    -0.04354     0.07410    -0.01977
  E(xc)     -30.80668   -30.80512   -31.26484    -0.00132     0.00151    -0.00039
  Local    -281.73876  -282.85529  -173.13373     0.31868    -0.29962     0.10599
  n-local   -23.04328   -23.15473   -25.39410     0.01153     0.01229    -0.00145
  augment     1.18807     1.17611     2.10934     0.00182    -0.00239     0.00093
  Kinetic   116.40878   116.37099   152.00371     0.05730    -0.11459     0.03270
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.62037     0.19603    -0.03315    -0.06839    -0.03552    -0.00720
  in kB      -0.57520     0.18176    -0.03074    -0.06341    -0.03293    -0.00667
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.219E+00 -.725E+02 0.247E+01   -.232E+00 0.807E+02 -.282E+01   0.291E-01 -.783E+01 0.256E+00   0.176E-05 0.133E-04 0.949E-06
   -.616E+02 0.359E+02 0.278E+01   0.678E+02 -.395E+02 -.313E+01   -.642E+01 0.375E+01 0.279E+00   -.103E-04 0.836E-05 0.712E-06
   0.614E+02 0.357E+02 0.264E+01   -.673E+02 -.391E+02 -.296E+01   0.634E+01 0.369E+01 0.262E+00   0.998E-06 0.256E-05 0.254E-06
   0.956E-01 0.139E+01 -.503E+01   -.207E+00 -.214E+01 0.891E+01   -.671E-01 -.111E+00 -.367E+01   0.183E-04 -.581E-05 0.109E-04
 -----------------------------------------------------------------------------------------------
   0.115E+00 0.495E+00 0.287E+01   -.347E-14 -.115E-13 -.178E-14   -.115E+00 -.496E+00 -.287E+01   0.107E-04 0.184E-04 0.128E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99879      6.76445      5.98267         0.015277      0.450833     -0.098671
      6.87357      5.26270      5.97702        -0.248168      0.168247     -0.065950
      5.12570      5.26208      5.97873         0.411842      0.243690     -0.057031
      6.00193      5.77104      6.02164        -0.178951     -0.862770      0.221652
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000397     -0.000167


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34382458 eV

  energy  without entropy=      -19.34382458  energy(sigma->0) =      -19.34382458
 d Force =-0.1237514E-02[-0.128E-01, 0.104E-01]  d Energy =-0.1261822E-02 0.243E-04
 d Force = 0.3437188E+00[ 0.316E+00, 0.372E+00]  d Ewald  = 0.3437073E+00 0.115E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2499: real time      0.2500


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.62037     -0.06839     -0.00720
     -0.06839      0.19603     -0.03552
     -0.00720     -0.03552     -0.03315
  FORCES: max atom, RMS     0.908584    0.584217
  FORCE total and by dimension    1.168434    0.862770
  Stress total and by dimension    0.660580    0.620369
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0005: real time      0.0014
    WAVPRE:  cpu time      0.4275: real time      0.4277
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      9.7420: real time      9.7474


--------------------------------------- Ionic step       73  -------------------------------------------




--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0929
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1939: real time      0.1940
    MIXING:  cpu time      0.1701: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time      0.6252: real time      0.6255

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4348909E-03  (-0.2466207E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3281094 magnetization 

 Broyden mixing:
  rms(total) = 0.12906E-01    rms(broyden)= 0.12872E-01
  rms(prec ) = 0.14788E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.89904523
  -Hartree energ DENC   =      -381.59101408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98803264
  PAW double counting   =       610.52854629     -612.14889197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15322479
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34425900 eV

  energy without entropy =      -19.34425900  energy(sigma->0) =      -19.34425900


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1301: real time      0.1302
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1867: real time      0.1867
    MIXING:  cpu time      0.1709: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      0.6429: real time      0.6431

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6928126E-04  (-0.4237942E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3276630 magnetization 

 Broyden mixing:
  rms(total) = 0.78504E-02    rms(broyden)= 0.78465E-02
  rms(prec ) = 0.89504E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2440
  1.2440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.89904523
  -Hartree energ DENC   =      -381.77251733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99842457
  PAW double counting   =       612.70454865     -614.32768183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.97939525
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34432828 eV

  energy without entropy =      -19.34432828  energy(sigma->0) =      -19.34432828


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1299: real time      0.1300
     EDDAV:  cpu time      0.0615: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1915: real time      0.1916
    MIXING:  cpu time      0.1721: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      0.6483: real time      0.6486

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7778380E-04  (-0.3391176E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272983 magnetization 

 Broyden mixing:
  rms(total) = 0.34489E-02    rms(broyden)= 0.34478E-02
  rms(prec ) = 0.38204E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4278
  1.2999  1.5558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.89904523
  -Hartree energ DENC   =      -381.85586644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00319294
  PAW double counting   =       614.15669213     -615.78116812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.89939391
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34425050 eV

  energy without entropy =      -19.34425050  energy(sigma->0) =      -19.34425050


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1886: real time      0.1887
    MIXING:  cpu time      0.1734: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      0.6472: real time      0.6474

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4171902E-05  (-0.5390021E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3274313 magnetization 

 Broyden mixing:
  rms(total) = 0.14974E-02    rms(broyden)= 0.14973E-02
  rms(prec ) = 0.16627E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5509
  2.4958  1.0784  1.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.89904523
  -Hartree energ DENC   =      -381.83543032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00217736
  PAW double counting   =       614.75890242     -616.38332166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.91887539
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34425467 eV

  energy without entropy =      -19.34425467  energy(sigma->0) =      -19.34425467


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0369: real time      0.0371
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1916: real time      0.1916
    MIXING:  cpu time      0.1742: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time      0.6270: real time      0.6273

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4981266E-05  (-0.8920727E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3273877 magnetization 

 Broyden mixing:
  rms(total) = 0.40358E-03    rms(broyden)= 0.40352E-03
  rms(prec ) = 0.55314E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5024
  2.4383  1.3022  1.3022  0.9667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.89904523
  -Hartree energ DENC   =      -381.84649555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00284703
  PAW double counting   =       615.42995145     -617.05473626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.90811923
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34425965 eV

  energy without entropy =      -19.34425965  energy(sigma->0) =      -19.34425965


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1301: real time      0.1302
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1936: real time      0.1937
    MIXING:  cpu time      0.1757: real time      0.1759
    --------------------------------------------
      LOOP:  cpu time      0.6418: real time      0.6421

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6457614E-05  (-0.1988140E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3273892 magnetization 

 Broyden mixing:
  rms(total) = 0.20622E-03    rms(broyden)= 0.20617E-03
  rms(prec ) = 0.32221E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4548
  2.5425  1.4783  1.4783  0.8873  0.8873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.89904523
  -Hartree energ DENC   =      -381.84483847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00273308
  PAW double counting   =       615.48629561     -617.11108967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.90965957
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34426611 eV

  energy without entropy =      -19.34426611  energy(sigma->0) =      -19.34426611


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0615: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1920: real time      0.1920
    MIXING:  cpu time      0.1773: real time      0.1774
    --------------------------------------------
      LOOP:  cpu time      0.6543: real time      0.6545

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6090241E-05  (-0.4250206E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3273923 magnetization 

 Broyden mixing:
  rms(total) = 0.92807E-04    rms(broyden)= 0.92799E-04
  rms(prec ) = 0.19897E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6042
  2.7604  2.1525  1.6918  0.9453  0.9453  1.1298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.89904523
  -Hartree energ DENC   =      -381.84387061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00266979
  PAW double counting   =       615.52112137     -617.14592157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.91056410
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34427220 eV

  energy without entropy =      -19.34427220  energy(sigma->0) =      -19.34427220


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1298: real time      0.1298
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1884: real time      0.1886
    MIXING:  cpu time      0.1789: real time      0.1790
    --------------------------------------------
      LOOP:  cpu time      0.6522: real time      0.6525

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1017691E-04  (-0.9523233E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3274000 magnetization 

 Broyden mixing:
  rms(total) = 0.95643E-04    rms(broyden)= 0.95635E-04
  rms(prec ) = 0.14221E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6928
  3.5205  2.5381  1.4266  1.4266  0.9695  0.9840  0.9840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.89904523
  -Hartree energ DENC   =      -381.84182162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00254383
  PAW double counting   =       615.49441162     -617.11918188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.91252723
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34428238 eV

  energy without entropy =      -19.34428238  energy(sigma->0) =      -19.34428238


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.0616: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1948: real time      0.1949
    MIXING:  cpu time      0.1809: real time      0.1811
    --------------------------------------------
      LOOP:  cpu time      0.6608: real time      0.6612

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6612084E-05  (-0.5279544E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3273956 magnetization 

 Broyden mixing:
  rms(total) = 0.66709E-04    rms(broyden)= 0.66707E-04
  rms(prec ) = 0.89447E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8820
  4.4788  2.5810  2.0415  2.0415  0.9402  0.9402  1.0165  1.0165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.89904523
  -Hartree energ DENC   =      -381.84268230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00258049
  PAW double counting   =       615.47184443     -617.09661312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.91171140
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34428899 eV

  energy without entropy =      -19.34428899  energy(sigma->0) =      -19.34428899


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1869: real time      0.1870
    MIXING:  cpu time      0.1837: real time      0.1838
    --------------------------------------------
      LOOP:  cpu time      0.6558: real time      0.6560

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4932481E-05  (-0.4285275E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3273927 magnetization 

 Broyden mixing:
  rms(total) = 0.48103E-04    rms(broyden)= 0.48099E-04
  rms(prec ) = 0.58889E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9576
  5.4388  2.7014  2.3860  1.7571  1.3231  1.0058  1.0058  1.0001  1.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.89904523
  -Hartree energ DENC   =      -381.84345484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00261945
  PAW double counting   =       615.47700876     -617.10178479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.91097541
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34429392 eV

  energy without entropy =      -19.34429392  energy(sigma->0) =      -19.34429392


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1297: real time      0.1297
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1920: real time      0.1921
    MIXING:  cpu time      0.1855: real time      0.1856
    --------------------------------------------
      LOOP:  cpu time      0.6625: real time      0.6626

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1574407E-05  (-0.7210026E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3273950 magnetization 

 Broyden mixing:
  rms(total) = 0.30770E-04    rms(broyden)= 0.30769E-04
  rms(prec ) = 0.36364E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0849
  6.4990  3.0739  2.4643  1.9430  1.9430  1.0394  1.0394  0.9748  0.9363  0.9363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.89904523
  -Hartree energ DENC   =      -381.84300962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00259508
  PAW double counting   =       615.48241359     -617.10718900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.91139845
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34429550 eV

  energy without entropy =      -19.34429550  energy(sigma->0) =      -19.34429550


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1300: real time      0.1301
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2723: real time      0.2725

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8530312E-06  (-0.3064720E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3273950 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.89904523
  -Hartree energ DENC   =      -381.84296184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00259151
  PAW double counting   =       615.48620490     -617.11098277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.91144105
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34429635 eV

  energy without entropy =      -19.34429635  energy(sigma->0) =      -19.34429635


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3489       2 -43.3176       3 -43.1692       4 -72.5366
 
 
 
 E-fermi :  -5.0275     XC(G=0):  -0.4077     alpha+bet : -0.0982

 val. band max:       -5.3267455528   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6674974293   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6592481236
 Fermi energy:        -5.0275149395

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6844      2.00000
      2     -11.7866      2.00000
      3     -11.6580      2.00000
      4      -5.3267      2.00000
      5      -0.6675      0.00000
      6       0.3984      0.00000
      7       0.6171      0.00000
      8       0.6205      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
 -2.361  -4.074   0.015  -0.001  -0.000
 -4.074  -6.944   0.029  -0.001  -0.000
  0.015   0.029  -0.300  -0.001  -0.000
 -0.001  -0.001  -0.001  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.683  -0.687  -0.636   0.026   0.007
 -0.687   0.151   0.117  -0.006  -0.001
 -0.636   0.117   0.110  -0.003  -0.001
  0.026  -0.006  -0.003   0.037   0.000
  0.007  -0.001  -0.001   0.000   0.014


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2236: real time      0.2236
    FORLOC:  cpu time      0.0261: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2864: real time      0.2864
    FORCOR:  cpu time      0.1170: real time      0.1170
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1819: real time      0.1825
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      84.30616    83.77599   -36.18314    -1.40751    -0.44573    -0.35211
  Hartree   135.17829   134.73975   111.92503    -0.16627    -0.07533    -0.05491
  E(xc)     -30.84361   -30.85345   -31.30646    -0.00483    -0.00156    -0.00107
  Local    -283.45370  -282.23486  -173.46050     1.12011     0.38730     0.29625
  n-local   -23.18532   -23.25575   -25.47521     0.03518    -0.00271    -0.00432
  augment     1.18350     1.18240     2.11407     0.00634     0.00334     0.00267
  Kinetic   116.41219   116.89177   152.21936     0.21449     0.11548     0.09174
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.26888     0.37945    -0.03324    -0.20249    -0.01921    -0.02175
  in kB      -0.24930     0.35182    -0.03082    -0.18774    -0.01781    -0.02017
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.680E+00 -.725E+02 0.277E+01   -.715E+00 0.807E+02 -.314E+01   0.930E-01 -.781E+01 0.289E+00   0.349E-05 0.133E-04 0.259E-05
   -.625E+02 0.360E+02 0.258E+01   0.693E+02 -.400E+02 -.293E+01   -.666E+01 0.384E+01 0.265E+00   0.131E-04 -.970E-05 -.278E-05
   0.620E+02 0.351E+02 0.217E+01   -.680E+02 -.386E+02 -.244E+01   0.644E+01 0.362E+01 0.215E+00   -.586E-05 -.102E-04 -.189E-05
   0.188E+00 0.164E+01 -.483E+01   -.534E+00 -.220E+01 0.852E+01   -.233E+00 0.952E-01 -.346E+01   0.103E-03 -.893E-04 -.328E-04
 -----------------------------------------------------------------------------------------------
   0.367E+00 0.259E+00 0.269E+01   -.111E-13 0.115E-13 0.000E+00   -.367E+00 -.260E+00 -.269E+01   0.114E-03 -.959E-04 -.349E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99652      6.75953      5.97706         0.057605      0.437931     -0.090336
      6.87167      5.26691      5.97915         0.133358     -0.099304     -0.084368
      5.12548      5.26800      5.98404         0.387302      0.127013     -0.057181
      6.00633      5.76582      6.01981        -0.578265     -0.465641      0.231884
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000424     -0.000189


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34429635 eV

  energy  without entropy=      -19.34429635  energy(sigma->0) =      -19.34429635
 d Force = 0.4486578E-03[-0.281E-02, 0.370E-02]  d Energy = 0.4717697E-03-0.231E-04
 d Force =-0.9185915E+00[-0.916E+00,-0.921E+00]  d Ewald  =-0.9185901E+00-0.140E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2507: real time      0.2507


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.26888     -0.20249     -0.02175
     -0.20249      0.37945     -0.01921
     -0.02175     -0.01921     -0.03324
  FORCES: max atom, RMS     0.777806    0.503094
  FORCE total and by dimension    1.006187    0.578265
  Stress total and by dimension    0.548695    0.379447
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam     -0.193032


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0006: real time      0.0019
    WAVPRE:  cpu time      0.4248: real time      0.4250
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      9.1452: real time      9.1513


--------------------------------------- Ionic step       74  -------------------------------------------




--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0931
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0369: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1880: real time      0.1880
    MIXING:  cpu time      0.1705: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.6192: real time      0.6194

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4000638E-02  (-0.1822296E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3276999 magnetization 

 Broyden mixing:
  rms(total) = 0.11089E-01    rms(broyden)= 0.11067E-01
  rms(prec ) = 0.12239E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98146297
  -Hartree energ DENC   =      -381.88982784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00493876
  PAW double counting   =       615.48612060     -617.11089767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.95334064
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34829614 eV

  energy without entropy =      -19.34829614  energy(sigma->0) =      -19.34829614


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1297: real time      0.1297
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1919: real time      0.1920
    MIXING:  cpu time      0.1706: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      0.6473: real time      0.6476

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2095446E-03  (-0.3762800E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3275827 magnetization 

 Broyden mixing:
  rms(total) = 0.78223E-02    rms(broyden)= 0.78197E-02
  rms(prec ) = 0.88237E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9769
  0.9769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98146297
  -Hartree energ DENC   =      -381.90040594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00553537
  PAW double counting   =       616.37939710     -618.00457487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.94316799
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34850568 eV

  energy without entropy =      -19.34850568  energy(sigma->0) =      -19.34850568


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0489: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1942: real time      0.1944
    MIXING:  cpu time      0.1721: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      0.6390: real time      0.6393

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7967182E-04  (-0.1202983E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3275172 magnetization 

 Broyden mixing:
  rms(total) = 0.42955E-02    rms(broyden)= 0.42952E-02
  rms(prec ) = 0.47793E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5659
  1.0641  2.0677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98146297
  -Hartree energ DENC   =      -381.91438114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00631264
  PAW double counting   =       616.23294989     -617.85819738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92982067
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34842601 eV

  energy without entropy =      -19.34842601  energy(sigma->0) =      -19.34842601


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1297: real time      0.1297
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1872: real time      0.1873
    MIXING:  cpu time      0.1732: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      0.6452: real time      0.6454

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5982030E-05  (-0.1275070E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3275214 magnetization 

 Broyden mixing:
  rms(total) = 0.69234E-03    rms(broyden)= 0.69208E-03
  rms(prec ) = 0.84575E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5311
  2.1849  1.0713  1.3370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98146297
  -Hartree energ DENC   =      -381.91470928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00636300
  PAW double counting   =       616.00585536     -617.63099529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92964446
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34842003 eV

  energy without entropy =      -19.34842003  energy(sigma->0) =      -19.34842003


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0935
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1948: real time      0.1948
    MIXING:  cpu time      0.1745: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      0.6303: real time      0.6306

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6587701E-05  (-0.1626963E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3275239 magnetization 

 Broyden mixing:
  rms(total) = 0.50061E-03    rms(broyden)= 0.50055E-03
  rms(prec ) = 0.58032E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3601
  2.2668  0.8371  1.1682  1.1682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98146297
  -Hartree energ DENC   =      -381.91245812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00622727
  PAW double counting   =       615.98645810     -617.61158804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.93177648
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34842661 eV

  energy without entropy =      -19.34842661  energy(sigma->0) =      -19.34842661


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0934
    SETDIJ:  cpu time      0.1298: real time      0.1298
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1922: real time      0.1922
    MIXING:  cpu time      0.1765: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time      0.6408: real time      0.6411

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3043851E-05  (-0.3471358E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3275162 magnetization 

 Broyden mixing:
  rms(total) = 0.31244E-03    rms(broyden)= 0.31243E-03
  rms(prec ) = 0.39153E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6047
  2.5983  1.8397  1.0426  1.2714  1.2714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98146297
  -Hartree energ DENC   =      -381.91429470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00632914
  PAW double counting   =       615.96802478     -617.59316213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.93003739
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34842966 eV

  energy without entropy =      -19.34842966  energy(sigma->0) =      -19.34842966


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1914: real time      0.1915
    MIXING:  cpu time      0.1773: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time      0.6290: real time      0.6293

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7020257E-05  (-0.6476525E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3275171 magnetization 

 Broyden mixing:
  rms(total) = 0.47821E-04    rms(broyden)= 0.47802E-04
  rms(prec ) = 0.13710E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5292
  2.7001  1.7397  1.5211  0.9588  1.1278  1.1278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98146297
  -Hartree energ DENC   =      -381.91403774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00631560
  PAW double counting   =       615.93300832     -617.55812624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.93030726
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34843668 eV

  energy without entropy =      -19.34843668  energy(sigma->0) =      -19.34843668


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1303: real time      0.1305
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1888: real time      0.1888
    MIXING:  cpu time      0.1787: real time      0.1786
    --------------------------------------------
      LOOP:  cpu time      0.6528: real time      0.6531

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3803545E-05  (-0.2111578E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3275175 magnetization 

 Broyden mixing:
  rms(total) = 0.50891E-04    rms(broyden)= 0.50887E-04
  rms(prec ) = 0.11253E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6863
  2.7371  2.5340  1.6818  1.6818  0.9342  1.1176  1.1176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98146297
  -Hartree energ DENC   =      -381.91385302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00630373
  PAW double counting   =       615.93250814     -617.55762425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.93048573
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34844048 eV

  energy without entropy =      -19.34844048  energy(sigma->0) =      -19.34844048


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0936
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1948: real time      0.1948
    MIXING:  cpu time      0.1806: real time      0.1807
    --------------------------------------------
      LOOP:  cpu time      0.6614: real time      0.6617

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8103248E-05  (-0.8668543E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3275168 magnetization 

 Broyden mixing:
  rms(total) = 0.19636E-04    rms(broyden)= 0.19634E-04
  rms(prec ) = 0.45450E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7856
  4.1748  2.5718  1.7079  1.7079  1.0849  1.0849  1.0134  0.9396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98146297
  -Hartree energ DENC   =      -381.91382227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00629600
  PAW double counting   =       615.93701418     -617.56213267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.93051447
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34844858 eV

  energy without entropy =      -19.34844858  energy(sigma->0) =      -19.34844858


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1876: real time      0.1877
    MIXING:  cpu time      0.1827: real time      0.1827
    --------------------------------------------
      LOOP:  cpu time      0.6553: real time      0.6556

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1564858E-05  (-0.5018519E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3275174 magnetization 

 Broyden mixing:
  rms(total) = 0.16346E-04    rms(broyden)= 0.16345E-04
  rms(prec ) = 0.35214E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9741
  5.0994  2.6815  2.4424  1.7178  1.7178  1.0899  1.0899  0.9604  0.9678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98146297
  -Hartree energ DENC   =      -381.91366866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00628688
  PAW double counting   =       615.93618820     -617.56130511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.93066210
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34845015 eV

  energy without entropy =      -19.34845015  energy(sigma->0) =      -19.34845015


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0615: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1917: real time      0.1918
    MIXING:  cpu time      0.1855: real time      0.1855
    --------------------------------------------
      LOOP:  cpu time      0.6626: real time      0.6628

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2704690E-05  (-0.1904223E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3275173 magnetization 

 Broyden mixing:
  rms(total) = 0.11693E-04    rms(broyden)= 0.11692E-04
  rms(prec ) = 0.17350E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9940
  6.1454  2.8874  2.4700  1.6944  1.6944  1.0487  1.0487  0.9055  1.0230  1.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98146297
  -Hartree energ DENC   =      -381.91366050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00628587
  PAW double counting   =       615.93499379     -617.56011078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.93067188
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34845285 eV

  energy without entropy =      -19.34845285  energy(sigma->0) =      -19.34845285


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1300: real time      0.1301
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2725: real time      0.2727

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2695330E-06  (-0.2971348E-09)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3275173 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98146297
  -Hartree energ DENC   =      -381.91366707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00628579
  PAW double counting   =       615.93527853     -617.56039575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.93066526
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34845312 eV

  energy without entropy =      -19.34845312  energy(sigma->0) =      -19.34845312


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3026       2 -43.2760       3 -43.2628       4 -72.5358
 
 
 
 E-fermi :  -5.0277     XC(G=0):  -0.4061     alpha+bet : -0.0982

 val. band max:       -5.3270272396   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6662672282   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6607600114
 Fermi energy:        -5.0277201961

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6870      2.00000
      2     -11.7332      2.00000
      3     -11.7181      2.00000
      4      -5.3270      2.00000
      5      -0.6663      0.00000
      6       0.4017      0.00000
      7       0.6178      0.00000
      8       0.6212      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
 -2.361  -4.074   0.015  -0.000  -0.000
 -4.074  -6.943   0.029  -0.001  -0.000
  0.015   0.029  -0.301  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.330   0.000
 -0.000  -0.000  -0.000   0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.663  -0.685  -0.626   0.022   0.001
 -0.685   0.150   0.116  -0.005  -0.000
 -0.626   0.116   0.107  -0.003  -0.000
  0.022  -0.005  -0.003   0.036   0.000
  0.001  -0.000  -0.000   0.000   0.013


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2236: real time      0.2236
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2869: real time      0.2869
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0348
    MIXING:  cpu time      0.1817: real time      0.1817
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      84.06305    84.11565   -36.19727    -0.12995     0.06963    -0.14537
  Hartree   135.02392   134.94194   111.94777    -0.01619     0.01609    -0.02649
  E(xc)     -30.85159   -30.85329   -31.31038    -0.00046     0.00032    -0.00053
  Local    -282.97622  -282.83093  -173.48116     0.10510    -0.06819     0.12955
  n-local   -23.22121   -23.24233   -25.48257     0.00304     0.00283    -0.00255
  augment     1.18375     1.18253     2.11447     0.00058    -0.00054     0.00113
  Kinetic   116.63044   116.71638   152.24171     0.02072    -0.02575     0.04223
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01424     0.16353    -0.03383    -0.01717    -0.00560    -0.00204
  in kB      -0.01321     0.15163    -0.03137    -0.01592    -0.00519    -0.00189
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.970E-01 -.721E+02 0.242E+01   -.104E+00 0.800E+02 -.275E+01   0.122E-01 -.769E+01 0.248E+00   0.972E-05 -.578E-05 0.293E-05
   -.623E+02 0.359E+02 0.256E+01   0.690E+02 -.398E+02 -.290E+01   -.660E+01 0.381E+01 0.261E+00   0.874E-06 0.900E-05 0.443E-05
   0.623E+02 0.359E+02 0.241E+01   -.688E+02 -.397E+02 -.272E+01   0.658E+01 0.379E+01 0.244E+00   -.483E-05 -.271E-05 0.494E-05
   0.362E-02 0.405E+00 -.474E+01   -.296E-01 -.567E+00 0.836E+01   -.253E-01 0.123E-01 -.340E+01   0.858E-04 -.382E-05 0.488E-04
 -----------------------------------------------------------------------------------------------
   0.350E-01 0.821E-01 0.265E+01   -.263E-14 -.222E-15 0.000E+00   -.351E-01 -.826E-01 -.265E+01   0.916E-04 -.332E-05 0.611E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99921      6.76448      5.98102         0.005616      0.187317     -0.078935
      6.86839      5.26539      5.97882         0.038935     -0.028580     -0.074437
      5.13180      5.26480      5.98092         0.006597     -0.009074     -0.071863
      6.00060      5.76560      6.01929        -0.051149     -0.149663      0.225235
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000501     -0.000168


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34845312 eV

  energy  without entropy=      -19.34845312  energy(sigma->0) =      -19.34845312
 d Force = 0.4143763E-02[ 0.107E-02, 0.722E-02]  d Energy = 0.4156773E-02-0.130E-04
 d Force =-0.8242550E-01[-0.841E-01,-0.807E-01]  d Ewald  =-0.8241774E-01-0.776E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2509: real time      0.2510


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.01424     -0.01717     -0.00204
     -0.01717      0.16353     -0.00560
     -0.00204     -0.00560     -0.03383
  FORCES: max atom, RMS     0.275220    0.180458
  FORCE total and by dimension    0.360915    0.225235
  Stress total and by dimension    0.169563    0.163534
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature    178.656621
 OPT: CG step_size      0.000193


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4233: real time      0.4234
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      9.1087: real time      9.1136


--------------------------------------- Ionic step       75  -------------------------------------------




--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0934
    SETDIJ:  cpu time      0.1296: real time      0.1296
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1936: real time      0.1936
    MIXING:  cpu time      0.1702: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time      0.6356: real time      0.6360

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5567010E-05  (-0.1190108E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3275225 magnetization 

 Broyden mixing:
  rms(total) = 0.27194E-03    rms(broyden)= 0.27114E-03
  rms(prec ) = 0.30431E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98264802
  -Hartree energ DENC   =      -381.91421449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00631132
  PAW double counting   =       615.93562593     -617.56074300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.93133388
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34845842 eV

  energy without entropy =      -19.34845842  energy(sigma->0) =      -19.34845842


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1331: real time      0.1331
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2753: real time      0.2754

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5527306E-07  (-0.2213542E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3275225 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98264802
  -Hartree energ DENC   =      -381.91456579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00632797
  PAW double counting   =       615.95600751     -617.58113304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.93099082
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34845848 eV

  energy without entropy =      -19.34845848  energy(sigma->0) =      -19.34845848


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3014       2 -43.2740       3 -43.2661       4 -72.5358
 
 
 
 E-fermi :  -5.0273     XC(G=0):  -0.4034     alpha+bet : -0.0982

 val. band max:       -5.3270028063   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6660290211   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6609737851
 Fermi energy:        -5.0273437206

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6870      2.00000
      2     -11.7318      2.00000
      3     -11.7196      2.00000
      4      -5.3270      2.00000
      5      -0.6660      0.00000
      6       0.4073      0.00000
      7       0.6173      0.00000
      8       0.6217      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
 -2.361  -4.074   0.015  -0.000  -0.000
 -4.074  -6.943   0.029  -0.001  -0.000
  0.015   0.029  -0.301  -0.001  -0.000
 -0.000  -0.001  -0.001  -0.330  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.662  -0.685  -0.625   0.022   0.001
 -0.685   0.150   0.116  -0.005  -0.000
 -0.625   0.116   0.107  -0.003  -0.000
  0.022  -0.005  -0.003   0.036   0.000
  0.001  -0.000  -0.000   0.000   0.013


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2278: real time      0.2279
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2870: real time      0.2871
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1667: real time      0.1667
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      84.07078    84.11037   -36.19854    -0.10246     0.06974    -0.14410
  Hartree   135.02417   134.94265   111.94788    -0.01405     0.01601    -0.02656
  E(xc)     -30.85164   -30.85332   -31.31043    -0.00042     0.00032    -0.00053
  Local    -282.98070  -282.82919  -173.48042     0.08554    -0.06808     0.12899
  n-local   -23.22177   -23.24213   -25.48275     0.00209     0.00279    -0.00262
  augment     1.18370     1.18259     2.11450     0.00042    -0.00055     0.00112
  Kinetic   116.63057   116.71660   152.24243     0.01746    -0.02564     0.04221
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01128     0.16116    -0.03373    -0.01142    -0.00541    -0.00148
  in kB      -0.01046     0.14942    -0.03127    -0.01059    -0.00501    -0.00138
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.861E-01 -.721E+02 0.241E+01   -.926E-01 0.800E+02 -.274E+01   0.107E-01 -.769E+01 0.248E+00   0.489E-03 -.112E-03 0.227E-03
   -.623E+02 0.359E+02 0.256E+01   0.689E+02 -.397E+02 -.289E+01   -.660E+01 0.380E+01 0.261E+00   0.751E-04 0.430E-03 0.230E-03
   0.623E+02 0.359E+02 0.240E+01   -.689E+02 -.397E+02 -.272E+01   0.659E+01 0.379E+01 0.244E+00   -.220E-03 -.219E-03 0.192E-03
   -.197E-01 0.392E+00 -.473E+01   -.778E-03 -.551E+00 0.835E+01   -.235E-01 0.121E-01 -.339E+01   0.772E-02 0.307E-02 0.245E-02
 -----------------------------------------------------------------------------------------------
   0.189E-01 0.759E-01 0.264E+01   -.132E-13 0.130E-13 0.000E+00   -.275E-01 -.798E-01 -.264E+01   0.806E-02 0.317E-02 0.310E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.99922      6.76452      5.98104         0.004810      0.183585     -0.078573
      6.86842      5.26536      5.97885         0.033657     -0.025996     -0.073960
      5.13189      5.26483      5.98094        -0.002340     -0.013743     -0.072136
      6.00047      5.76556      6.01924        -0.036127     -0.143845      0.224669
 -----------------------------------------------------------------------------------
    total drift:                               -0.000605     -0.000695     -0.000276


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34845848 eV

  energy  without entropy=      -19.34845848  energy(sigma->0) =      -19.34845848
 d Force = 0.4855566E-05[ 0.307E-05, 0.664E-05]  d Energy = 0.5352750E-05-0.497E-06
 d Force =-0.1185051E-02[-0.119E-02,-0.118E-02]  d Ewald  =-0.1185051E-02-0.478E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.2504: real time      0.2505


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.01128     -0.01142     -0.00148
     -0.01142      0.16116     -0.00541
     -0.00148     -0.00541     -0.03373
  FORCES: max atom, RMS     0.269207    0.176812
  FORCE total and by dimension    0.353623    0.224669
  Stress total and by dimension    0.166015    0.161160
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0005: real time      0.0016
    WAVPRE:  cpu time      0.4208: real time      0.4210
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      2.6504: real time      2.6534


--------------------------------------- Ionic step       76  -------------------------------------------




--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0930
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1880: real time      0.1881
    MIXING:  cpu time      0.1696: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time      0.6176: real time      0.6178

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2018783E-02  (-0.3312192E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3276196 magnetization 

 Broyden mixing:
  rms(total) = 0.88534E-02    rms(broyden)= 0.86003E-02
  rms(prec ) = 0.10290E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98222129
  -Hartree energ DENC   =      -381.90308086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00558351
  PAW double counting   =       615.95241359     -617.57754005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.93928479
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34643964 eV

  energy without entropy =      -19.34643964  energy(sigma->0) =      -19.34643964


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1916: real time      0.1916
    MIXING:  cpu time      0.1712: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      0.6236: real time      0.6237

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6488594E-04  (-0.1879624E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3277166 magnetization 

 Broyden mixing:
  rms(total) = 0.69063E-02    rms(broyden)= 0.68969E-02
  rms(prec ) = 0.80596E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9807
  0.9807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98222129
  -Hartree energ DENC   =      -381.90541157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00573582
  PAW double counting   =       615.95429817     -617.57955216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.93691398
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34637475 eV

  energy without entropy =      -19.34637475  energy(sigma->0) =      -19.34637475


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0367: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1866: real time      0.1866
    MIXING:  cpu time      0.1736: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      0.6204: real time      0.6206

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7837605E-04  (-0.1481782E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3276898 magnetization 

 Broyden mixing:
  rms(total) = 0.30274E-02    rms(broyden)= 0.30269E-02
  rms(prec ) = 0.37089E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5643
  0.9453  2.1833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98222129
  -Hartree energ DENC   =      -381.91472946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00621671
  PAW double counting   =       615.99233941     -617.61783024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92776177
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34629638 eV

  energy without entropy =      -19.34629638  energy(sigma->0) =      -19.34629638


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0937
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1880: real time      0.1881
    MIXING:  cpu time      0.1727: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      0.6332: real time      0.6335

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2751694E-04  (-0.1314405E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3276843 magnetization 

 Broyden mixing:
  rms(total) = 0.95354E-03    rms(broyden)= 0.95353E-03
  rms(prec ) = 0.13118E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6329
  0.9864  1.9562  1.9562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98222129
  -Hartree energ DENC   =      -381.91752145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00637193
  PAW double counting   =       616.03599057     -617.66162954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92494934
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34626886 eV

  energy without entropy =      -19.34626886  energy(sigma->0) =      -19.34626886


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1875: real time      0.1877
    MIXING:  cpu time      0.1741: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time      0.6338: real time      0.6340

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1022271E-05  (-0.2045114E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3276986 magnetization 

 Broyden mixing:
  rms(total) = 0.43195E-03    rms(broyden)= 0.43146E-03
  rms(prec ) = 0.76990E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6226
  2.7428  0.8334  1.2364  1.6778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98222129
  -Hartree energ DENC   =      -381.91416889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00621409
  PAW double counting   =       616.06397471     -617.68958622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92817050
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34626784 eV

  energy without entropy =      -19.34626784  energy(sigma->0) =      -19.34626784


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1918: real time      0.1919
    MIXING:  cpu time      0.1760: real time      0.1760
    --------------------------------------------
      LOOP:  cpu time      0.6408: real time      0.6410

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1343425E-05  (-0.2845366E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3276932 magnetization 

 Broyden mixing:
  rms(total) = 0.27268E-03    rms(broyden)= 0.27267E-03
  rms(prec ) = 0.48369E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5603
  2.5897  2.0921  0.9227  1.0984  1.0984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98222129
  -Hartree energ DENC   =      -381.91630963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00633384
  PAW double counting   =       616.07367811     -617.69932527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92611251
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34626649 eV

  energy without entropy =      -19.34626649  energy(sigma->0) =      -19.34626649


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0938
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1890: real time      0.1890
    MIXING:  cpu time      0.1771: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time      0.6266: real time      0.6269

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1475476E-04  (-0.9615561E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3276902 magnetization 

 Broyden mixing:
  rms(total) = 0.17811E-03    rms(broyden)= 0.17811E-03
  rms(prec ) = 0.35915E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9955
  4.6625  2.5314  1.6500  0.8428  1.1431  1.1431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98222129
  -Hartree energ DENC   =      -381.91685272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00634794
  PAW double counting   =       616.05923968     -617.68487908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92560604
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34628125 eV

  energy without entropy =      -19.34628125  energy(sigma->0) =      -19.34628125


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1920: real time      0.1921
    MIXING:  cpu time      0.1787: real time      0.1787
    --------------------------------------------
      LOOP:  cpu time      0.6314: real time      0.6317

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2541084E-04  (-0.6112582E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3276867 magnetization 

 Broyden mixing:
  rms(total) = 0.10321E-03    rms(broyden)= 0.10318E-03
  rms(prec ) = 0.15861E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0514
  5.2997  2.7327  1.9175  1.2833  1.2833  1.0327  0.8107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98222129
  -Hartree energ DENC   =      -381.91763495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00636524
  PAW double counting   =       616.03768164     -617.66331762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92486994
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34630666 eV

  energy without entropy =      -19.34630666  energy(sigma->0) =      -19.34630666


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1937: real time      0.1938
    MIXING:  cpu time      0.1802: real time      0.1803
    --------------------------------------------
      LOOP:  cpu time      0.6347: real time      0.6350

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1584633E-04  (-0.2644404E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3276862 magnetization 

 Broyden mixing:
  rms(total) = 0.69186E-04    rms(broyden)= 0.69169E-04
  rms(prec ) = 0.92792E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2660
  6.4244  3.3530  2.6814  1.6332  1.2012  0.7935  1.0673  0.9738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98222129
  -Hartree energ DENC   =      -381.91727204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00633528
  PAW double counting   =       616.04074720     -617.66638166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92522025
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34632251 eV

  energy without entropy =      -19.34632251  energy(sigma->0) =      -19.34632251


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1922: real time      0.1922
    MIXING:  cpu time      0.1824: real time      0.1824
    --------------------------------------------
      LOOP:  cpu time      0.6482: real time      0.6483

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6553502E-05  (-0.6860422E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3276878 magnetization 

 Broyden mixing:
  rms(total) = 0.46439E-04    rms(broyden)= 0.46438E-04
  rms(prec ) = 0.58473E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3161
  7.4559  3.4979  2.4188  1.8900  1.3748  1.3748  1.0118  1.0118  0.8089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98222129
  -Hartree energ DENC   =      -381.91665053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00630197
  PAW double counting   =       616.04920435     -617.67484101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92581280
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34632906 eV

  energy without entropy =      -19.34632906  energy(sigma->0) =      -19.34632906


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1301: real time      0.1302
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1934: real time      0.1934
    MIXING:  cpu time      0.1850: real time      0.1851
    --------------------------------------------
      LOOP:  cpu time      0.6507: real time      0.6509

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2272458E-05  (-0.8964994E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3276880 magnetization 

 Broyden mixing:
  rms(total) = 0.15611E-04    rms(broyden)= 0.15609E-04
  rms(prec ) = 0.26434E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5130
  8.5615  4.2411  3.0380  2.5525  1.6112  1.2389  0.8065  1.0394  1.0394  1.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98222129
  -Hartree energ DENC   =      -381.91657473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00629747
  PAW double counting   =       616.04639034     -617.67202644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92588694
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34633133 eV

  energy without entropy =      -19.34633133  energy(sigma->0) =      -19.34633133


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1886: real time      0.1887
    MIXING:  cpu time      0.1866: real time      0.1866
    --------------------------------------------
      LOOP:  cpu time      0.6477: real time      0.6480

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1463595E-05  (-0.8510701E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3276874 magnetization 

 Broyden mixing:
  rms(total) = 0.13014E-04    rms(broyden)= 0.13013E-04
  rms(prec ) = 0.16491E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4014
  8.6192  4.3429  2.9825  2.4495  1.5086  1.5086  1.2446  1.0347  1.0347  0.8034
  0.8860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.98222129
  -Hartree energ DENC   =      -381.91663203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00630186
  PAW double counting   =       616.04688760     -617.67252670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92583249
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34633280 eV

  energy without entropy =      -19.34633280  energy(sigma->0) =      -19.34633280


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2730: real time      0.2731

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4242762E-06  (-0.8040200E-09)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3276874 magnetization 

 Free energy of the ion-electron system (eV)
  