 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.13  05:17:38
 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 = 7
   SDR = 0.001
   SLTOL = 0.01
   SNL = 10
   MAXMOVE = 0.02
   TIMESTEP = 0.02

 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 FIRE optimizer
 OPT: FIRE, Init
 OPT: FIRE, MAXMOVE       0.02000
 OPT: FIRE, TIMESTEP      0.02000
 OPT: FIRE, FTIMEMAX      1.00000
 OPT: FIRE, FTIMEINC      1.10000
 OPT: FIRE, FTIMEDEC      0.50000
 OPT: FIRE, FALPHADEC     0.99000
 OPT: FIRE, FALPHA        0.10000
 OPT: FIRE, FNMIN         5
 
 CHAIN: Read ICHAIN             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  0.564  0.500-   4 1.00
   2  0.572  0.439  0.500-   4 1.00
   3  0.428  0.439  0.500-   4 1.00
   4  0.500  0.480  0.497-   1 1.00   2 1.00   3 1.00
 

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)
     0.499999999  0.564050651  0.499860313
     0.572432859  0.438603329  0.499860516
     0.427567129  0.438603323  0.499860517
     0.500000013  0.480431780  0.497085320

  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  0.56405065  0.49986031
   0.57243286  0.43860333  0.49986052
   0.42756713  0.43860332  0.49986052
   0.50000001  0.48043178  0.49708532
 
 position of ions in cartesian coordinates  (Angst):
   5.99999999  6.76860781  5.99832376
   6.86919430  5.26323995  5.99832619
   5.13080555  5.26323988  5.99832620
   6.00000015  5.76518137  5.96502384
 


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


 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          6127 (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      0.0023: real time      0.0023


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




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


    POTLOK:  cpu time      0.1703: real time      0.1703
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.2939: real time      0.2940
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.5959: real time      0.5961

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.4997693E+02  (-0.1902177E+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  =       131.42524900
  -Hartree energ DENC   =      -340.34611672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.59769954
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -68.61552777
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        49.97693428 eV

  energy without entropy =       49.97693428  energy(sigma->0) =       49.97693428


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




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


     EDDAV:  cpu time      0.0502: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0503: real time      0.0505

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5608249E+02  (-0.5608249E+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  =       131.42524900
  -Hartree energ DENC   =      -340.34611672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.59769954
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.69801370
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.10555165 eV

  energy without entropy =       -6.10555165  energy(sigma->0) =       -6.10555165


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




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


     EDDAV:  cpu time      0.0375: real time      0.0376
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0376: real time      0.0376

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1556828E+02  (-0.1556828E+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  =       131.42524900
  -Hartree energ DENC   =      -340.34611672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.59769954
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -140.26629645
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.67383441 eV

  energy without entropy =      -21.67383441  energy(sigma->0) =      -21.67383441


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




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


     EDDAV:  cpu time      0.0379: real time      0.0380
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0380: real time      0.0381

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1021132E+01  (-0.1021132E+01)
 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  =       131.42524900
  -Hartree energ DENC   =      -340.34611672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.59769954
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -141.28742826
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.69496621 eV

  energy without entropy =      -22.69496621  energy(sigma->0) =      -22.69496621


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




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


     EDDAV:  cpu time      0.0640: real time      0.0641
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2982: real time      0.2982
    MIXING:  cpu time      0.1705: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.5329: real time      0.5330

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1499234E-01  (-0.1499234E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.4304655 magnetization 

 Broyden mixing:
  rms(total) = 0.94775E+00    rms(broyden)= 0.94722E+00
  rms(prec ) = 0.12102E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42524900
  -Hartree energ DENC   =      -340.34611672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.59769954
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -141.30242059
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.70995855 eV

  energy without entropy =      -22.70995855  energy(sigma->0) =      -22.70995855


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




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


    POTLOK:  cpu time      0.1011: real time      0.1012
    SETDIJ:  cpu time      0.1340: real time      0.1340
     EDDAV:  cpu time      0.0494: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2055: real time      0.2055
    MIXING:  cpu time      0.1682: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      0.6582: real time      0.6584

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3047453E+01  (-0.1303568E+01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3414017 magnetization 

 Broyden mixing:
  rms(total) = 0.42856E+00    rms(broyden)= 0.42848E+00
  rms(prec ) = 0.48308E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9766
  0.9766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42524900
  -Hartree energ DENC   =      -365.72946290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.04503389
  PAW double counting   =       355.20499961     -356.70239669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -114.03917621
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.66250563 eV

  energy without entropy =      -19.66250563  energy(sigma->0) =      -19.66250563


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




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


    POTLOK:  cpu time      0.1266: real time      0.1266
    SETDIJ:  cpu time      0.1360: real time      0.1360
     EDDAV:  cpu time      0.0380: real time      0.0380
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2284: real time      0.2285
    MIXING:  cpu time      0.2105: real time      0.2105
    --------------------------------------------
      LOOP:  cpu time      0.7396: real time      0.7398

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2067496E+00  (-0.2718621E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3304065 magnetization 

 Broyden mixing:
  rms(total) = 0.26167E+00    rms(broyden)= 0.26166E+00
  rms(prec ) = 0.29327E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6971
  1.1235  2.2708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42524900
  -Hartree energ DENC   =      -372.16448861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.44689759
  PAW double counting   =       465.53328043     -467.10068081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -107.72926129
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.45575601 eV

  energy without entropy =      -19.45575601  energy(sigma->0) =      -19.45575601


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




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


    POTLOK:  cpu time      0.0998: real time      0.0999
    SETDIJ:  cpu time      0.1323: real time      0.1323
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1995: real time      0.1995
    MIXING:  cpu time      0.1692: real time      0.1692
    --------------------------------------------
      LOOP:  cpu time      0.6507: real time      0.6507

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1200977E+00  (-0.1196399E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3282063 magnetization 

 Broyden mixing:
  rms(total) = 0.24775E-01    rms(broyden)= 0.24756E-01
  rms(prec ) = 0.43921E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5545
  2.2465  1.0937  1.3234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42524900
  -Hartree energ DENC   =      -378.58854211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89437139
  PAW double counting   =       625.94184703     -627.56766948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.57416181
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33565830 eV

  energy without entropy =      -19.33565830  energy(sigma->0) =      -19.33565830


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




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


    POTLOK:  cpu time      0.1270: real time      0.1272
    SETDIJ:  cpu time      0.1321: 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      0.1932: real time      0.1932
    MIXING:  cpu time      0.1706: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time      0.6720: real time      0.6722

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1257622E-02  (-0.4949572E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269496 magnetization 

 Broyden mixing:
  rms(total) = 0.15869E-01    rms(broyden)= 0.15862E-01
  rms(prec ) = 0.28956E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9316
  0.9829  1.0640  2.4945  3.1852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42524900
  -Hartree energ DENC   =      -379.78010678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94672166
  PAW double counting   =       622.57520556     -624.20223133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.43248647
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33440068 eV

  energy without entropy =      -19.33440068  energy(sigma->0) =      -19.33440068


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




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


    POTLOK:  cpu time      0.1324: real time      0.1326
    SETDIJ:  cpu time      0.1322: real time      0.1322
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2100: real time      0.2102
    MIXING:  cpu time      0.1737: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      0.6987: real time      0.6990

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2256624E-04  (-0.3810801E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272363 magnetization 

 Broyden mixing:
  rms(total) = 0.67088E-02    rms(broyden)= 0.67082E-02
  rms(prec ) = 0.13112E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7745
  2.9719  2.2920  1.0585  1.0585  1.4915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42524900
  -Hartree energ DENC   =      -380.90061187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98299207
  PAW double counting   =       610.93580996     -612.55824294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.35282202
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33437811 eV

  energy without entropy =      -19.33437811  energy(sigma->0) =      -19.33437811


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




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


    POTLOK:  cpu time      0.0948: real time      0.0948
    SETDIJ:  cpu time      0.1323: real time      0.1323
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1967: real time      0.1967
    MIXING:  cpu time      0.1835: real time      0.1836
    --------------------------------------------
      LOOP:  cpu time      0.6693: real time      0.6694

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5705868E-02  (-0.2657862E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3263464 magnetization 

 Broyden mixing:
  rms(total) = 0.71715E-02    rms(broyden)= 0.71689E-02
  rms(prec ) = 0.10921E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0834
  4.1838  2.9651  2.3837  1.0947  0.9819  0.8913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42524900
  -Hartree energ DENC   =      -381.42382088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00278033
  PAW double counting   =       618.09107198     -619.71723179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85138029
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34008398 eV

  energy without entropy =      -19.34008398  energy(sigma->0) =      -19.34008398


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




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


    POTLOK:  cpu time      0.1327: real time      0.1328
    SETDIJ:  cpu time      0.1331: real time      0.1331
     EDDAV:  cpu time      0.0371: real time      0.0371
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1923: real time      0.1923
    MIXING:  cpu time      0.1748: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time      0.6700: real time      0.6702

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2859389E-02  (-0.9548186E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268042 magnetization 

 Broyden mixing:
  rms(total) = 0.23265E-02    rms(broyden)= 0.23263E-02
  rms(prec ) = 0.43285E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1805
  4.8666  3.2202  2.4505  1.6651  1.1215  1.0073  0.9322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42524900
  -Hartree energ DENC   =      -381.49349478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99186035
  PAW double counting   =       613.87283756     -615.49624483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.77639835
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34294337 eV

  energy without entropy =      -19.34294337  energy(sigma->0) =      -19.34294337


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




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


    POTLOK:  cpu time      0.1403: real time      0.1404
    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      0.2144: real time      0.2145
    MIXING:  cpu time      0.1784: real time      0.1784
    --------------------------------------------
      LOOP:  cpu time      0.7268: real time      0.7270

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2883624E-02  (-0.6171545E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3266866 magnetization 

 Broyden mixing:
  rms(total) = 0.16583E-02    rms(broyden)= 0.16579E-02
  rms(prec ) = 0.26630E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4232
  6.3012  3.8721  2.8071  2.3629  1.1405  1.0294  1.0294  0.8426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42524900
  -Hartree energ DENC   =      -381.51235169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98815643
  PAW double counting   =       614.02027588     -615.64360688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.75679741
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34582699 eV

  energy without entropy =      -19.34582699  energy(sigma->0) =      -19.34582699


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




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


    POTLOK:  cpu time      0.1409: real time      0.1410
    SETDIJ:  cpu time      0.1329: real time      0.1329
     EDDAV:  cpu time      0.0520: real time      0.0520
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2614: real time      0.2614
    MIXING:  cpu time      0.1812: real time      0.1813
    --------------------------------------------
      LOOP:  cpu time      0.7685: real time      0.7687

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1268807E-02  (-0.2785091E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267429 magnetization 

 Broyden mixing:
  rms(total) = 0.79463E-03    rms(broyden)= 0.79459E-03
  rms(prec ) = 0.13212E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5847
  7.2072  4.3474  2.6954  2.6954  2.3531  1.1033  0.9971  0.9971  0.8659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42524900
  -Hartree energ DENC   =      -381.48162582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98370628
  PAW double counting   =       613.12412841     -614.74694539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78485595
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34709580 eV

  energy without entropy =      -19.34709580  energy(sigma->0) =      -19.34709580


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




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


    POTLOK:  cpu time      0.1356: real time      0.1357
    SETDIJ:  cpu time      0.1343: real time      0.1343
     EDDAV:  cpu time      0.0389: real time      0.0389
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2061: real time      0.2061
    MIXING:  cpu time      0.2051: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time      0.7201: real time      0.7203

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3961254E-03  (-0.4545295E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267761 magnetization 

 Broyden mixing:
  rms(total) = 0.49315E-03    rms(broyden)= 0.49309E-03
  rms(prec ) = 0.72208E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5327
  7.5808  4.5846  3.0866  2.4703  2.3487  1.3252  1.0894  0.9874  0.9874  0.8668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42524900
  -Hartree energ DENC   =      -381.44893665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98160080
  PAW double counting   =       612.82064217     -614.44332618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81596874
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34749193 eV

  energy without entropy =      -19.34749193  energy(sigma->0) =      -19.34749193


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




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


    POTLOK:  cpu time      0.1334: real time      0.1335
    SETDIJ:  cpu time      0.1401: real time      0.1402
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1925: real time      0.1925
    MIXING:  cpu time      0.1850: real time      0.1850
    --------------------------------------------
      LOOP:  cpu time      0.6880: real time      0.6882

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7102231E-04  (-0.6201007E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267821 magnetization 

 Broyden mixing:
  rms(total) = 0.35075E-03    rms(broyden)= 0.35072E-03
  rms(prec ) = 0.48500E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6633
  8.2563  5.2151  3.6536  2.7126  2.4382  2.1114  1.1045  0.9948  0.9716  0.9716
  0.8666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42524900
  -Hartree energ DENC   =      -381.46179570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98216818
  PAW double counting   =       612.86525068     -614.48792863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80375415
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34756295 eV

  energy without entropy =      -19.34756295  energy(sigma->0) =      -19.34756295


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




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


    POTLOK:  cpu time      0.1278: real time      0.1279
    SETDIJ:  cpu time      0.1328: real time      0.1328
     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      0.1941
    MIXING:  cpu time      0.1868: real time      0.1867
    --------------------------------------------
      LOOP:  cpu time      0.6783: real time      0.6785

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6148434E-04  (-0.3505856E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267481 magnetization 

 Broyden mixing:
  rms(total) = 0.12752E-03    rms(broyden)= 0.12732E-03
  rms(prec ) = 0.18131E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6299
  8.5055  5.5184  3.8093  2.8142  2.3919  2.1010  1.5268  1.1073  1.0046  1.0046
  0.8620  0.9132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42524900
  -Hartree energ DENC   =      -381.46954787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98246366
  PAW double counting   =       613.03978583     -614.66258718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79623555
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34762443 eV

  energy without entropy =      -19.34762443  energy(sigma->0) =      -19.34762443


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




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


    POTLOK:  cpu time      0.1298: real time      0.1299
    SETDIJ:  cpu time      0.1328: real time      0.1328
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1966: real time      0.1966
    MIXING:  cpu time      0.1895: real time      0.1895
    --------------------------------------------
      LOOP:  cpu time      0.6977: real time      0.6979

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2128264E-04  (-0.5483983E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267530 magnetization 

 Broyden mixing:
  rms(total) = 0.36350E-04    rms(broyden)= 0.36343E-04
  rms(prec ) = 0.73624E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7280
  9.2788  6.0707  4.2628  3.0905  2.5899  2.3439  1.9738  1.0978  1.0203  0.9822
  0.9822  0.8701  0.9009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42524900
  -Hartree energ DENC   =      -381.46818286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98232705
  PAW double counting   =       613.00931373     -614.63207896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79752135
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34764572 eV

  energy without entropy =      -19.34764572  energy(sigma->0) =      -19.34764572


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




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


    POTLOK:  cpu time      0.1282: real time      0.1283
    SETDIJ:  cpu time      0.1321: real time      0.1321
     EDDAV:  cpu time      0.0371: real time      0.0371
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2060: real time      0.2060
    MIXING:  cpu time      0.1913: real time      0.1913
    --------------------------------------------
      LOOP:  cpu time      0.6946: real time      0.6948

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7755516E-05  (-0.2560918E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267536 magnetization 

 Broyden mixing:
  rms(total) = 0.37177E-04    rms(broyden)= 0.37177E-04
  rms(prec ) = 0.51256E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7226
  9.6075  6.3442  4.5110  3.2978  2.7787  2.3838  1.9925  1.2728  1.1276  0.8632
  1.0303  1.0303  0.9385  0.9385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42524900
  -Hartree energ DENC   =      -381.46819234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98232224
  PAW double counting   =       613.02366580     -614.64643245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79751340
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34765347 eV

  energy without entropy =      -19.34765347  energy(sigma->0) =      -19.34765347


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




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


    POTLOK:  cpu time      0.0961: real time      0.0962
    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      0.1939: real time      0.1940
    MIXING:  cpu time      0.1947: real time      0.1947
    --------------------------------------------
      LOOP:  cpu time      0.6540: real time      0.6542

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2941727E-05  (-0.7050453E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267541 magnetization 

 Broyden mixing:
  rms(total) = 0.19634E-04    rms(broyden)= 0.19633E-04
  rms(prec ) = 0.27536E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7218
  9.7625  6.5234  4.6032  3.5429  2.6477  2.6477  2.3416  1.8509  0.8636  1.0896
  1.0505  1.0080  1.0080  0.9434  0.9434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42524900
  -Hartree energ DENC   =      -381.46769435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98229921
  PAW double counting   =       613.00094345     -614.62370561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79799579
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34765641 eV

  energy without entropy =      -19.34765641  energy(sigma->0) =      -19.34765641


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




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


    POTLOK:  cpu time      0.1278: real time      0.1279
    SETDIJ:  cpu time      0.1345: real time      0.1345
     EDDAV:  cpu time      0.0371: 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      0.1974: real time      0.1974
    --------------------------------------------
      LOOP:  cpu time      0.7262: real time      0.7264

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1327298E-05  (-0.2215428E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267557 magnetization 

 Broyden mixing:
  rms(total) = 0.11128E-04    rms(broyden)= 0.11125E-04
  rms(prec ) = 0.15980E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7544
  9.8284  6.6952  4.8321  3.8942  3.0646  2.4851  2.2836  2.2836  1.6697  1.1231
  1.1231  0.8649  0.9948  0.9948  0.9662  0.9662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42524900
  -Hartree energ DENC   =      -381.46689006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98226761
  PAW double counting   =       612.99851004     -614.62127150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79877051
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34765774 eV

  energy without entropy =      -19.34765774  energy(sigma->0) =      -19.34765774


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




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


    POTLOK:  cpu time      0.1055: real time      0.1056
    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
    --------------------------------------------
      LOOP:  cpu time      0.2740: real time      0.2741

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5525519E-06  (-0.9565149E-09)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267557 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42524900
  -Hartree energ DENC   =      -381.46715030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98228305
  PAW double counting   =       613.00157312     -614.62433790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79852293
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34765829 eV

  energy without entropy =      -19.34765829  energy(sigma->0) =      -19.34765829


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2591       2 -43.2561       3 -43.2561       4 -72.5371
 
 
 
 E-fermi :  -5.0217     XC(G=0):  -0.4034     alpha+bet : -0.0982

 val. band max:       -5.3208022202   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6719206910   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6488815292
 Fermi energy:        -5.0217469085

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6618      2.00000
      2     -11.7094      2.00000
      3     -11.7073      2.00000
      4      -5.3208      2.00000
      5      -0.6719      0.00000
      6       0.4110      0.00000
      7       0.6166      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  -6.942   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
  3.645  -0.683  -0.617  -0.019   0.000
 -0.683   0.150   0.115   0.004  -0.000
 -0.617   0.115   0.104   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      0.2790: real time      0.2790
    FORLOC:  cpu time      0.0278: real time      0.0278
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2893: real time      0.2894
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.2004: real time      0.2004
    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      83.83557    83.87913   -36.28949    -0.00003     0.00062     0.00000
  Hartree   134.84901   134.85058   111.76731    -0.00000    -0.00022    -0.00000
  E(xc)     -30.82631   -30.82623   -31.28559    -0.00000    -0.00000    -0.00000
  Local    -282.61140  -282.63880  -173.17946     0.00002     0.00002     0.00000
  n-local   -23.16092   -23.16302   -25.43931     0.00000    -0.00009    -0.00000
  augment     1.18292     1.18249     2.11306     0.00000     0.00001     0.00000
  Kinetic   116.50086   116.49767   152.14361     0.00000     0.00015     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09667    -0.08457    -0.03626    -0.00001     0.00049     0.00000
  in kB      -0.08963    -0.07841    -0.03362    -0.00001     0.00046     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.110E-04 -.718E+02 -.209E+01   -.117E-04 0.794E+02 0.236E+01   0.146E-05 -.759E+01 -.212E+00   0.107E-06 -.969E-05 -.332E-05
   -.622E+02 0.359E+02 -.209E+01   0.687E+02 -.397E+02 0.236E+01   -.656E+01 0.379E+01 -.212E+00   -.898E-05 0.427E-05 -.337E-05
   0.622E+02 0.359E+02 -.209E+01   -.687E+02 -.397E+02 0.236E+01   0.656E+01 0.379E+01 -.212E+00   0.895E-05 0.413E-05 -.337E-05
   0.202E-04 0.123E-01 0.400E+01   -.358E-04 -.223E-01 -.709E+01   -.433E-05 -.462E-02 0.290E+01   0.126E-05 -.107E-04 -.280E-04
 -----------------------------------------------------------------------------------------------
   0.971E-05 0.100E-01 -.226E+01   -.385E-14 0.643E-14 0.888E-15   -.111E-04 -.105E-01 0.226E+01   0.134E-05 -.120E-04 -.380E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76861      5.99832         0.000001     -0.022904      0.061652
      6.86919      5.26324      5.99833        -0.031235      0.018731      0.061167
      5.13081      5.26324      5.99833         0.031253      0.018741      0.061166
      6.00000      5.76518      5.96502        -0.000019     -0.014568     -0.183985
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000460     -0.000051


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34765829 eV

  energy  without entropy=      -19.34765829  energy(sigma->0) =      -19.34765829
 


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


    POTLOK:  cpu time      0.2543: real time      0.2543


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


 stress matrix after NEB project (eV)
     -0.09667     -0.00001      0.00000
     -0.00001     -0.08457      0.00049
      0.00000      0.00049     -0.03626
  FORCES: max atom, RMS     0.184560    0.110142
  FORCE total and by dimension    0.220284    0.183985
  Stress total and by dimension    0.133461    0.096665
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0007: real time      0.0022
    WAVPRE:  cpu time      0.4526: real time      0.4528
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time     14.5201: real time     14.5265


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




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


    POTLOK:  cpu time      0.1294: real time      0.1295
    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      0.1889: real time      0.1889
    MIXING:  cpu time      0.1661: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time      0.6538: real time      0.6539

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2169128E-03  (-0.3329412E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267243 magnetization 

 Broyden mixing:
  rms(total) = 0.89304E-03    rms(broyden)= 0.86688E-03
  rms(prec ) = 0.10261E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.41692440
  -Hartree energ DENC   =      -381.46357113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98211590
  PAW double counting   =       613.00384116     -614.62660526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79382739
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34787465 eV

  energy without entropy =      -19.34787465  energy(sigma->0) =      -19.34787465


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




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


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.1315: real time      0.1316
     EDDAV:  cpu time      0.0380: real time      0.0380
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1965: real time      0.1965
    MIXING:  cpu time      0.1681: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      0.6615: real time      0.6619

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2921305E-06  (-0.2755616E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267244 magnetization 

 Broyden mixing:
  rms(total) = 0.72116E-03    rms(broyden)= 0.72033E-03
  rms(prec ) = 0.84283E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  0.7934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.41692440
  -Hartree energ DENC   =      -381.46063666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98195575
  PAW double counting   =       612.99411061     -614.61683503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79664110
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34787436 eV

  energy without entropy =      -19.34787436  energy(sigma->0) =      -19.34787436


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




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


    POTLOK:  cpu time      0.1281: real time      0.1282
    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
    --------------------------------------------
      LOOP:  cpu time      0.3082: real time      0.3083

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7186796E-06  (-0.1135316E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267244 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.41692440
  -Hartree energ DENC   =      -381.46028450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98193603
  PAW double counting   =       612.98061735     -614.60332160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79699301
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34787364 eV

  energy without entropy =      -19.34787364  energy(sigma->0) =      -19.34787364


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2586       2 -43.2556       3 -43.2556       4 -72.5373
 
 
 
 E-fermi :  -5.0216     XC(G=0):  -0.4018     alpha+bet : -0.0982

 val. band max:       -5.3212234635   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6712425705   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6499808930
 Fermi energy:        -5.0215847052

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6617      2.00000
      2     -11.7089      2.00000
      3     -11.7067      2.00000
      4      -5.3212      2.00000
      5      -0.6712      0.00000
      6       0.4120      0.00000
      7       0.6169      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  -4.073   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  -0.020   0.000
 -0.683   0.150   0.115   0.004  -0.000
 -0.617   0.115   0.104   0.002  -0.000
 -0.020   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      0.2299: real time      0.2300
    FORLOC:  cpu time      0.0263: real time      0.0264
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2889: real time      0.2890
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1686: real time      0.1686
    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      83.82306    83.86661   -36.27278    -0.00003     0.00065     0.00000
  Hartree   134.84534   134.84692   111.76816    -0.00000    -0.00022    -0.00000
  E(xc)     -30.82599   -30.82591   -31.28516    -0.00000    -0.00000    -0.00000
  Local    -282.59920  -282.62659  -173.19175     0.00002     0.00001     0.00000
  n-local   -23.15931   -23.16141   -25.43772     0.00000    -0.00009    -0.00000
  augment     1.18292     1.18249     2.11281     0.00000     0.00002     0.00000
  Kinetic   116.50084   116.49765   152.13692     0.00000     0.00016     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09872    -0.08663    -0.03591    -0.00001     0.00051     0.00000
  in kB      -0.09154    -0.08033    -0.03329    -0.00001     0.00048     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.110E-04 -.718E+02 -.216E+01   -.117E-04 0.793E+02 0.245E+01   0.148E-05 -.758E+01 -.220E+00   0.984E-08 -.170E-04 0.203E-02
   -.622E+02 0.359E+02 -.216E+01   0.687E+02 -.397E+02 0.244E+01   -.656E+01 0.379E+01 -.219E+00   -.146E-04 0.843E-05 0.203E-02
   0.622E+02 0.359E+02 -.216E+01   -.687E+02 -.397E+02 0.244E+01   0.656E+01 0.379E+01 -.219E+00   0.144E-04 0.835E-05 0.203E-02
   0.207E-04 0.123E-01 0.412E+01   -.357E-04 -.223E-01 -.733E+01   -.429E-05 -.462E-02 0.300E+01   0.767E-06 -.297E-05 0.221E-01
 -----------------------------------------------------------------------------------------------
   0.103E-04 0.100E-01 -.237E+01   0.758E-14 0.576E-14 0.888E-15   -.111E-04 -.105E-01 0.234E+01   0.650E-06 -.317E-05 0.282E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76861      5.99861         0.000001     -0.024377      0.063993
      6.86919      5.26324      5.99861        -0.032507      0.019465      0.063493
      5.13081      5.26324      5.99861         0.032525      0.019474      0.063492
      6.00000      5.76518      5.96416        -0.000019     -0.014562     -0.190978
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000455     -0.000279


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34787364 eV

  energy  without entropy=      -19.34787364  energy(sigma->0) =      -19.34787364
 d Force = 0.2164849E-03[ 0.221E-03, 0.212E-03]  d Energy = 0.2153495E-03 0.114E-05
 d Force = 0.8324587E-02[ 0.847E-02, 0.818E-02]  d Ewald  = 0.8324595E-02-0.826E-08
 


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


    POTLOK:  cpu time      0.2516: real time      0.2517


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


 stress matrix after NEB project (eV)
     -0.09872     -0.00001      0.00000
     -0.00001     -0.08663      0.00051
      0.00000      0.00051     -0.03591
  FORCES: max atom, RMS     0.191533    0.114356
  FORCE total and by dimension    0.228713    0.190978
  Stress total and by dimension    0.136168    0.098724
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0012
    WAVPRE:  cpu time      0.4573: real time      0.4575
    FEWALD:  cpu time      0.0021: real time      0.0020
    ORTHCH:  cpu time      0.0105: real time      0.0105
     LOOP+:  cpu time      3.4092: real time      3.4118


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




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


    POTLOK:  cpu time      0.1282: real time      0.1283
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0372: real time      0.0372
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2075: real time      0.2076
    MIXING:  cpu time      0.1665: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time      0.6711: real time      0.6713

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1794405E-03  (-0.3973068E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3270662 magnetization 

 Broyden mixing:
  rms(total) = 0.17175E-02    rms(broyden)= 0.17036E-02
  rms(prec ) = 0.20363E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.56273415
  -Hartree energ DENC   =      -381.53769382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98588213
  PAW double counting   =       612.95735094     -614.58002969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86918630
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34769492 eV

  energy without entropy =      -19.34769492  energy(sigma->0) =      -19.34769492


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




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


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1315: 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      0.1970: real time      0.1970
    MIXING:  cpu time      0.1681: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time      0.6390: real time      0.6393

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.4847177E-05  (-0.5320233E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3270005 magnetization 

 Broyden mixing:
  rms(total) = 0.10090E-02    rms(broyden)= 0.10083E-02
  rms(prec ) = 0.11464E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1932
  1.1932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.56273415
  -Hartree energ DENC   =      -381.56815994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98762555
  PAW double counting   =       613.21924335     -614.84235891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84002194
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34769007 eV

  energy without entropy =      -19.34769007  energy(sigma->0) =      -19.34769007


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




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


    POTLOK:  cpu time      0.1279: real time      0.1280
    SETDIJ:  cpu time      0.1313: real time      0.1314
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3083: real time      0.3085

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2660622E-06  (-0.6280440E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3270005 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.56273415
  -Hartree energ DENC   =      -381.57917676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98826277
  PAW double counting   =       613.47053330     -615.09386111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82942983
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34768981 eV

  energy without entropy =      -19.34768981  energy(sigma->0) =      -19.34768981


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2653       2 -43.2623       3 -43.2623       4 -72.5360
 
 
 
 E-fermi :  -5.0238     XC(G=0):  -0.4030     alpha+bet : -0.0982

 val. band max:       -5.3213723372   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6702420681   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6511302691
 Fermi energy:        -5.0237507335

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6675      2.00000
      2     -11.7140      2.00000
      3     -11.7118      2.00000
      4      -5.3214      2.00000
      5      -0.6702      0.00000
      6       0.4112      0.00000
      7       0.6164      0.00000
      8       0.6195      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  -0.301   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
  3.647  -0.683  -0.618  -0.019   0.000
 -0.683   0.150   0.115   0.004  -0.000
 -0.618   0.115   0.105   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      0.2881: real time      0.2883
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2887: real time      0.2887
    FORCOR:  cpu time      0.1173: real time      0.1174
    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      83.90345    83.94809   -36.28884    -0.00003     0.00112     0.00000
  Hartree   134.88305   134.88470   111.80555    -0.00000    -0.00013    -0.00000
  E(xc)     -30.83271   -30.83263   -31.29181    -0.00000    -0.00000     0.00000
  Local    -282.68989  -282.71802  -173.23075     0.00002    -0.00042    -0.00000
  n-local   -23.17859   -23.18073   -25.45099     0.00000    -0.00008    -0.00000
  augment     1.18294     1.18251     2.11366     0.00000     0.00001    -0.00000
  Kinetic   116.53926   116.53596   152.17404     0.00000     0.00001     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05889    -0.04651    -0.03554    -0.00001     0.00050     0.00000
  in kB      -0.05460    -0.04312    -0.03295    -0.00001     0.00047     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.122E-04 -.718E+02 -.209E+01   -.128E-04 0.795E+02 0.237E+01   0.164E-05 -.760E+01 -.213E+00   -.135E-07 -.395E-03 -.116E-02
   -.622E+02 0.359E+02 -.209E+01   0.688E+02 -.397E+02 0.237E+01   -.657E+01 0.380E+01 -.212E+00   -.348E-03 0.196E-03 -.116E-02
   0.622E+02 0.359E+02 -.209E+01   -.688E+02 -.397E+02 0.237E+01   0.657E+01 0.380E+01 -.212E+00   0.348E-03 0.196E-03 -.116E-02
   0.229E-04 0.126E-01 0.402E+01   -.380E-04 -.229E-01 -.710E+01   -.451E-05 -.470E-02 0.290E+01   -.234E-06 -.640E-04 -.130E-01
 -----------------------------------------------------------------------------------------------
   0.120E-04 0.103E-01 -.225E+01   -.112E-13 0.131E-13 0.888E-15   -.118E-04 -.107E-01 0.226E+01   -.244E-06 -.663E-04 -.165E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76803      5.99833         0.000001      0.004480      0.062383
      6.86869      5.26353      5.99832        -0.007794      0.005213      0.061891
      5.13131      5.26353      5.99832         0.007813      0.005223      0.061890
      6.00000      5.76518      5.96502        -0.000020     -0.014917     -0.186164
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000470     -0.000742


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34768981 eV

  energy  without entropy=      -19.34768981  energy(sigma->0) =      -19.34768981
 d Force =-0.1847708E-03[-0.207E-03,-0.163E-03]  d Energy =-0.1838350E-03-0.936E-06
 d Force =-0.1458096E+00[-0.146E+00,-0.146E+00]  d Ewald  =-0.1458097E+00 0.992E-07
 


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


    POTLOK:  cpu time      0.3005: real time      0.3007


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


 stress matrix after NEB project (eV)
     -0.05889     -0.00001      0.00000
     -0.00001     -0.04651      0.00050
      0.00000      0.00050     -0.03554
  FORCES: max atom, RMS     0.186761    0.107968
  FORCE total and by dimension    0.215936    0.186164
  Stress total and by dimension    0.083031    0.058886
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0006: real time      0.0014
    WAVPRE:  cpu time      0.4317: real time      0.4317
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0104
     LOOP+:  cpu time      3.4852: real time      3.4883


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




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


    POTLOK:  cpu time      0.1082: real time      0.1083
    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      0.1934: real time      0.1935
    MIXING:  cpu time      0.1665: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time      0.6365: real time      0.6367

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6794205E-04  (-0.2527361E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3266382 magnetization 

 Broyden mixing:
  rms(total) = 0.18205E-02    rms(broyden)= 0.18191E-02
  rms(prec ) = 0.20721E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42583969
  -Hartree energ DENC   =      -381.50220600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98433127
  PAW double counting   =       613.59713108     -615.22047344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.76549242
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34762213 eV

  energy without entropy =      -19.34762213  energy(sigma->0) =      -19.34762213


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




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


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.1321: real time      0.1322
     EDDAV:  cpu time      0.0617: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1963: real time      0.1963
    MIXING:  cpu time      0.1674: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      0.6509: real time      0.6511

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2089256E-05  (-0.5442093E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267208 magnetization 

 Broyden mixing:
  rms(total) = 0.97996E-03    rms(broyden)= 0.97967E-03
  rms(prec ) = 0.11148E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2013
  1.2013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42583969
  -Hartree energ DENC   =      -381.47683607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98288598
  PAW double counting   =       613.25118947     -614.87413301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78981379
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34762004 eV

  energy without entropy =      -19.34762004  energy(sigma->0) =      -19.34762004


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




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


    POTLOK:  cpu time      0.0935: real time      0.0937
    SETDIJ:  cpu time      0.1313: 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      0.1898: real time      0.1898
    MIXING:  cpu time      0.1686: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time      0.6452: real time      0.6461

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1232151E-05  (-0.5431325E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267689 magnetization 

 Broyden mixing:
  rms(total) = 0.41662E-03    rms(broyden)= 0.41649E-03
  rms(prec ) = 0.45922E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4062
  1.2110  1.6013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42583969
  -Hartree energ DENC   =      -381.46598671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98225172
  PAW double counting   =       613.11847190     -614.74126366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80017943
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34761881 eV

  energy without entropy =      -19.34761881  energy(sigma->0) =      -19.34761881


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




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


    POTLOK:  cpu time      0.0932: 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
    --------------------------------------------
      LOOP:  cpu time      0.2736: real time      0.2737

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1475734E-06  (-0.8161906E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267689 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42583969
  -Hartree energ DENC   =      -381.46816783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98235022
  PAW double counting   =       613.07058937     -614.69339434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79808375
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34761896 eV

  energy without entropy =      -19.34761896  energy(sigma->0) =      -19.34761896


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2477       2 -43.2616       3 -43.2617       4 -72.5370
 
 
 
 E-fermi :  -5.0207     XC(G=0):  -0.4000     alpha+bet : -0.0982

 val. band max:       -5.3207690125   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6701143566   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6506546559
 Fermi energy:        -5.0206904804

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6617      2.00000
      2     -11.7133      2.00000
      3     -11.7033      2.00000
      4      -5.3208      2.00000
      5      -0.6701      0.00000
      6       0.4114      0.00000
      7       0.6170      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  -4.073   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
  3.641  -0.683  -0.615  -0.019  -0.000
 -0.683   0.150   0.115   0.004   0.000
 -0.615   0.115   0.104   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      0.2287: real time      0.2288
    FORLOC:  cpu time      0.0261: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2892: real time      0.2893
    FORCOR:  cpu time      0.1174: real time      0.1174
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1696: real time      0.1696
    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      83.95431    83.76224   -36.29074     0.00031     0.05691     0.00009
  Hartree   134.85488   134.84468   111.76716     0.00001     0.01183     0.00002
  E(xc)     -30.82618   -30.82654   -31.28569     0.00000     0.00026     0.00000
  Local    -282.68883  -282.56228  -173.17871    -0.00020    -0.05341    -0.00009
  n-local   -23.16562   -23.15835   -25.43933    -0.00001     0.00141     0.00000
  augment     1.18230     1.18310     2.11304    -0.00000    -0.00044    -0.00000
  Kinetic   116.49114   116.50709   152.14364    -0.00002    -0.01859    -0.00003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06440    -0.11647    -0.03703     0.00009    -0.00202    -0.00001
  in kB      -0.05971    -0.10799    -0.03434     0.00009    -0.00187    -0.00001
  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
 -----------------------------------------------------------------------------------------------
   -.985E-04 -.717E+02 -.212E+01   0.104E-03 0.792E+02 0.239E+01   -.132E-04 -.756E+01 -.214E+00   0.257E-06 -.273E-03 -.203E-03
   -.622E+02 0.359E+02 -.207E+01   0.688E+02 -.397E+02 0.234E+01   -.658E+01 0.379E+01 -.210E+00   -.528E-04 0.132E-03 -.147E-03
   0.622E+02 0.359E+02 -.207E+01   -.688E+02 -.397E+02 0.234E+01   0.658E+01 0.379E+01 -.210E+00   0.521E-04 0.131E-03 -.147E-03
   -.284E-03 -.836E-01 0.399E+01   0.448E-03 0.132E+00 -.707E+01   0.382E-04 0.971E-02 0.289E+01   0.644E-05 0.224E-02 -.109E-02
 -----------------------------------------------------------------------------------------------
   -.126E-03 -.349E-01 -.226E+01   0.224E-14 0.369E-14 0.888E-15   0.121E-03 0.327E-01 0.226E+01   0.601E-05 0.223E-02 -.159E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76901      5.99882        -0.000008     -0.069188      0.059624
      6.86902      5.26334      5.99805        -0.012498      0.004649      0.061884
      5.13098      5.26334      5.99804         0.012298      0.004543      0.061893
      6.00000      5.76459      5.96509         0.000208      0.059995     -0.183401
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000097     -0.000033


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34761896 eV

  energy  without entropy=      -19.34761896  energy(sigma->0) =      -19.34761896
 d Force =-0.7072207E-04[-0.131E-03,-0.104E-04]  d Energy =-0.7084982E-04 0.128E-06
 d Force = 0.1368946E+00[ 0.137E+00, 0.137E+00]  d Ewald  = 0.1368945E+00 0.128E-06
 


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


    POTLOK:  cpu time      0.2897: real time      0.2897


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


 stress matrix after NEB project (eV)
     -0.06440      0.00009     -0.00001
      0.00009     -0.11647     -0.00202
     -0.00001     -0.00202     -0.03703
  FORCES: max atom, RMS     0.192964    0.115745
  FORCE total and by dimension    0.231489    0.183401
  Stress total and by dimension    0.138174    0.116470
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0007: real time      0.0019
    WAVPRE:  cpu time      0.4421: real time      0.4423
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time      4.0225: real time      4.0265


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




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


    POTLOK:  cpu time      0.1277: real time      0.1278
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1944: real time      0.1945
    MIXING:  cpu time      0.1662: real time      0.1663
    --------------------------------------------
      LOOP:  cpu time      0.6688: real time      0.6691

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2066233E-04  (-0.2209695E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267747 magnetization 

 Broyden mixing:
  rms(total) = 0.12932E-02    rms(broyden)= 0.12915E-02
  rms(prec ) = 0.14397E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42789541
  -Hartree energ DENC   =      -381.46819004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98233551
  PAW double counting   =       613.01239334     -614.63516328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80015809
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34763947 eV

  energy without entropy =      -19.34763947  energy(sigma->0) =      -19.34763947


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




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


    POTLOK:  cpu time      0.1304: real time      0.1305
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1998: real time      0.1998
    MIXING:  cpu time      0.1813: real time      0.1815
    --------------------------------------------
      LOOP:  cpu time      0.6920: real time      0.6923

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1260874E-05  (-0.4470929E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267664 magnetization 

 Broyden mixing:
  rms(total) = 0.88480E-03    rms(broyden)= 0.88457E-03
  rms(prec ) = 0.99671E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9164
  0.9164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42789541
  -Hartree energ DENC   =      -381.46821293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98233265
  PAW double counting   =       613.12398817     -614.74678812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80010359
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34764073 eV

  energy without entropy =      -19.34764073  energy(sigma->0) =      -19.34764073


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




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


    POTLOK:  cpu time      0.1428: real time      0.1429
    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
    --------------------------------------------
      LOOP:  cpu time      0.3362: real time      0.3362

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9614992E-06  (-0.1640487E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267664 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42789541
  -Hartree energ DENC   =      -381.46906897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98238394
  PAW double counting   =       613.09557832     -614.71837925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79929690
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34763977 eV

  energy without entropy =      -19.34763977  energy(sigma->0) =      -19.34763977


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2613       2 -43.2552       3 -43.2552       4 -72.5372
 
 
 
 E-fermi :  -5.0216     XC(G=0):  -0.4008     alpha+bet : -0.0982

 val. band max:       -5.3208159263   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6706450492   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6501708771
 Fermi energy:        -5.0215690159

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6619      2.00000
      2     -11.7102      2.00000
      3     -11.7067      2.00000
      4      -5.3208      2.00000
      5      -0.6706      0.00000
      6       0.4117      0.00000
      7       0.6168      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  -6.942   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
  3.645  -0.683  -0.617  -0.019   0.000
 -0.683   0.150   0.115   0.004  -0.000
 -0.617   0.115   0.104   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      0.2683: real time      0.2684
    FORLOC:  cpu time      0.0262: real time      0.0263
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2890: real time      0.2890
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1696: real time      0.1696
    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      83.83288    83.88587   -36.29089    -0.00005     0.00073     0.00000
  Hartree   134.84903   134.85218   111.76777    -0.00000    -0.00029    -0.00000
  E(xc)     -30.82637   -30.82637   -31.28570     0.00000    -0.00007    -0.00000
  Local    -282.60888  -282.64572  -173.17928     0.00003     0.00000    -0.00000
  n-local   -23.16121   -23.16353   -25.43966     0.00000    -0.00012    -0.00000
  augment     1.18304     1.18240     2.11311     0.00000     0.00002    -0.00000
  Kinetic   116.50341   116.49617   152.14464     0.00001     0.00025     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09448    -0.08540    -0.03642    -0.00001     0.00052     0.00000
  in kB      -0.08760    -0.07918    -0.03376    -0.00001     0.00048     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.214E-04 -.718E+02 -.208E+01   -.179E-04 0.794E+02 0.236E+01   0.321E-05 -.759E+01 -.211E+00   -.347E-05 0.771E-03 0.100E-03
   -.622E+02 0.359E+02 -.208E+01   0.687E+02 -.397E+02 0.235E+01   -.656E+01 0.379E+01 -.211E+00   -.780E-03 -.521E-03 -.157E-03
   0.622E+02 0.359E+02 -.208E+01   -.687E+02 -.397E+02 0.235E+01   0.656E+01 0.379E+01 -.211E+00   0.782E-03 -.517E-03 -.157E-03
   0.802E-04 0.325E-01 0.399E+01   -.555E-04 -.280E-01 -.707E+01   0.275E-05 -.232E-02 0.289E+01   -.517E-04 -.177E-01 -.408E-03
 -----------------------------------------------------------------------------------------------
   0.645E-04 0.280E-01 -.226E+01   0.176E-13 0.375E-14 -.888E-15   -.898E-05 -.987E-02 0.226E+01   -.534E-04 -.180E-01 -.623E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76858      5.99830         0.000003     -0.022004      0.061735
      6.86919      5.26324      5.99830        -0.030819      0.018786      0.060857
      5.13081      5.26324      5.99830         0.030841      0.018797      0.060856
      6.00000      5.76521      5.96510        -0.000025     -0.015579     -0.183448
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000198     -0.000093


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34763977 eV

  energy  without entropy=      -19.34763977  energy(sigma->0) =      -19.34763977
 d Force = 0.2189804E-04[-0.168E-04, 0.606E-04]  d Energy = 0.2081413E-04 0.108E-05
 d Force =-0.2055758E-02[-0.214E-02,-0.197E-02]  d Ewald  =-0.2055721E-02-0.369E-07
 


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


    POTLOK:  cpu time      0.2521: real time      0.2523


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


 stress matrix after NEB project (eV)
     -0.09448     -0.00001      0.00000
     -0.00001     -0.08540      0.00052
      0.00000      0.00052     -0.03642
  FORCES: max atom, RMS     0.184108    0.109779
  FORCE total and by dimension    0.219557    0.183448
  Stress total and by dimension    0.132466    0.094483
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0013
    WAVPRE:  cpu time      0.4521: real time      0.4523
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0105: real time      0.0105
     LOOP+:  cpu time      3.5174: real time      3.5202


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




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


    POTLOK:  cpu time      0.1442: real time      0.1443
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0371: real time      0.0371
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1917: real time      0.1918
    MIXING:  cpu time      0.1665: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time      0.6714: real time      0.6716

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2175382E-03  (-0.3324234E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267447 magnetization 

 Broyden mixing:
  rms(total) = 0.88513E-03    rms(broyden)= 0.85897E-03
  rms(prec ) = 0.10165E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42592970
  -Hartree energ DENC   =      -381.46881798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98239066
  PAW double counting   =       613.04430396     -614.66709226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79782002
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34785827 eV

  energy without entropy =      -19.34785827  energy(sigma->0) =      -19.34785827


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




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


    POTLOK:  cpu time      0.1277: real time      0.1277
    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      0.1915: real time      0.1915
    MIXING:  cpu time      0.1671: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time      0.6671: real time      0.6673

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2323299E-06  (-0.2618769E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267418 magnetization 

 Broyden mixing:
  rms(total) = 0.71393E-03    rms(broyden)= 0.71310E-03
  rms(prec ) = 0.84369E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8532
  0.8532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42592970
  -Hartree energ DENC   =      -381.46751075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98232235
  PAW double counting   =       613.03654325     -614.65930860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79908166
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34785804 eV

  energy without entropy =      -19.34785804  energy(sigma->0) =      -19.34785804


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




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


    POTLOK:  cpu time      0.1282: real time      0.1283
    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
    --------------------------------------------
      LOOP:  cpu time      0.2965: real time      0.2966

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6601308E-06  (-0.1248941E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267418 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42592970
  -Hartree energ DENC   =      -381.46764670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98232991
  PAW double counting   =       613.02382630     -614.64657529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79896897
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34785738 eV

  energy without entropy =      -19.34785738  energy(sigma->0) =      -19.34785738


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2594       2 -43.2559       3 -43.2558       4 -72.5372
 
 
 
 E-fermi :  -5.0220     XC(G=0):  -0.4019     alpha+bet : -0.0982

 val. band max:       -5.3212192859   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6707551963   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6504640897
 Fermi energy:        -5.0220208120

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6620      2.00000
      2     -11.7094      2.00000
      3     -11.7068      2.00000
      4      -5.3212      2.00000
      5      -0.6708      0.00000
      6       0.4099      0.00000
      7       0.6167      0.00000
      8       0.6199      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
  3.645  -0.683  -0.617  -0.020   0.000
 -0.683   0.150   0.115   0.004  -0.000
 -0.617   0.115   0.104   0.002  -0.000
 -0.020   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      0.2311: real time      0.2312
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2903: real time      0.2903
    FORCOR:  cpu time      0.1171: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1681: real time      0.1681
    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      83.82357    83.87655   -36.27423    -0.00005     0.00079     0.00000
  Hartree   134.84745   134.84960   111.77043    -0.00000    -0.00026    -0.00000
  E(xc)     -30.82641   -30.82631   -31.28557    -0.00000    -0.00001    -0.00000
  Local    -282.60184  -282.63560  -173.19380     0.00003    -0.00004    -0.00000
  n-local   -23.16035   -23.16280   -25.43855     0.00000    -0.00012    -0.00000
  augment     1.18295     1.18247     2.11287     0.00000     0.00002     0.00000
  Kinetic   116.50358   116.49959   152.13931     0.00000     0.00022     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09745    -0.08290    -0.03594    -0.00001     0.00061     0.00000
  in kB      -0.09035    -0.07687    -0.03332    -0.00001     0.00056     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.169E-04 -.718E+02 -.216E+01   -.179E-04 0.794E+02 0.244E+01   0.227E-05 -.759E+01 -.219E+00   0.305E-07 -.496E-04 0.186E-02
   -.622E+02 0.359E+02 -.216E+01   0.687E+02 -.397E+02 0.244E+01   -.656E+01 0.379E+01 -.219E+00   -.205E-04 0.324E-04 0.186E-02
   0.622E+02 0.359E+02 -.216E+01   -.687E+02 -.397E+02 0.244E+01   0.656E+01 0.379E+01 -.219E+00   0.205E-04 0.324E-04 0.186E-02
   0.331E-04 0.153E-01 0.411E+01   -.555E-04 -.280E-01 -.731E+01   -.639E-05 -.529E-02 0.299E+01   0.139E-06 0.308E-03 0.203E-01
 -----------------------------------------------------------------------------------------------
   0.166E-04 0.114E-01 -.236E+01   0.807E-14 -.263E-14 -.888E-15   -.170E-04 -.122E-01 0.233E+01   0.203E-06 0.323E-03 0.259E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76856      5.99859         0.000001     -0.020790      0.063873
      6.86917      5.26325      5.99859        -0.031717      0.019127      0.063222
      5.13083      5.26325      5.99859         0.031744      0.019142      0.063220
      6.00000      5.76521      5.96423        -0.000029     -0.017479     -0.190315
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000502     -0.000076


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34785738 eV

  energy  without entropy=      -19.34785738  energy(sigma->0) =      -19.34785738
 d Force = 0.2180768E-03[ 0.222E-03, 0.214E-03]  d Energy = 0.2176072E-03 0.470E-06
 d Force = 0.1965714E-02[ 0.211E-02, 0.182E-02]  d Ewald  = 0.1965716E-02-0.261E-08
 


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


    POTLOK:  cpu time      0.2863: real time      0.2863


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


 stress matrix after NEB project (eV)
     -0.09745     -0.00001      0.00000
     -0.00001     -0.08290      0.00061
      0.00000      0.00061     -0.03594
  FORCES: max atom, RMS     0.191116    0.113773
  FORCE total and by dimension    0.227546    0.190315
  Stress total and by dimension    0.132893    0.097446
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4255: real time      0.4257
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      3.4253: real time      3.4278


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    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      0.1940: real time      0.1941
    MIXING:  cpu time      0.1656: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      0.6209: real time      0.6211

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2559688E-03  (-0.6351929E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267522 magnetization 

 Broyden mixing:
  rms(total) = 0.16282E-02    rms(broyden)= 0.16119E-02
  rms(prec ) = 0.18357E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42969457
  -Hartree energ DENC   =      -381.46855053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98235937
  PAW double counting   =       613.00659242     -614.62931741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80162817
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34760207 eV

  energy without entropy =      -19.34760207  energy(sigma->0) =      -19.34760207


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




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


    POTLOK:  cpu time      0.0935: real time      0.0936
    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      0.1891: real time      0.1892
    MIXING:  cpu time      0.1671: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time      0.6298: real time      0.6299

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3742963E-05  (-0.1012820E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267567 magnetization 

 Broyden mixing:
  rms(total) = 0.12567E-02    rms(broyden)= 0.12561E-02
  rms(prec ) = 0.14441E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9511
  0.9511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42969457
  -Hartree energ DENC   =      -381.47157434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98252097
  PAW double counting   =       612.95805093     -614.58078929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79875633
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34760581 eV

  energy without entropy =      -19.34760581  energy(sigma->0) =      -19.34760581


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




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


    POTLOK:  cpu time      0.0935: real time      0.0936
    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      0.1935: real time      0.1935
    MIXING:  cpu time      0.1999: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time      0.6674: real time      0.6676

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2285659E-05  (-0.4006030E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267624 magnetization 

 Broyden mixing:
  rms(total) = 0.66583E-03    rms(broyden)= 0.66578E-03
  rms(prec ) = 0.75286E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5226
  1.0707  1.9745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42969457
  -Hartree energ DENC   =      -381.47047769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98246049
  PAW double counting   =       612.97865464     -614.60140511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79977810
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34760353 eV

  energy without entropy =      -19.34760353  energy(sigma->0) =      -19.34760353


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




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


    POTLOK:  cpu time      0.0934: 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
    --------------------------------------------
      LOOP:  cpu time      0.2612: real time      0.2615

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4307249E-06  (-0.3864456E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267624 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.42969457
  -Hartree energ DENC   =      -381.47045432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98246069
  PAW double counting   =       613.01036849     -614.63314779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79977328
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34760396 eV

  energy without entropy =      -19.34760396  energy(sigma->0) =      -19.34760396


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2461       2 -43.2629       3 -43.2630       4 -72.5371
 
 
 
 E-fermi :  -5.0213     XC(G=0):  -0.4014     alpha+bet : -0.0982

 val. band max:       -5.3208296175   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6705035004   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6503261171
 Fermi energy:        -5.0212987018

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6620      2.00000
      2     -11.7144      2.00000
      3     -11.7027      2.00000
      4      -5.3208      2.00000
      5      -0.6705      0.00000
      6       0.4100      0.00000
      7       0.6159      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   0.000   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
  3.640  -0.683  -0.614  -0.019  -0.000
 -0.683   0.150   0.115   0.004   0.000
 -0.614   0.115   0.104   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      0.2267: real time      0.2269
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0315: real time      0.0315
    STRESS:  cpu time      0.2876: real time      0.2876
    FORCOR:  cpu time      0.1173: real time      0.1174
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1700: real time      0.1700
    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      83.97019    83.75036   -36.29089     0.00022    -0.01296    -0.00002
  Hartree   134.85461   134.84775   111.76840     0.00000    -0.00126    -0.00000
  E(xc)     -30.82629   -30.82662   -31.28578     0.00000    -0.00003    -0.00000
  Local    -282.69571  -282.56098  -173.17988    -0.00012     0.00950     0.00001
  n-local   -23.16733   -23.15789   -25.43982    -0.00001     0.00015     0.00000
  augment     1.18223     1.18320     2.11311    -0.00000     0.00011     0.00000
  Kinetic   116.49377   116.50715   152.14525    -0.00001     0.00205     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05493    -0.12343    -0.03601     0.00008    -0.00244    -0.00001
  in kB      -0.05093    -0.11444    -0.03339     0.00007    -0.00226    -0.00001
  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
 -----------------------------------------------------------------------------------------------
   -.453E-04 -.717E+02 -.207E+01   0.493E-04 0.792E+02 0.234E+01   -.618E-05 -.756E+01 -.210E+00   -.415E-06 -.356E-04 -.120E-03
   -.622E+02 0.359E+02 -.209E+01   0.688E+02 -.397E+02 0.236E+01   -.658E+01 0.379E+01 -.212E+00   -.546E-04 -.170E-03 -.128E-03
   0.622E+02 0.359E+02 -.209E+01   -.688E+02 -.397E+02 0.236E+01   0.658E+01 0.379E+01 -.212E+00   0.542E-04 -.170E-03 -.128E-03
   -.269E-03 -.111E+00 0.399E+01   0.415E-03 0.174E+00 -.707E+01   0.316E-04 0.155E-01 0.289E+01   -.336E-05 -.149E-02 -.286E-03
 -----------------------------------------------------------------------------------------------
   -.976E-04 -.425E-01 -.226E+01   -.489E-14 0.250E-14 -.888E-15   0.107E-03 0.462E-01 0.225E+01   -.420E-05 -.186E-02 -.662E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76913      5.99824        -0.000004     -0.079608      0.059830
      6.86892      5.26333      5.99833        -0.007118      0.001406      0.062503
      5.13108      5.26333      5.99833         0.006948      0.001313      0.062510
      6.00000      5.76448      5.96510         0.000173      0.076889     -0.184843
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.001817     -0.002371


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34760396 eV

  energy  without entropy=      -19.34760396  energy(sigma->0) =      -19.34760396
 d Force =-0.2554170E-03[-0.311E-03,-0.200E-03]  d Energy =-0.2534207E-03-0.200E-05
 d Force =-0.3764815E-02[-0.377E-02,-0.376E-02]  d Ewald  =-0.3764868E-02 0.527E-07
 


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


    POTLOK:  cpu time      0.2957: real time      0.2958


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


 stress matrix after NEB project (eV)
     -0.05493      0.00008     -0.00001
      0.00008     -0.12343     -0.00244
     -0.00001     -0.00244     -0.03601
  FORCES: max atom, RMS     0.200197    0.120325
  FORCE total and by dimension    0.240651    0.184843
  Stress total and by dimension    0.139863    0.123432
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0007: real time      0.0018
    WAVPRE:  cpu time      0.4555: real time      0.4556
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0122: real time      0.0123
     LOOP+:  cpu time      4.0082: real time      4.0115


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




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


    POTLOK:  cpu time      0.1038: real time      0.1039
    SETDIJ:  cpu time      0.1314: real time      0.1314
     EDDAV:  cpu time      0.0372: real time      0.0372
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2015: real time      0.2015
    MIXING:  cpu time      0.1652: real time      0.1652
    --------------------------------------------
      LOOP:  cpu time      0.6392: real time      0.6393

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2375303E-05  (-0.3505180E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267914 magnetization 

 Broyden mixing:
  rms(total) = 0.15430E-02    rms(broyden)= 0.15405E-02
  rms(prec ) = 0.17096E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.43308689
  -Hartree energ DENC   =      -381.47231084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98255618
  PAW double counting   =       613.02246555     -614.64525426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80139235
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34760115 eV

  energy without entropy =      -19.34760115  energy(sigma->0) =      -19.34760115


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




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


    POTLOK:  cpu time      0.0941: 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      0.1933: real time      0.1934
    MIXING:  cpu time      0.1826: real time      0.1826
    --------------------------------------------
      LOOP:  cpu time      0.6381: real time      0.6383

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3912999E-05  (-0.8535142E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267798 magnetization 

 Broyden mixing:
  rms(total) = 0.11398E-02    rms(broyden)= 0.11396E-02
  rms(prec ) = 0.12931E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8824
  0.8824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.43308689
  -Hartree energ DENC   =      -381.47250355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98256063
  PAW double counting   =       613.13983315     -614.76266370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80116618
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34760507 eV

  energy without entropy =      -19.34760507  energy(sigma->0) =      -19.34760507


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




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


    POTLOK:  cpu time      0.1097: real time      0.1099
    SETDIJ:  cpu time      0.1330: real time      0.1330
     EDDAV:  cpu time      0.0631: real time      0.0631
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2143: real time      0.2143
    MIXING:  cpu time      0.1739: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time      0.6940: real time      0.6943

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1945169E-05  (-0.2859492E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267717 magnetization 

 Broyden mixing:
  rms(total) = 0.68554E-03    rms(broyden)= 0.68550E-03
  rms(prec ) = 0.76349E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4835
  1.3012  1.6657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.43308689
  -Hartree energ DENC   =      -381.47325564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98260521
  PAW double counting   =       613.12428621     -614.74712158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80045189
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34760312 eV

  energy without entropy =      -19.34760312  energy(sigma->0) =      -19.34760312


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




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


    POTLOK:  cpu time      0.0944: real time      0.0946
    SETDIJ:  cpu time      0.1315: 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      0.2750: real time      0.2751

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1536671E-06  (-0.2570911E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.43308689
  -Hartree energ DENC   =      -381.47334101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98261567
  PAW double counting   =       613.05926103     -614.68207650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80039703
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34760327 eV

  energy without entropy =      -19.34760327  energy(sigma->0) =      -19.34760327


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2610       2 -43.2557       3 -43.2557       4 -72.5371
 
 
 
 E-fermi :  -5.0223     XC(G=0):  -0.4031     alpha+bet : -0.0982

 val. band max:       -5.3207781356   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6707364695   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6500416662
 Fermi energy:        -5.0222803269

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6621      2.00000
      2     -11.7106      2.00000
      3     -11.7067      2.00000
      4      -5.3208      2.00000
      5      -0.6707      0.00000
      6       0.4077      0.00000
      7       0.6170      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  -4.073   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
  3.645  -0.683  -0.617  -0.019   0.000
 -0.683   0.150   0.115   0.004  -0.000
 -0.617   0.115   0.105   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      0.2828: real time      0.2829
    FORLOC:  cpu time      0.0269: real time      0.0269
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2892: real time      0.2893
    FORCOR:  cpu time      0.1177: real time      0.1177
    FORHAR:  cpu time      0.0348: real time      0.0348
    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      83.82548    83.90124   -36.29367    -0.00008     0.00104     0.00000
  Hartree   134.85033   134.85402   111.76899    -0.00000    -0.00032    -0.00000
  E(xc)     -30.82668   -30.82655   -31.28595    -0.00000    -0.00000    -0.00000
  Local    -282.60631  -282.65625  -173.17907     0.00005    -0.00003    -0.00000
  n-local   -23.16150   -23.16478   -25.44014     0.00000    -0.00014    -0.00000
  augment     1.18303     1.18240     2.11315     0.00000     0.00001     0.00000
  Kinetic   116.50456   116.49750   152.14636     0.00001     0.00025     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09749    -0.07882    -0.03672    -0.00002     0.00082     0.00000
  in kB      -0.09039    -0.07308    -0.03405    -0.00002     0.00076     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.279E-04 -.718E+02 -.207E+01   -.294E-04 0.794E+02 0.234E+01   0.374E-05 -.759E+01 -.210E+00   -.184E-07 0.178E-03 -.143E-03
   -.622E+02 0.359E+02 -.207E+01   0.687E+02 -.397E+02 0.234E+01   -.656E+01 0.379E+01 -.210E+00   -.452E-04 0.781E-04 -.147E-03
   0.622E+02 0.359E+02 -.207E+01   -.687E+02 -.397E+02 0.234E+01   0.656E+01 0.379E+01 -.210E+00   0.458E-04 0.783E-04 -.147E-03
   0.612E-04 0.263E-01 0.397E+01   -.934E-04 -.419E-01 -.702E+01   -.158E-04 -.925E-02 0.287E+01   -.257E-05 -.115E-02 -.959E-03
 -----------------------------------------------------------------------------------------------
   0.323E-04 0.173E-01 -.224E+01   -.424E-14 0.971E-15 0.000E+00   -.338E-04 -.190E-01 0.224E+01   -.199E-05 -.820E-03 -.140E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76853      5.99825         0.000003     -0.014998      0.061350
      6.86919      5.26324      5.99825        -0.032211      0.020202      0.060581
      5.13081      5.26324      5.99825         0.032258      0.020225      0.060578
      6.00000      5.76526      5.96525        -0.000050     -0.025429     -0.182509
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.002532     -0.000140


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34760327 eV

  energy  without entropy=      -19.34760327  energy(sigma->0) =      -19.34760327
 d Force =-0.5842474E-06[-0.685E-04, 0.674E-04]  d Energy =-0.6845321E-06 0.100E-06
 d Force =-0.3392427E-02[-0.356E-02,-0.322E-02]  d Ewald  =-0.3392323E-02-0.104E-06
 


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


    POTLOK:  cpu time      0.2551: real time      0.2553


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


 stress matrix after NEB project (eV)
     -0.09749     -0.00002      0.00000
     -0.00002     -0.07882      0.00082
      0.00000      0.00082     -0.03672
  FORCES: max atom, RMS     0.184272    0.109750
  FORCE total and by dimension    0.219500    0.182509
  Stress total and by dimension    0.130641    0.097494
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0026
    WAVPRE:  cpu time      0.4437: real time      0.4439
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0105: real time      0.0105
     LOOP+:  cpu time      4.0777: real time      4.0820


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




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


    POTLOK:  cpu time      0.1424: real time      0.1425
    SETDIJ:  cpu time      0.1326: real time      0.1326
     EDDAV:  cpu time      0.0372: real time      0.0373
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2103: real time      0.2104
    MIXING:  cpu time      0.1844: real time      0.1844
    --------------------------------------------
      LOOP:  cpu time      0.7071: real time      0.7073

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2093886E-03  (-0.3320109E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267917 magnetization 

 Broyden mixing:
  rms(total) = 0.88954E-03    rms(broyden)= 0.86349E-03
  rms(prec ) = 0.10258E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.43468625
  -Hartree energ DENC   =      -381.47321807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98259346
  PAW double counting   =       613.04794009     -614.67075276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80189037
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34739373 eV

  energy without entropy =      -19.34739373  energy(sigma->0) =      -19.34739373


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




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


    POTLOK:  cpu time      0.1302: real time      0.1303
    SETDIJ:  cpu time      0.1344: real time      0.1345
     EDDAV:  cpu time      0.0376: real time      0.0376
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1988: real time      0.1988
    MIXING:  cpu time      0.1677: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time      0.6688: real time      0.6691

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7759281E-06  (-0.2617317E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267906 magnetization 

 Broyden mixing:
  rms(total) = 0.71787E-03    rms(broyden)= 0.71700E-03
  rms(prec ) = 0.84264E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8141
  0.8141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.43468625
  -Hartree energ DENC   =      -381.47455847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98266472
  PAW double counting   =       613.04587413     -614.66871272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80059454
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34739296 eV

  energy without entropy =      -19.34739296  energy(sigma->0) =      -19.34739296


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




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


    POTLOK:  cpu time      0.1277: real time      0.1278
    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
    --------------------------------------------
      LOOP:  cpu time      0.3075: real time      0.3076

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6888466E-06  (-0.1224091E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.43468625
  -Hartree energ DENC   =      -381.47472262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98267365
  PAW double counting   =       613.05156841     -614.67442019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80042544
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34739227 eV

  energy without entropy =      -19.34739227  energy(sigma->0) =      -19.34739227


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2614       2 -43.2557       3 -43.2557       4 -72.5370
 
 
 
 E-fermi :  -5.0216     XC(G=0):  -0.4015     alpha+bet : -0.0982

 val. band max:       -5.3203523501   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6701426069   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6502097432
 Fermi energy:        -5.0215697747

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6619      2.00000
      2     -11.7110      2.00000
      3     -11.7069      2.00000
      4      -5.3204      2.00000
      5      -0.6701      0.00000
      6       0.4085      0.00000
      7       0.6179      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  -6.942   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
  3.645  -0.683  -0.617  -0.018   0.000
 -0.683   0.150   0.115   0.004  -0.000
 -0.617   0.115   0.105   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      0.2255: real time      0.2256
    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      0.2901
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1686: real time      0.1686
    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      83.83137    83.91295   -36.30967    -0.00008     0.00124     0.00000
  Hartree   134.85246   134.85604   111.76630    -0.00000    -0.00027    -0.00000
  E(xc)     -30.82671   -30.82656   -31.28608    -0.00000    -0.00000    -0.00000
  Local    -282.61342  -282.66579  -173.16464     0.00005    -0.00021    -0.00000
  n-local   -23.16207   -23.16565   -25.44122     0.00000    -0.00013    -0.00000
  augment     1.18303     1.18240     2.11336     0.00000     0.00001    -0.00000
  Kinetic   116.50244   116.49610   152.15170     0.00001     0.00020     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09929    -0.07692    -0.03666    -0.00002     0.00084     0.00000
  in kB      -0.09206    -0.07131    -0.03399    -0.00002     0.00078     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.292E-04 -.718E+02 -.200E+01   -.308E-04 0.794E+02 0.226E+01   0.392E-05 -.759E+01 -.203E+00   -.885E-07 0.125E-04 -.202E-02
   -.622E+02 0.359E+02 -.200E+01   0.687E+02 -.397E+02 0.226E+01   -.656E+01 0.379E+01 -.202E+00   0.780E-05 -.519E-04 -.202E-02
   0.622E+02 0.359E+02 -.200E+01   -.687E+02 -.397E+02 0.226E+01   0.656E+01 0.379E+01 -.202E+00   -.786E-05 -.519E-04 -.202E-02
   0.637E-04 0.271E-01 0.385E+01   -.103E-03 -.463E-01 -.678E+01   -.107E-04 -.698E-02 0.278E+01   -.108E-05 -.436E-03 -.215E-01
 -----------------------------------------------------------------------------------------------
   0.316E-04 0.174E-01 -.214E+01   -.104E-13 0.659E-15 0.888E-15   -.303E-04 -.174E-01 0.217E+01   -.124E-05 -.527E-03 -.276E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76855      5.99796         0.000002     -0.013835      0.059086
      6.86922      5.26322      5.99796        -0.032807      0.020142      0.058223
      5.13078      5.26322      5.99796         0.032856      0.020168      0.058221
      6.00000      5.76528      5.96611        -0.000052     -0.026475     -0.175531
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000446     -0.000023


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34739227 eV

  energy  without entropy=      -19.34739227  energy(sigma->0) =      -19.34739227
 d Force =-0.2095556E-03[-0.206E-03,-0.214E-03]  d Energy =-0.2110070E-03 0.145E-05
 d Force =-0.1599361E-02[-0.146E-02,-0.174E-02]  d Ewald  =-0.1599363E-02 0.222E-08
 


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


    POTLOK:  cpu time      0.2516: real time      0.2517


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


 stress matrix after NEB project (eV)
     -0.09929     -0.00002      0.00000
     -0.00002     -0.07692      0.00084
      0.00000      0.00084     -0.03666
  FORCES: max atom, RMS     0.177516    0.105998
  FORCE total and by dimension    0.211996    0.175531
  Stress total and by dimension    0.130844    0.099294
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4506: real time      0.4507
    FEWALD:  cpu time      0.0021: real time      0.0022
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      3.4604: real time      3.4631


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




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


    POTLOK:  cpu time      0.1292: real time      0.1294
    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      0.1888: real time      0.1889
    MIXING:  cpu time      0.1655: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      0.6512: real time      0.6515

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1853402E-03  (-0.5621392E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268076 magnetization 

 Broyden mixing:
  rms(total) = 0.15881E-02    rms(broyden)= 0.15726E-02
  rms(prec ) = 0.17914E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.45185030
  -Hartree energ DENC   =      -381.48476960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98320358
  PAW double counting   =       613.06108746     -614.68395625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80824147
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34757830 eV

  energy without entropy =      -19.34757830  energy(sigma->0) =      -19.34757830


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




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


    POTLOK:  cpu time      0.1270: real time      0.1270
    SETDIJ:  cpu time      0.1314: 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      0.1913: real time      0.1913
    MIXING:  cpu time      0.1678: real time      0.1678
    --------------------------------------------
      LOOP:  cpu time      0.6664: real time      0.6667

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3466143E-05  (-0.9406124E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268016 magnetization 

 Broyden mixing:
  rms(total) = 0.12394E-02    rms(broyden)= 0.12388E-02
  rms(prec ) = 0.14183E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9456
  0.9456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.45185030
  -Hartree energ DENC   =      -381.48805754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98339386
  PAW double counting   =       613.04344679     -614.66633768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80512517
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34758176 eV

  energy without entropy =      -19.34758176  energy(sigma->0) =      -19.34758176


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




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


    POTLOK:  cpu time      0.1283: real time      0.1285
    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      0.1951: real time      0.1951
    MIXING:  cpu time      0.1683: real time      0.1685
    --------------------------------------------
      LOOP:  cpu time      0.6597: real time      0.6600

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1675281E-05  (-0.3574888E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267995 magnetization 

 Broyden mixing:
  rms(total) = 0.66692E-03    rms(broyden)= 0.66687E-03
  rms(prec ) = 0.75038E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5334
  1.1045  1.9623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.45185030
  -Hartree energ DENC   =      -381.48862323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98343072
  PAW double counting   =       613.07937730     -614.70227443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80458842
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34758009 eV

  energy without entropy =      -19.34758009  energy(sigma->0) =      -19.34758009


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




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


    POTLOK:  cpu time      0.1302: real time      0.1303
    SETDIJ:  cpu time      0.1313: real time      0.1314
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3108: real time      0.3109

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9941764E-06  (-0.4179591E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267995 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.45185030
  -Hartree energ DENC   =      -381.48856904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98343254
  PAW double counting   =       613.12233986     -614.74523802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80464439
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34758108 eV

  energy without entropy =      -19.34758108  energy(sigma->0) =      -19.34758108


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2491       2 -43.2628       3 -43.2628       4 -72.5370
 
 
 
 E-fermi :  -5.0209     XC(G=0):  -0.4028     alpha+bet : -0.0982

 val. band max:       -5.3208853605   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6699837556   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6509016049
 Fermi energy:        -5.0209396351

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6628      2.00000
      2     -11.7132      2.00000
      3     -11.7054      2.00000
      4      -5.3209      2.00000
      5      -0.6700      0.00000
      6       0.4057      0.00000
      7       0.6163      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  -4.073   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
  3.641  -0.683  -0.615  -0.019  -0.000
 -0.683   0.150   0.115   0.004   0.000
 -0.615   0.115   0.104   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      0.2495: real time      0.2497
    FORLOC:  cpu time      0.0264: real time      0.0264
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2884: real time      0.2885
    FORCOR:  cpu time      0.1171: real time      0.1171
    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      83.93777    83.80807   -36.29402     0.00010    -0.00283    -0.00002
  Hartree   134.85390   134.86036   111.77430    -0.00001     0.00043    -0.00000
  E(xc)     -30.82751   -30.82747   -31.28680    -0.00000     0.00001    -0.00000
  Local    -282.67116  -282.61389  -173.18561    -0.00003     0.00079     0.00001
  n-local   -23.16954   -23.16166   -25.44188    -0.00001     0.00034     0.00000
  augment     1.18244     1.18302     2.11324    -0.00000     0.00003     0.00000
  Kinetic   116.50822   116.50474   152.15099     0.00001    -0.00075     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05229    -0.11325    -0.03618     0.00006    -0.00198    -0.00000
  in kB      -0.04849    -0.10500    -0.03354     0.00005    -0.00184    -0.00000
  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
 -----------------------------------------------------------------------------------------------
   -.103E-04 -.717E+02 -.207E+01   0.138E-04 0.792E+02 0.234E+01   -.991E-06 -.756E+01 -.209E+00   -.460E-06 -.370E-04 0.536E-04
   -.622E+02 0.359E+02 -.207E+01   0.688E+02 -.397E+02 0.234E+01   -.658E+01 0.380E+01 -.210E+00   -.678E-04 -.204E-03 0.534E-04
   0.622E+02 0.359E+02 -.207E+01   -.688E+02 -.397E+02 0.234E+01   0.658E+01 0.380E+01 -.210E+00   0.674E-04 -.204E-03 0.533E-04
   -.232E-03 -.117E+00 0.397E+01   0.342E-03 0.174E+00 -.702E+01   0.119E-04 0.688E-02 0.287E+01   -.327E-05 -.185E-02 -.464E-03
 -----------------------------------------------------------------------------------------------
   -.632E-04 -.322E-01 -.224E+01   0.244E-13 0.730E-14 -.178E-14   0.713E-04 0.361E-01 0.224E+01   -.409E-05 -.229E-02 -.304E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76906      5.99827         0.000001     -0.068142      0.059165
      6.86877      5.26327      5.99823        -0.005449      0.002863      0.061240
      5.13123      5.26327      5.99823         0.005331      0.002794      0.061245
      6.00000      5.76467      5.96527         0.000118      0.062484     -0.181651
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.001664      0.001602


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34758108 eV

  energy  without entropy=      -19.34758108  energy(sigma->0) =      -19.34758108
 d Force = 0.1865841E-03[ 0.136E-03, 0.238E-03]  d Energy = 0.1888141E-03-0.223E-05
 d Force =-0.1716399E-01[-0.172E-01,-0.171E-01]  d Ewald  =-0.1716405E-01 0.580E-07
 


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


    POTLOK:  cpu time      0.2891: real time      0.2892


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


 stress matrix after NEB project (eV)
     -0.05229      0.00006     -0.00000
      0.00006     -0.11325     -0.00198
     -0.00000     -0.00198     -0.03618
  FORCES: max atom, RMS     0.192097    0.114696
  FORCE total and by dimension    0.229392    0.181651
  Stress total and by dimension    0.129908    0.113246
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.4548: real time      0.4549
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      4.1286: real time      4.1318


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    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      0.1968: real time      0.1969
    MIXING:  cpu time      0.1656: real time      0.1657
    --------------------------------------------
      LOOP:  cpu time      0.6235: real time      0.6238

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3451573E-04  (-0.3035546E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267906 magnetization 

 Broyden mixing:
  rms(total) = 0.15287E-02    rms(broyden)= 0.15262E-02
  rms(prec ) = 0.16948E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.44042371
  -Hartree energ DENC   =      -381.48222657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98310469
  PAW double counting   =       613.14311003     -614.76601150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79919361
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34754557 eV

  energy without entropy =      -19.34754557  energy(sigma->0) =      -19.34754557


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




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


    POTLOK:  cpu time      0.0933: 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      0.1933: real time      0.1933
    MIXING:  cpu time      0.2128: real time      0.2129
    --------------------------------------------
      LOOP:  cpu time      0.6793: real time      0.6795

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3651341E-05  (-0.8156615E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267897 magnetization 

 Broyden mixing:
  rms(total) = 0.11451E-02    rms(broyden)= 0.11448E-02
  rms(prec ) = 0.12917E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8536
  0.8536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.44042371
  -Hartree energ DENC   =      -381.47915252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98292386
  PAW double counting   =       613.22510075     -614.84799609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80209660
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34754922 eV

  energy without entropy =      -19.34754922  energy(sigma->0) =      -19.34754922


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




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


    POTLOK:  cpu time      0.1080: real time      0.1081
    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      0.1914: real time      0.1915
    MIXING:  cpu time      0.1675: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time      0.6599: real time      0.6601

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1886359E-05  (-0.2127619E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267886 magnetization 

 Broyden mixing:
  rms(total) = 0.69151E-03    rms(broyden)= 0.69148E-03
  rms(prec ) = 0.76715E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5293
  1.1369  1.9217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.44042371
  -Hartree energ DENC   =      -381.47926200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98292935
  PAW double counting   =       613.18686744     -614.80975458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80199893
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34754734 eV

  energy without entropy =      -19.34754734  energy(sigma->0) =      -19.34754734


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




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


    POTLOK:  cpu time      0.1287: real time      0.1288
    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
    --------------------------------------------
      LOOP:  cpu time      0.3093: real time      0.3095

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2801603E-06  (-0.3001601E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267886 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.44042371
  -Hartree energ DENC   =      -381.47924254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98292913
  PAW double counting   =       613.11524502     -614.73811607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80203455
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34754762 eV

  energy without entropy =      -19.34754762  energy(sigma->0) =      -19.34754762


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2626       2 -43.2553       3 -43.2553       4 -72.5371
 
 
 
 E-fermi :  -5.0221     XC(G=0):  -0.4024     alpha+bet : -0.0982

 val. band max:       -5.3207444842   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6702220168   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6505224674
 Fermi energy:        -5.0220845128

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6623      2.00000
      2     -11.7117      2.00000
      3     -11.7063      2.00000
      4      -5.3207      2.00000
      5      -0.6702      0.00000
      6       0.4072      0.00000
      7       0.6178      0.00000
      8       0.6199      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
  3.646  -0.683  -0.617  -0.019   0.000
 -0.683   0.150   0.115   0.004  -0.000
 -0.617   0.115   0.105   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      0.2670: real time      0.2670
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0313
    STRESS:  cpu time      0.2881: real time      0.2881
    FORCOR:  cpu time      0.1174: real time      0.1174
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1700: real time      0.1701
    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      83.81489    83.92330   -36.29780    -0.00012     0.00151     0.00000
  Hartree   134.85191   134.85723   111.77041    -0.00001    -0.00040    -0.00000
  E(xc)     -30.82704   -30.82685   -31.28630    -0.00000    -0.00001    -0.00000
  Local    -282.60193  -282.67315  -173.17816     0.00008    -0.00015    -0.00000
  n-local   -23.16197   -23.16657   -25.44099     0.00000    -0.00018    -0.00000
  augment     1.18312     1.18234     2.11325     0.00000     0.00001     0.00000
  Kinetic   116.50742   116.49793   152.14934     0.00001     0.00035     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09999    -0.07217    -0.03666    -0.00003     0.00113     0.00000
  in kB      -0.09271    -0.06692    -0.03399    -0.00003     0.00105     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.412E-04 -.718E+02 -.205E+01   -.439E-04 0.794E+02 0.232E+01   0.549E-05 -.759E+01 -.209E+00   0.347E-06 0.132E-03 -.305E-04
   -.621E+02 0.359E+02 -.205E+01   0.687E+02 -.397E+02 0.232E+01   -.656E+01 0.379E+01 -.208E+00   0.622E-04 0.166E-03 -.311E-04
   0.621E+02 0.359E+02 -.205E+01   -.687E+02 -.397E+02 0.232E+01   0.656E+01 0.379E+01 -.208E+00   -.617E-04 0.166E-03 -.311E-04
   0.870E-04 0.367E-01 0.393E+01   -.142E-03 -.621E-01 -.696E+01   -.218E-04 -.121E-01 0.285E+01   0.166E-05 0.980E-03 -.120E-03
 -----------------------------------------------------------------------------------------------
   0.427E-04 0.214E-01 -.222E+01   0.168E-14 -.255E-14 0.000E+00   -.489E-04 -.257E-01 0.222E+01   0.252E-05 0.144E-02 -.213E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76846      5.99817         0.000004     -0.007150      0.061158
      6.86920      5.26323      5.99818        -0.033696      0.021488      0.060030
      5.13080      5.26323      5.99818         0.033767      0.021524      0.060027
      6.00000      5.76535      5.96547        -0.000075     -0.035862     -0.181215
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.002865     -0.000436


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34754762 eV

  energy  without entropy=      -19.34754762  energy(sigma->0) =      -19.34754762
 d Force =-0.3374586E-04[-0.984E-04, 0.310E-04]  d Energy =-0.3346477E-04-0.281E-06
 d Force = 0.1142653E-01[ 0.113E-01, 0.116E-01]  d Ewald  = 0.1142659E-01-0.641E-07
 


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


    POTLOK:  cpu time      0.2865: real time      0.2865


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


 stress matrix after NEB project (eV)
     -0.09999     -0.00003      0.00000
     -0.00003     -0.07217      0.00113
      0.00000      0.00113     -0.03666
  FORCES: max atom, RMS     0.184730    0.109914
  FORCE total and by dimension    0.219828    0.181215
  Stress total and by dimension    0.128662    0.099994
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0014
    WAVPRE:  cpu time      0.4331: real time      0.4333
    FEWALD:  cpu time      0.0021: real time      0.0020
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      4.1057: real time      4.1088


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    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      0.1934: real time      0.1934
    MIXING:  cpu time      0.1663: real time      0.1663
    --------------------------------------------
      LOOP:  cpu time      0.6209: real time      0.6212

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2155431E-03  (-0.3319655E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267654 magnetization 

 Broyden mixing:
  rms(total) = 0.88721E-03    rms(broyden)= 0.86121E-03
  rms(prec ) = 0.10203E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.43828981
  -Hartree energ DENC   =      -381.47920000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98294014
  PAW double counting   =       613.09964771     -614.72251450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80017370
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34776288 eV

  energy without entropy =      -19.34776288  energy(sigma->0) =      -19.34776288


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




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


    POTLOK:  cpu time      0.0940: real time      0.0942
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2146: real time      0.2146
    MIXING:  cpu time      0.1676: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      0.6563: real time      0.6572

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2893959E-06  (-0.2710815E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267681 magnetization 

 Broyden mixing:
  rms(total) = 0.72144E-03    rms(broyden)= 0.72063E-03
  rms(prec ) = 0.85181E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8307
  0.8307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.43828981
  -Hartree energ DENC   =      -381.47745072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98284737
  PAW double counting   =       613.09357720     -614.71641501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80185891
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34776259 eV

  energy without entropy =      -19.34776259  energy(sigma->0) =      -19.34776259


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




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


    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) : 0.7395444E-06  (-0.1349133E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267681 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.43828981
  -Hartree energ DENC   =      -381.47759001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98285599
  PAW double counting   =       613.08623652     -614.70906149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80174035
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34776185 eV

  energy without entropy =      -19.34776185  energy(sigma->0) =      -19.34776185


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2625       2 -43.2551       3 -43.2551       4 -72.5371
 
 
 
 E-fermi :  -5.0222     XC(G=0):  -0.4031     alpha+bet : -0.0982

 val. band max:       -5.3211478867   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6703186753   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6508292114
 Fermi energy:        -5.0222277883

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6624      2.00000
      2     -11.7113      2.00000
      3     -11.7060      2.00000
      4      -5.3211      2.00000
      5      -0.6703      0.00000
      6       0.4062      0.00000
      7       0.6177      0.00000
      8       0.6198      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
  3.646  -0.683  -0.617  -0.019   0.000
 -0.683   0.150   0.115   0.004  -0.000
 -0.617   0.115   0.105   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      0.2305: 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      0.2882: real time      0.2883
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1987: real time      0.1988
    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      83.80674    83.91290   -36.28138    -0.00011     0.00140     0.00000
  Hartree   134.84999   134.85480   111.77276    -0.00001    -0.00042    -0.00000
  E(xc)     -30.82702   -30.82681   -31.28615    -0.00000    -0.00001    -0.00000
  Local    -282.59484  -282.66321  -173.19210     0.00008    -0.00002    -0.00000
  n-local   -23.16115   -23.16572   -25.43999     0.00000    -0.00020    -0.00000
  augment     1.18309     1.18234     2.11301     0.00000     0.00001     0.00000
  Kinetic   116.50837   116.50013   152.14412     0.00001     0.00040     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10121    -0.07197    -0.03612    -0.00003     0.00117     0.00000
  in kB      -0.09384    -0.06673    -0.03349    -0.00003     0.00109     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.409E-04 -.718E+02 -.213E+01   -.433E-04 0.794E+02 0.241E+01   0.548E-05 -.759E+01 -.216E+00   -.227E-07 -.853E-04 0.188E-02
   -.621E+02 0.359E+02 -.213E+01   0.687E+02 -.397E+02 0.240E+01   -.656E+01 0.379E+01 -.216E+00   -.165E-04 -.177E-04 0.188E-02
   0.621E+02 0.359E+02 -.213E+01   -.687E+02 -.397E+02 0.240E+01   0.656E+01 0.379E+01 -.216E+00   0.163E-04 -.177E-04 0.188E-02
   0.842E-04 0.358E-01 0.405E+01   -.140E-03 -.615E-01 -.721E+01   -.150E-04 -.871E-02 0.295E+01   0.197E-06 0.103E-03 0.205E-01
 -----------------------------------------------------------------------------------------------
   0.415E-04 0.215E-01 -.233E+01   0.747E-14 -.837E-14 0.000E+00   -.416E-04 -.220E-01 0.230E+01   0.471E-08 -.181E-04 0.261E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76843      5.99846         0.000003     -0.008014      0.063533
      6.86918      5.26325      5.99847        -0.033864      0.021082      0.062341
      5.13082      5.26325      5.99847         0.033931      0.021117      0.062338
      6.00000      5.76534      5.96460        -0.000071     -0.034185     -0.188213
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000436     -0.000708


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34776185 eV

  energy  without entropy=      -19.34776185  energy(sigma->0) =      -19.34776185
 d Force = 0.2155186E-03[ 0.220E-03, 0.211E-03]  d Energy = 0.2142340E-03 0.128E-05
 d Force = 0.2133899E-02[ 0.228E-02, 0.199E-02]  d Ewald  = 0.2133901E-02-0.274E-08
 


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


    POTLOK:  cpu time      0.2520: real time      0.2520


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


 stress matrix after NEB project (eV)
     -0.10121     -0.00003      0.00000
     -0.00003     -0.07197      0.00117
      0.00000      0.00117     -0.03612
  FORCES: max atom, RMS     0.191292    0.113638
  FORCE total and by dimension    0.227276    0.188213
  Stress total and by dimension    0.129346    0.101213
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0012
    WAVPRE:  cpu time      0.4575: real time      0.4576
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      3.3664: real time      3.3696


--------------------------------------- Ionic step       13  -------------------------------------------




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


    POTLOK:  cpu time      0.1279: real time      0.1279
    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      0.1936: real time      0.1936
    MIXING:  cpu time      0.1659: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time      0.6558: real time      0.6561

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3080787E-03  (-0.6896716E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268032 magnetization 

 Broyden mixing:
  rms(total) = 0.15396E-02    rms(broyden)= 0.15220E-02
  rms(prec ) = 0.17441E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.44573271
  -Hartree energ DENC   =      -381.48050152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98299092
  PAW double counting   =       613.07511635     -614.69792097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80611967
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34745451 eV

  energy without entropy =      -19.34745451  energy(sigma->0) =      -19.34745451


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1296: real time      0.1297
    SETDIJ:  cpu time      0.1312: 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      0.1969: real time      0.1969
    MIXING:  cpu time      0.1678: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time      0.6745: real time      0.6749

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2670479E-05  (-0.8977801E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267968 magnetization 

 Broyden mixing:
  rms(total) = 0.11856E-02    rms(broyden)= 0.11849E-02
  rms(prec ) = 0.13721E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0208
  1.0208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.44573271
  -Hartree energ DENC   =      -381.48323961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98313571
  PAW double counting   =       613.13247924     -614.75533396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80347895
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34745718 eV

  energy without entropy =      -19.34745718  energy(sigma->0) =      -19.34745718


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




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


    POTLOK:  cpu time      0.1280: real time      0.1281
    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      0.1935: real time      0.1936
    MIXING:  cpu time      0.1684: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time      0.6699: real time      0.6701

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2124697E-05  (-0.4380472E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267961 magnetization 

 Broyden mixing:
  rms(total) = 0.58053E-03    rms(broyden)= 0.58047E-03
  rms(prec ) = 0.65998E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5203
  1.0849  1.9557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.44573271
  -Hartree energ DENC   =      -381.48338395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98314568
  PAW double counting   =       613.13529441     -614.75816777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80332381
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34745506 eV

  energy without entropy =      -19.34745506  energy(sigma->0) =      -19.34745506


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




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


    POTLOK:  cpu time      0.1298: real time      0.1298
    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
    --------------------------------------------
      LOOP:  cpu time      0.2981: real time      0.2983

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6704641E-06  (-0.3410018E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267961 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.44573271
  -Hartree energ DENC   =      -381.48335849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98314929
  PAW double counting   =       613.13513739     -614.75802552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80333878
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34745573 eV

  energy without entropy =      -19.34745573  energy(sigma->0) =      -19.34745573


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2763       2 -43.2489       3 -43.2489       4 -72.5371
 
 
 
 E-fermi :  -5.0217     XC(G=0):  -0.4015     alpha+bet : -0.0982

 val. band max:       -5.3207883455   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6699611600   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6508271855
 Fermi energy:        -5.0217301177

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6625      2.00000
      2     -11.7206      2.00000
      3     -11.6978      2.00000
      4      -5.3208      2.00000
      5      -0.6700      0.00000
      6       0.4083      0.00000
      7       0.6183      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   0.014   0.000  -0.000
 -4.074  -6.942   0.028   0.001  -0.000
  0.014   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
  3.650  -0.684  -0.620  -0.019   0.000
 -0.684   0.150   0.115   0.004  -0.000
 -0.620   0.115   0.105   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      0.2258: real time      0.2258
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2882: real time      0.2883
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1699: real time      0.1700
    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      83.63447    84.10894   -36.29771    -0.00054     0.00910     0.00000
  Hartree   134.83638   134.87556   111.77186    -0.00004    -0.00054    -0.00000
  E(xc)     -30.82782   -30.82654   -31.28653    -0.00000    -0.00001    -0.00000
  Local    -282.46931  -282.81178  -173.17998     0.00039    -0.00399     0.00000
  n-local   -23.15713   -23.17278   -25.44156     0.00002    -0.00042    -0.00000
  augment     1.18399     1.18146     2.11327     0.00000    -0.00005     0.00000
  Kinetic   116.53181   116.47662   152.15078     0.00006     0.00002     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13402    -0.03492    -0.03627    -0.00012     0.00410     0.00001
  in kB      -0.12426    -0.03238    -0.03362    -0.00011     0.00381     0.00001
  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
 -----------------------------------------------------------------------------------------------
   0.214E-03 -.719E+02 -.206E+01   -.226E-03 0.796E+02 0.233E+01   0.289E-04 -.762E+01 -.210E+00   0.323E-06 0.291E-05 -.120E-03
   -.621E+02 0.359E+02 -.205E+01   0.686E+02 -.397E+02 0.231E+01   -.654E+01 0.379E+01 -.207E+00   0.768E-04 0.634E-04 -.112E-03
   0.621E+02 0.359E+02 -.205E+01   -.686E+02 -.397E+02 0.231E+01   0.654E+01 0.379E+01 -.207E+00   -.767E-04 0.631E-04 -.112E-03
   0.280E-03 0.104E+00 0.393E+01   -.498E-03 -.194E+00 -.696E+01   -.839E-04 -.389E-01 0.285E+01   0.284E-05 0.102E-02 -.506E-04
 -----------------------------------------------------------------------------------------------
   0.175E-03 0.763E-01 -.222E+01   0.169E-13 0.161E-14 0.000E+00   -.183E-03 -.799E-01 0.222E+01   0.323E-05 0.115E-02 -.394E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76812      5.99820         0.000019      0.047875      0.063677
      6.86920      5.26297      5.99817        -0.052898      0.039511      0.059353
      5.13080      5.26297      5.99817         0.053176      0.039649      0.059341
      6.00000      5.76621      5.96547        -0.000298     -0.127036     -0.182371
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005     -0.002469     -0.002326


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34745573 eV

  energy  without entropy=      -19.34745573  energy(sigma->0) =      -19.34745573
 d Force =-0.3081534E-03[-0.359E-03,-0.257E-03]  d Energy =-0.3061229E-03-0.203E-05
 d Force =-0.7443020E-02[-0.738E-02,-0.750E-02]  d Ewald  =-0.7442904E-02-0.116E-06
 


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


    POTLOK:  cpu time      0.2525: real time      0.2525


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


 stress matrix after NEB project (eV)
     -0.13402     -0.00012      0.00001
     -0.00012     -0.03492      0.00410
      0.00001      0.00410     -0.03627
  FORCES: max atom, RMS     0.222255    0.133742
  FORCE total and by dimension    0.267484    0.182371
  Stress total and by dimension    0.143282    0.134021
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.4494: real time      0.4496
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time      4.0737: real time      4.0771


--------------------------------------- Ionic step       14  -------------------------------------------




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


    POTLOK:  cpu time      0.1294: real time      0.1295
    SETDIJ:  cpu time      0.1318: real time      0.1319
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1894: real time      0.1894
    MIXING:  cpu time      0.1662: real time      0.1662
    --------------------------------------------
      LOOP:  cpu time      0.6537: real time      0.6539

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2140791E-04  (-0.3759303E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267992 magnetization 

 Broyden mixing:
  rms(total) = 0.12902E-02    rms(broyden)= 0.12851E-02
  rms(prec ) = 0.14458E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.44989388
  -Hartree energ DENC   =      -381.48555419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98325699
  PAW double counting   =       613.12407750     -614.74696864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80542968
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34747647 eV

  energy without entropy =      -19.34747647  energy(sigma->0) =      -19.34747647


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1278
    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      0.1909: real time      0.1909
    MIXING:  cpu time      0.1676: real time      0.1677
    --------------------------------------------
      LOOP:  cpu time      0.6664: real time      0.6667

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3710829E-05  (-0.7333985E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268058 magnetization 

 Broyden mixing:
  rms(total) = 0.10069E-02    rms(broyden)= 0.10066E-02
  rms(prec ) = 0.11531E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8319
  0.8319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.44989388
  -Hartree energ DENC   =      -381.48697508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98334480
  PAW double counting   =       613.06016150     -614.68305153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80410141
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34748018 eV

  energy without entropy =      -19.34748018  energy(sigma->0) =      -19.34748018


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1280: real time      0.1281
    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      0.1906: real time      0.1907
    MIXING:  cpu time      0.1679: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time      0.6665: real time      0.6666

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1583824E-05  (-0.1582004E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268061 magnetization 

 Broyden mixing:
  rms(total) = 0.61475E-03    rms(broyden)= 0.61472E-03
  rms(prec ) = 0.69554E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5310
  1.1128  1.9491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.44989388
  -Hartree energ DENC   =      -381.48697810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98334271
  PAW double counting   =       613.08418257     -614.70708269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80408464
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34747859 eV

  energy without entropy =      -19.34747859  energy(sigma->0) =      -19.34747859


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1270: real time      0.1271
    SETDIJ:  cpu time      0.1316: 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      0.3077: real time      0.3079

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5098584E-06  (-0.2969919E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268061 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.44989388
  -Hartree energ DENC   =      -381.48709620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98334403
  PAW double counting   =       613.12397752     -614.74689413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80395188
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34747910 eV

  energy without entropy =      -19.34747910  energy(sigma->0) =      -19.34747910


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2635       2 -43.2555       3 -43.2555       4 -72.5369
 
 
 
 E-fermi :  -5.0226     XC(G=0):  -0.4036     alpha+bet : -0.0982

 val. band max:       -5.3206553476   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6705756832   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6500796644
 Fermi energy:        -5.0226171375

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6626      2.00000
      2     -11.7122      2.00000
      3     -11.7065      2.00000
      4      -5.3207      2.00000
      5      -0.6706      0.00000
      6       0.4063      0.00000
      7       0.6167      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  -4.073   0.014   0.000  -0.000
 -4.073  -6.942   0.028   0.001  -0.000
  0.014   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
  3.646  -0.684  -0.618  -0.018   0.000
 -0.684   0.150   0.115   0.004  -0.000
 -0.618   0.115   0.105   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      0.2278: 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      0.2887: real time      0.2887
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1702: real time      0.1703
    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      83.82075    83.93228   -36.30317    -0.00012     0.00163     0.00000
  Hartree   134.85524   134.85998   111.77203    -0.00001    -0.00041    -0.00000
  E(xc)     -30.82748   -30.82727   -31.28675    -0.00000    -0.00001    -0.00000
  Local    -282.61018  -282.68095  -173.17636     0.00008    -0.00015    -0.00000
  n-local   -23.16320   -23.16808   -25.44220     0.00000    -0.00018    -0.00000
  augment     1.18310     1.18234     2.11334     0.00000     0.00001     0.00000
  Kinetic   116.50852   116.50087   152.15331     0.00001     0.00038     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09966    -0.06723    -0.03620    -0.00003     0.00127     0.00000
  in kB      -0.09240    -0.06234    -0.03357    -0.00003     0.00118     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.428E-04 -.718E+02 -.203E+01   -.450E-04 0.794E+02 0.230E+01   0.570E-05 -.760E+01 -.206E+00   -.427E-06 -.545E-04 -.150E-03
   -.622E+02 0.359E+02 -.203E+01   0.687E+02 -.397E+02 0.229E+01   -.656E+01 0.379E+01 -.206E+00   -.401E-04 -.155E-03 -.156E-03
   0.622E+02 0.359E+02 -.203E+01   -.687E+02 -.397E+02 0.229E+01   0.656E+01 0.379E+01 -.206E+00   0.397E-04 -.154E-03 -.156E-03
   0.908E-04 0.374E-01 0.389E+01   -.151E-03 -.653E-01 -.688E+01   -.804E-05 -.569E-02 0.281E+01   -.294E-05 -.971E-03 -.807E-03
 -----------------------------------------------------------------------------------------------
   0.448E-04 0.225E-01 -.220E+01   -.185E-13 -.150E-14 -.888E-15   -.366E-04 -.196E-01 0.220E+01   -.374E-05 -.133E-02 -.127E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76842      5.99808         0.000002     -0.005060      0.060555
      6.86918      5.26325      5.99808        -0.032735      0.019991      0.059337
      5.13082      5.26325      5.99808         0.032805      0.020030      0.059334
      6.00000      5.76536      5.96576        -0.000073     -0.034961     -0.179226
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.001636     -0.000436


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34747910 eV

  energy  without entropy=      -19.34747910  energy(sigma->0) =      -19.34747910
 d Force = 0.2291622E-04[-0.296E-04, 0.754E-04]  d Energy = 0.2337431E-04-0.458E-06
 d Force =-0.4161076E-02[-0.422E-02,-0.410E-02]  d Ewald  =-0.4161168E-02 0.926E-07
 


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


    POTLOK:  cpu time      0.2518: real time      0.2518


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


 stress matrix after NEB project (eV)
     -0.09966     -0.00003      0.00000
     -0.00003     -0.06723      0.00127
      0.00000      0.00127     -0.03620
  FORCES: max atom, RMS     0.182604    0.108428
  FORCE total and by dimension    0.216856    0.179226
  Stress total and by dimension    0.125561    0.099655
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0013
    WAVPRE:  cpu time      0.4647: real time      0.4648
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time      4.0857: real time      4.0886


--------------------------------------- Ionic step       15  -------------------------------------------




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


    POTLOK:  cpu time      0.1278: real time      0.1280
    SETDIJ:  cpu time      0.1313: 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      0.1917: real time      0.1917
    MIXING:  cpu time      0.1664: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time      0.6543: real time      0.6546

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2036395E-03  (-0.3324251E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268242 magnetization 

 Broyden mixing:
  rms(total) = 0.89098E-03    rms(broyden)= 0.86476E-03
  rms(prec ) = 0.10275E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.45155867
  -Hartree energ DENC   =      -381.48716141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98333363
  PAW double counting   =       613.13445617     -614.75737578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80533390
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34727495 eV

  energy without entropy =      -19.34727495  energy(sigma->0) =      -19.34727495


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0936
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1891: real time      0.1893
    MIXING:  cpu time      0.1670: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time      0.6296: real time      0.6299

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6630560E-06  (-0.2782374E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268258 magnetization 

 Broyden mixing:
  rms(total) = 0.71501E-03    rms(broyden)= 0.71420E-03
  rms(prec ) = 0.85288E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8402
  0.8402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.45155867
  -Hartree energ DENC   =      -381.48825516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98339179
  PAW double counting   =       613.13775344     -614.76069613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80427457
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34727429 eV

  energy without entropy =      -19.34727429  energy(sigma->0) =      -19.34727429


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    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
    --------------------------------------------
      LOOP:  cpu time      0.2737: real time      0.2738

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8530254E-06  (-0.1327147E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268258 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.45155867
  -Hartree energ DENC   =      -381.48835561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98339687
  PAW double counting   =       613.14567492     -614.76863237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80416358
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34727344 eV

  energy without entropy =      -19.34727344  energy(sigma->0) =      -19.34727344


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2632       2 -43.2559       3 -43.2559       4 -72.5369
 
 
 
 E-fermi :  -5.0213     XC(G=0):  -0.4014     alpha+bet : -0.0982

 val. band max:       -5.3202709492   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6698187522   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6504521970
 Fermi energy:        -5.0213361936

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6624      2.00000
      2     -11.7124      2.00000
      3     -11.7070      2.00000
      4      -5.3203      2.00000
      5      -0.6698      0.00000
      6       0.4079      0.00000
      7       0.6174      0.00000
      8       0.6210      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  -0.301   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
  3.646  -0.683  -0.618  -0.018   0.000
 -0.683   0.150   0.115   0.004  -0.000
 -0.618   0.115   0.105   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      0.2280: real time      0.2281
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2887: real time      0.2889
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1684: real time      0.1684
    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      83.83146    83.93890   -36.31884    -0.00012     0.00162     0.00000
  Hartree   134.85726   134.86181   111.76956    -0.00001    -0.00034    -0.00000
  E(xc)     -30.82749   -30.82729   -31.28688    -0.00000    -0.00001    -0.00000
  Local    -282.61913  -282.68785  -173.16279     0.00008    -0.00031    -0.00000
  n-local   -23.16404   -23.16874   -25.44318     0.00000    -0.00017    -0.00000
  augment     1.18311     1.18235     2.11355     0.00000     0.00000    -0.00000
  Kinetic   116.50701   116.49899   152.15817     0.00001     0.00029     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09822    -0.06822    -0.03680    -0.00003     0.00109     0.00000
  in kB      -0.09107    -0.06325    -0.03412    -0.00003     0.00101     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.400E-04 -.718E+02 -.196E+01   -.425E-04 0.794E+02 0.221E+01   0.534E-05 -.760E+01 -.199E+00   0.203E-06 0.818E-04 -.200E-02
   -.622E+02 0.359E+02 -.195E+01   0.687E+02 -.397E+02 0.221E+01   -.656E+01 0.379E+01 -.198E+00   0.490E-04 0.444E-04 -.199E-02
   0.622E+02 0.359E+02 -.195E+01   -.687E+02 -.397E+02 0.221E+01   0.656E+01 0.379E+01 -.198E+00   -.488E-04 0.442E-04 -.199E-02
   0.886E-04 0.372E-01 0.377E+01   -.148E-03 -.636E-01 -.663E+01   -.161E-04 -.918E-02 0.272E+01   0.176E-05 0.465E-03 -.211E-01
 -----------------------------------------------------------------------------------------------
   0.415E-04 0.217E-01 -.209E+01   -.888E-14 -.411E-14 0.888E-15   -.440E-04 -.229E-01 0.212E+01   0.218E-05 0.635E-03 -.271E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76845      5.99779         0.000003     -0.005357      0.057991
      6.86920      5.26324      5.99779        -0.032143      0.020116      0.056872
      5.13080      5.26324      5.99779         0.032213      0.020153      0.056869
      6.00000      5.76535      5.96663        -0.000073     -0.034913     -0.171732
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000538      0.000647


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34727344 eV

  energy  without entropy=      -19.34727344  energy(sigma->0) =      -19.34727344
 d Force =-0.2040192E-03[-0.200E-03,-0.208E-03]  d Energy =-0.2056654E-03 0.165E-05
 d Force =-0.1664784E-02[-0.152E-02,-0.181E-02]  d Ewald  =-0.1664786E-02 0.229E-08
 


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


    POTLOK:  cpu time      0.2857: real time      0.2858


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


 stress matrix after NEB project (eV)
     -0.09822     -0.00003      0.00000
     -0.00003     -0.06822      0.00109
      0.00000      0.00109     -0.03680
  FORCES: max atom, RMS     0.175245    0.104227
  FORCE total and by dimension    0.208453    0.171732
  Stress total and by dimension    0.125132    0.098223
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0012
    WAVPRE:  cpu time      0.4334: real time      0.4336
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      3.3532: real time      3.3561


--------------------------------------- Ionic step       16  -------------------------------------------




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


    POTLOK:  cpu time      0.0934: real time      0.0935
    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      0.1972: real time      0.1973
    MIXING:  cpu time      0.1657: real time      0.1657
    --------------------------------------------
      LOOP:  cpu time      0.6246: real time      0.6248

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1550991E-03  (-0.4006959E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268249 magnetization 

 Broyden mixing:
  rms(total) = 0.12760E-02    rms(broyden)= 0.12573E-02
  rms(prec ) = 0.14316E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.45597734
  -Hartree energ DENC   =      -381.49165249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98358241
  PAW double counting   =       613.15730833     -614.78028547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80560718
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34742939 eV

  energy without entropy =      -19.34742939  energy(sigma->0) =      -19.34742939


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0936
    SETDIJ:  cpu time      0.1345: real time      0.1345
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2066: real time      0.2066
    MIXING:  cpu time      0.1679: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time      0.6515: real time      0.6518

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2178966E-05  (-0.5959812E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268191 magnetization 

 Broyden mixing:
  rms(total) = 0.10064E-02    rms(broyden)= 0.10058E-02
  rms(prec ) = 0.11522E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8961
  0.8961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.45597734
  -Hartree energ DENC   =      -381.49150836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98358122
  PAW double counting   =       613.17909815     -614.80207719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80575040
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34743157 eV

  energy without entropy =      -19.34743157  energy(sigma->0) =      -19.34743157


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1091: real time      0.1092
    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
    --------------------------------------------
      LOOP:  cpu time      0.2774: real time      0.2775

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6166625E-06  (-0.2049889E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268191 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.45597734
  -Hartree energ DENC   =      -381.49202330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98361152
  PAW double counting   =       613.18126277     -614.80423520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80527175
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34743095 eV

  energy without entropy =      -19.34743095  energy(sigma->0) =      -19.34743095


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2719       2 -43.2517       3 -43.2516       4 -72.5369
 
 
 
 E-fermi :  -5.0222     XC(G=0):  -0.4020     alpha+bet : -0.0982

 val. band max:       -5.3207413966   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6697321845   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6510092121
 Fermi energy:        -5.0221960757

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6628      2.00000
      2     -11.7139      2.00000
      3     -11.7052      2.00000
      4      -5.3207      2.00000
      5      -0.6697      0.00000
      6       0.4068      0.00000
      7       0.6193      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   0.014   0.000   0.000
 -4.074  -6.942   0.028   0.001   0.000
  0.014   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
  3.649  -0.684  -0.619  -0.019  -0.000
 -0.684   0.150   0.115   0.004   0.000
 -0.619   0.115   0.105   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      0.2815: real time      0.2817
    FORLOC:  cpu time      0.0263: real time      0.0264
    FORNL :  cpu time      0.0316: real time      0.0316
    STRESS:  cpu time      0.2882: real time      0.2883
    FORCOR:  cpu time      0.1181: real time      0.1181
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1988: real time      0.1988
    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      83.82495    83.93423   -36.30324     0.00003    -0.00189    -0.00004
  Hartree   134.87269   134.84567   111.77388     0.00004    -0.00173    -0.00001
  E(xc)     -30.82734   -30.82798   -31.28702     0.00000    -0.00005    -0.00000
  Local    -282.64696  -282.65104  -173.17884    -0.00009     0.00406     0.00004
  n-local   -23.16060   -23.17238   -25.44269     0.00001    -0.00070    -0.00000
  augment     1.18331     1.18216     2.11337     0.00000     0.00005     0.00000
  Kinetic   116.49448   116.51864   152.15454    -0.00004     0.00270     0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12587    -0.03711    -0.03640    -0.00006     0.00244     0.00000
  in kB      -0.11671    -0.03441    -0.03375    -0.00005     0.00226     0.00000
  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
 -----------------------------------------------------------------------------------------------
   -.653E-04 -.719E+02 -.203E+01   0.641E-04 0.795E+02 0.229E+01   -.958E-05 -.762E+01 -.206E+00   0.314E-06 0.851E-03 0.174E-02
   -.621E+02 0.359E+02 -.203E+01   0.686E+02 -.396E+02 0.229E+01   -.656E+01 0.378E+01 -.206E+00   -.621E-03 -.184E-03 0.170E-02
   0.621E+02 0.359E+02 -.203E+01   -.686E+02 -.396E+02 0.229E+01   0.656E+01 0.378E+01 -.206E+00   0.622E-03 -.183E-03 0.170E-02
   0.305E-03 0.198E+00 0.386E+01   -.411E-03 -.269E+00 -.688E+01   0.175E-04 -.191E-02 0.281E+01   -.142E-06 -.116E-01 0.204E-01
 -----------------------------------------------------------------------------------------------
   0.459E-04 0.604E-01 -.222E+01   0.600E-14 -.142E-13 -.888E-15   -.490E-04 -.498E-01 0.220E+01   0.166E-05 -.112E-01 0.255E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76778      5.99799        -0.000010      0.032522      0.061801
      6.86965      5.26349      5.99812        -0.048796      0.025722      0.058907
      5.13035      5.26349      5.99812         0.048894      0.025790      0.058904
      6.00000      5.76551      5.96577        -0.000088     -0.084034     -0.179612
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000653      0.000135


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34743095 eV

  energy  without entropy=      -19.34743095  energy(sigma->0) =      -19.34743095
 d Force = 0.1579974E-03[ 0.140E-03, 0.176E-03]  d Energy = 0.1575144E-03 0.483E-06
 d Force =-0.4418695E-02[-0.434E-02,-0.450E-02]  d Ewald  =-0.4418673E-02-0.221E-07
 


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


    POTLOK:  cpu time      0.2541: real time      0.2542


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


 stress matrix after NEB project (eV)
     -0.12587     -0.00006      0.00000
     -0.00006     -0.03711      0.00244
      0.00000      0.00244     -0.03640
  FORCES: max atom, RMS     0.198298    0.119622
  FORCE total and by dimension    0.239243    0.179612
  Stress total and by dimension    0.136231    0.125874
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.4576: real time      0.4578
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      3.4249: real time      3.4281


--------------------------------------- Ionic step       17  -------------------------------------------




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


    POTLOK:  cpu time      0.1293: real time      0.1294
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.0370: real time      0.0371
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2037: real time      0.2037
    MIXING:  cpu time      0.1773: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time      0.6789: real time      0.6791

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3529143E-04  (-0.1359395E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268270 magnetization 

 Broyden mixing:
  rms(total) = 0.10332E-02    rms(broyden)= 0.10285E-02
  rms(prec ) = 0.11525E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.46126218
  -Hartree energ DENC   =      -381.49463719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98373871
  PAW double counting   =       613.18006941     -614.80302627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80805080
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34739628 eV

  energy without entropy =      -19.34739628  energy(sigma->0) =      -19.34739628


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1300: real time      0.1301
    SETDIJ:  cpu time      0.1414: real time      0.1415
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1900: real time      0.1900
    MIXING:  cpu time      0.1666: real time      0.1669
    --------------------------------------------
      LOOP:  cpu time      0.6770: real time      0.6774

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2444439E-05  (-0.4378669E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268312 magnetization 

 Broyden mixing:
  rms(total) = 0.80664E-03    rms(broyden)= 0.80641E-03
  rms(prec ) = 0.90862E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8281
  0.8281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.46126218
  -Hartree energ DENC   =      -381.49608490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98381787
  PAW double counting   =       613.15821050     -614.78117705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80667500
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34739872 eV

  energy without entropy =      -19.34739872  energy(sigma->0) =      -19.34739872


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1354: real time      0.1355
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3167: real time      0.3168

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7493675E-06  (-0.9619466E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268312 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.46126218
  -Hartree energ DENC   =      -381.49617375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98382271
  PAW double counting   =       613.17321196     -614.79618929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80657946
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34739797 eV

  energy without entropy =      -19.34739797  energy(sigma->0) =      -19.34739797


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2620       2 -43.2571       3 -43.2571       4 -72.5369
 
 
 
 E-fermi :  -5.0219     XC(G=0):  -0.4034     alpha+bet : -0.0982

 val. band max:       -5.3205564260   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6701842583   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6503721677
 Fermi energy:        -5.0219234577

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6630      2.00000
      2     -11.7120      2.00000
      3     -11.7078      2.00000
      4      -5.3206      2.00000
      5      -0.6702      0.00000
      6       0.4057      0.00000
      7       0.6169      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  -4.073   0.014   0.000  -0.000
 -4.073  -6.942   0.028   0.001  -0.000
  0.014   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
  3.646  -0.684  -0.617  -0.018   0.000
 -0.684   0.150   0.115   0.004  -0.000
 -0.617   0.115   0.105   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      0.2323: real time      0.2324
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2864: real time      0.2866
    FORCOR:  cpu time      0.1324: real time      0.1324
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1711: real time      0.1711
    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      83.83753    83.93344   -36.30974    -0.00011     0.00148     0.00000
  Hartree   134.85940   134.86293   111.77412    -0.00001    -0.00037    -0.00000
  E(xc)     -30.82805   -30.82769   -31.28727    -0.00000     0.00001     0.00000
  Local    -282.62576  -282.68442  -173.17481     0.00007    -0.00012    -0.00000
  n-local   -23.16520   -23.16957   -25.44354     0.00000    -0.00014    -0.00000
  augment     1.18303     1.18244     2.11349     0.00000     0.00001    -0.00000
  Kinetic   116.50957   116.50459   152.15776     0.00001     0.00035     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09588    -0.06469    -0.03639    -0.00003     0.00123     0.00000
  in kB      -0.08890    -0.05998    -0.03374    -0.00003     0.00114     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.397E-04 -.718E+02 -.200E+01   -.419E-04 0.794E+02 0.226E+01   0.555E-05 -.759E+01 -.203E+00   -.318E-07 -.929E-03 -.890E-03
   -.622E+02 0.359E+02 -.200E+01   0.687E+02 -.397E+02 0.226E+01   -.656E+01 0.379E+01 -.203E+00   0.810E-03 0.335E-03 -.815E-03
   0.622E+02 0.359E+02 -.200E+01   -.687E+02 -.397E+02 0.226E+01   0.656E+01 0.379E+01 -.203E+00   -.811E-03 0.334E-03 -.814E-03
   0.860E-04 0.187E-01 0.384E+01   -.146E-03 -.567E-01 -.678E+01   -.139E-04 -.101E-01 0.277E+01   0.209E-05 0.149E-01 -.102E-01
 -----------------------------------------------------------------------------------------------
   0.411E-04 0.645E-02 -.215E+01   0.838E-14 -.159E-13 0.000E+00   -.409E-04 -.216E-01 0.216E+01   0.705E-06 0.147E-01 -.127E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76841      5.99796         0.000003     -0.004410      0.059355
      6.86914      5.26327      5.99796        -0.030063      0.018733      0.058340
      5.13086      5.26327      5.99796         0.030132      0.018769      0.058338
      6.00000      5.76532      5.96612        -0.000072     -0.033092     -0.176033
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000512      0.000245


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34739797 eV

  energy  without entropy=      -19.34739797  energy(sigma->0) =      -19.34739797
 d Force =-0.3411281E-04[-0.578E-04,-0.104E-04]  d Energy =-0.3297970E-04-0.113E-05
 d Force =-0.5284825E-02[-0.533E-02,-0.524E-02]  d Ewald  =-0.5284844E-02 0.192E-07
 


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


    POTLOK:  cpu time      0.2570: real time      0.2571


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


 stress matrix after NEB project (eV)
     -0.09588     -0.00003      0.00000
     -0.00003     -0.06469      0.00123
      0.00000      0.00123     -0.03639
  FORCES: max atom, RMS     0.179117    0.106004
  FORCE total and by dimension    0.212007    0.176033
  Stress total and by dimension    0.121270    0.095884
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0015
    WAVPRE:  cpu time      0.4644: real time      0.4646
    FEWALD:  cpu time      0.0023: real time      0.0023
    ORTHCH:  cpu time      0.0109: real time      0.0109
     LOOP+:  cpu time      3.4899: real time      3.4930


--------------------------------------- Ionic step       18  -------------------------------------------




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


    POTLOK:  cpu time      0.1345: real time      0.1346
    SETDIJ:  cpu time      0.1394: real time      0.1394
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1899: real time      0.1900
    MIXING:  cpu time      0.1669: real time      0.1669
    --------------------------------------------
      LOOP:  cpu time      0.6677: real time      0.6679

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2085742E-03  (-0.3362465E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268114 magnetization 

 Broyden mixing:
  rms(total) = 0.87790E-03    rms(broyden)= 0.85135E-03
  rms(prec ) = 0.10065E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.45933280
  -Hartree energ DENC   =      -381.49622587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98384141
  PAW double counting   =       613.19881078     -614.82180418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80480992
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34760730 eV

  energy without entropy =      -19.34760730  energy(sigma->0) =      -19.34760730


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.1313: 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      0.1911: real time      0.1911
    MIXING:  cpu time      0.1683: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      0.6329: real time      0.6331

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2755852E-06  (-0.3037696E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268115 magnetization 

 Broyden mixing:
  rms(total) = 0.73221E-03    rms(broyden)= 0.73145E-03
  rms(prec ) = 0.86349E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7495
  0.7495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.45933280
  -Hartree energ DENC   =      -381.49483054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98376658
  PAW double counting   =       613.19974166     -614.82271233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80615342
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34760757 eV

  energy without entropy =      -19.34760757  energy(sigma->0) =      -19.34760757


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1298: real time      0.1299
    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
    --------------------------------------------
      LOOP:  cpu time      0.3103: real time      0.3105

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6432020E-06  (-0.1094667E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.45933280
  -Hartree energ DENC   =      -381.49477100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98376446
  PAW double counting   =       613.19738159     -614.82034100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80622144
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34760693 eV

  energy without entropy =      -19.34760693  energy(sigma->0) =      -19.34760693


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2630       2 -43.2562       3 -43.2562       4 -72.5369
 
 
 
 E-fermi :  -5.0217     XC(G=0):  -0.4038     alpha+bet : -0.0982

 val. band max:       -5.3209975414   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6701704644   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6508270771
 Fermi energy:        -5.0216625042

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6631      2.00000
      2     -11.7120      2.00000
      3     -11.7070      2.00000
      4      -5.3210      2.00000
      5      -0.6702      0.00000
      6       0.4049      0.00000
      7       0.6163      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  -0.301   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
  3.646  -0.683  -0.617  -0.019   0.000
 -0.683   0.150   0.115   0.004  -0.000
 -0.617   0.115   0.105   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      0.2321: real time      0.2322
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2873: real time      0.2874
    FORCOR:  cpu time      0.1172: real time      0.1173
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1678: real time      0.1678
    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      83.82651    83.92654   -36.29374    -0.00012     0.00155     0.00000
  Hartree   134.85661   134.86134   111.77656    -0.00001    -0.00034    -0.00000
  E(xc)     -30.82796   -30.82775   -31.28715    -0.00000    -0.00000    -0.00000
  Local    -282.61418  -282.67911  -173.18892     0.00008    -0.00027    -0.00000
  n-local   -23.16447   -23.16875   -25.44244     0.00000    -0.00014    -0.00000
  augment     1.18309     1.18238     2.11326     0.00000     0.00001    -0.00000
  Kinetic   116.51273   116.50458   152.15232     0.00001     0.00027     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09406    -0.06719    -0.03651    -0.00003     0.00107     0.00000
  in kB      -0.08721    -0.06229    -0.03385    -0.00003     0.00099     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.439E-04 -.718E+02 -.207E+01   -.461E-04 0.794E+02 0.234E+01   0.594E-05 -.759E+01 -.211E+00   -.126E-06 -.394E-04 0.206E-02
   -.622E+02 0.359E+02 -.207E+01   0.687E+02 -.397E+02 0.234E+01   -.656E+01 0.379E+01 -.210E+00   -.915E-04 -.241E-04 0.206E-02
   0.622E+02 0.359E+02 -.207E+01   -.687E+02 -.397E+02 0.234E+01   0.656E+01 0.379E+01 -.210E+00   0.915E-04 -.240E-04 0.206E-02
   0.891E-04 0.328E-01 0.395E+01   -.145E-03 -.551E-01 -.702E+01   -.165E-04 -.843E-02 0.287E+01   -.131E-05 -.881E-03 0.230E-01
 -----------------------------------------------------------------------------------------------
   0.459E-04 0.212E-01 -.227E+01   -.139E-14 0.192E-14 0.888E-15   -.441E-04 -.205E-01 0.224E+01   -.150E-05 -.969E-03 0.292E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76839      5.99824         0.000004     -0.005792      0.062072
      6.86911      5.26328      5.99825        -0.029570      0.018648      0.060998
      5.13089      5.26328      5.99825         0.029641      0.018685      0.060995
      6.00000      5.76532      5.96526        -0.000074     -0.031541     -0.184064
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000282     -0.000950


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34760693 eV

  energy  without entropy=      -19.34760693  energy(sigma->0) =      -19.34760693
 d Force = 0.2095034E-03[ 0.214E-03, 0.205E-03]  d Energy = 0.2089560E-03 0.547E-06
 d Force = 0.1929380E-02[ 0.207E-02, 0.179E-02]  d Ewald  = 0.1929383E-02-0.254E-08
 


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


    POTLOK:  cpu time      0.2861: real time      0.2862


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


 stress matrix after NEB project (eV)
     -0.09406     -0.00003      0.00000
     -0.00003     -0.06719      0.00107
      0.00000      0.00107     -0.03651
  FORCES: max atom, RMS     0.186747    0.110286
  FORCE total and by dimension    0.220571    0.184064
  Stress total and by dimension    0.121231    0.094064
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4349: real time      0.4350
    FEWALD:  cpu time      0.0020: real time      0.0020
    ORTHCH:  cpu time      0.0105: real time      0.0105
     LOOP+:  cpu time      3.4101: real time      3.4128


--------------------------------------- Ionic step       19  -------------------------------------------




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    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      0.1901: real time      0.1902
    MIXING:  cpu time      0.1966: real time      0.1966
    --------------------------------------------
      LOOP:  cpu time      0.6478: real time      0.6480

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3064560E-03  (-0.6021443E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268175 magnetization 

 Broyden mixing:
  rms(total) = 0.16048E-02    rms(broyden)= 0.15887E-02
  rms(prec ) = 0.18097E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.45211434
  -Hartree energ DENC   =      -381.48967868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98348995
  PAW double counting   =       613.19159223     -614.81453252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80353412
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34730111 eV

  energy without entropy =      -19.34730111  energy(sigma->0) =      -19.34730111


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1297: real time      0.1298
    SETDIJ:  cpu time      0.1319: real time      0.1319
     EDDAV:  cpu time      0.0491: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2276: real time      0.2276
    MIXING:  cpu time      0.1977: real time      0.1977
    --------------------------------------------
      LOOP:  cpu time      0.7361: real time      0.7363

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2745878E-05  (-0.9146162E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268189 magnetization 

 Broyden mixing:
  rms(total) = 0.12327E-02    rms(broyden)= 0.12321E-02
  rms(prec ) = 0.14159E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0024
  1.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.45211434
  -Hartree energ DENC   =      -381.48869187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98342942
  PAW double counting   =       613.23195295     -614.85490286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80445352
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34730386 eV

  energy without entropy =      -19.34730386  energy(sigma->0) =      -19.34730386


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1281: real time      0.1281
    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      0.2289: real time      0.2289
    MIXING:  cpu time      0.1982: real time      0.1983
    --------------------------------------------
      LOOP:  cpu time      0.7353: real time      0.7354

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2115196E-05  (-0.4372940E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268192 magnetization 

 Broyden mixing:
  rms(total) = 0.61661E-03    rms(broyden)= 0.61655E-03
  rms(prec ) = 0.69564E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5213
  1.0876  1.9551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.45211434
  -Hartree energ DENC   =      -381.48862003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98342269
  PAW double counting   =       613.21083072     -614.83378647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80451067
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34730175 eV

  energy without entropy =      -19.34730175  energy(sigma->0) =      -19.34730175


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1294: real time      0.1295
    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
    --------------------------------------------
      LOOP:  cpu time      0.2983: real time      0.2984

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5223823E-06  (-0.3419254E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268192 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.45211434
  -Hartree energ DENC   =      -381.48870874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98342670
  PAW double counting   =       613.18687930     -614.80984104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80442051
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34730227 eV

  energy without entropy =      -19.34730227  energy(sigma->0) =      -19.34730227


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2761       2 -43.2494       3 -43.2494       4 -72.5370
 
 
 
 E-fermi :  -5.0224     XC(G=0):  -0.4020     alpha+bet : -0.0982

 val. band max:       -5.3205428671   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6702046569   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6503382102
 Fermi energy:        -5.0223582157

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6626      2.00000
      2     -11.7185      2.00000
      3     -11.7005      2.00000
      4      -5.3205      2.00000
      5      -0.6702      0.00000
      6       0.4088      0.00000
      7       0.6180      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
 -2.361  -4.074   0.014   0.000   0.000
 -4.074  -6.942   0.028   0.001   0.000
  0.014   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
  3.651  -0.684  -0.620  -0.018  -0.000
 -0.684   0.150   0.115   0.004   0.000
 -0.620   0.115   0.105   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      0.2637: real time      0.2637
    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      0.1174: real time      0.1174
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1993: real time      0.1993
    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      83.71097    84.05080   -36.30970     0.00012     0.01014     0.00000
  Hartree   134.85520   134.86238   111.77151     0.00001    -0.00017     0.00000
  E(xc)     -30.82768   -30.82722   -31.28687     0.00000    -0.00000     0.00000
  Local    -282.54893  -282.75022  -173.17149    -0.00010    -0.00534    -0.00000
  n-local   -23.15823   -23.17416   -25.44273    -0.00000    -0.00051     0.00000
  augment     1.18376     1.18171     2.11345    -0.00000    -0.00005    -0.00000
  Kinetic   116.51318   116.49577   152.15561    -0.00002    -0.00021    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13813    -0.02734    -0.03662     0.00002     0.00386    -0.00000
  in kB      -0.12807    -0.02535    -0.03395     0.00002     0.00358    -0.00000
  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
 -----------------------------------------------------------------------------------------------
   -.577E-04 -.719E+02 -.201E+01   0.608E-04 0.796E+02 0.227E+01   -.774E-05 -.763E+01 -.204E+00   -.190E-06 0.629E-04 -.150E-03
   -.621E+02 0.359E+02 -.199E+01   0.686E+02 -.397E+02 0.225E+01   -.655E+01 0.379E+01 -.202E+00   0.723E-04 0.136E-03 -.146E-03
   0.621E+02 0.359E+02 -.199E+01   -.686E+02 -.397E+02 0.225E+01   0.655E+01 0.379E+01 -.202E+00   -.724E-04 0.136E-03 -.146E-03
   -.237E-04 0.168E+00 0.383E+01   0.590E-04 -.269E+00 -.678E+01   0.220E-04 -.253E-01 0.277E+01   -.175E-05 0.138E-02 -.407E-03
 -----------------------------------------------------------------------------------------------
   -.309E-04 0.721E-01 -.216E+01   0.132E-13 -.544E-14 0.888E-15   0.357E-04 -.763E-01 0.216E+01   -.206E-05 0.171E-02 -.849E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76786      5.99797        -0.000006      0.051805      0.061920
      6.86949      5.26321      5.99795        -0.055431      0.035983      0.057861
      5.13051      5.26321      5.99795         0.055381      0.035961      0.057864
      6.00000      5.76599      5.96612         0.000055     -0.123748     -0.177645
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.002530     -0.002280


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34730227 eV

  energy  without entropy=      -19.34730227  energy(sigma->0) =      -19.34730227
 d Force =-0.3069965E-03[-0.360E-03,-0.254E-03]  d Energy =-0.3046597E-03-0.234E-05
 d Force = 0.7218378E-02[ 0.720E-02, 0.723E-02]  d Ewald  = 0.7218456E-02-0.776E-07
 


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


    POTLOK:  cpu time      0.2879: real time      0.2879


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


 stress matrix after NEB project (eV)
     -0.13813      0.00002     -0.00000
      0.00002     -0.02734      0.00386
     -0.00000      0.00386     -0.03662
  FORCES: max atom, RMS     0.216498    0.131161
  FORCE total and by dimension    0.262322    0.177645
  Stress total and by dimension    0.145594    0.138128
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02000
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.4479: real time      0.4481
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      4.2926: real time      4.2955


--------------------------------------- Ionic step       20  -------------------------------------------




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


    POTLOK:  cpu time      0.1298: real time      0.1298
    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      0.2372: real time      0.2373
    MIXING:  cpu time      0.1959: real time      0.1960
    --------------------------------------------
      LOOP:  cpu time      0.7309: real time      0.7311

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2448027E-05  (-0.4354273E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268625 magnetization 

 Broyden mixing:
  rms(total) = 0.16168E-02    rms(broyden)= 0.16110E-02
  rms(prec ) = 0.18181E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47455258
  -Hartree energ DENC   =      -381.50054714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98402370
  PAW double counting   =       613.16941487     -614.79237526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81562063
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34730419 eV

  energy without entropy =      -19.34730419  energy(sigma->0) =      -19.34730419


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1269: real time      0.1270
    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      0.2239: real time      0.2240
    MIXING:  cpu time      0.1970: real time      0.1970
    --------------------------------------------
      LOOP:  cpu time      0.7162: real time      0.7164

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4111011E-05  (-0.1006588E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268621 magnetization 

 Broyden mixing:
  rms(total) = 0.12253E-02    rms(broyden)= 0.12249E-02
  rms(prec ) = 0.13942E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9182
  0.9182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47455258
  -Hartree energ DENC   =      -381.50565212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98431778
  PAW double counting   =       613.13930574     -614.76231749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81076247
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34730830 eV

  energy without entropy =      -19.34730830  energy(sigma->0) =      -19.34730830


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1281: real time      0.1281
    SETDIJ:  cpu time      0.1315: real time      0.1321
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2294: real time      0.2294
    MIXING:  cpu time      0.1986: real time      0.1986
    --------------------------------------------
      LOOP:  cpu time      0.7494: real time      0.7502

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2327735E-05  (-0.3664951E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268590 magnetization 

 Broyden mixing:
  rms(total) = 0.70047E-03    rms(broyden)= 0.70042E-03
  rms(prec ) = 0.78438E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4933
  1.2513  1.7353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47455258
  -Hartree energ DENC   =      -381.50699277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98439399
  PAW double counting   =       613.18424748     -614.80729129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80946364
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34730598 eV

  energy without entropy =      -19.34730598  energy(sigma->0) =      -19.34730598


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1273
    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
    --------------------------------------------
      LOOP:  cpu time      0.3076: real time      0.3077

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5255237E-07  (-0.2815136E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268590 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47455258
  -Hartree energ DENC   =      -381.50659655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98437595
  PAW double counting   =       613.26082901     -614.88389983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80981476
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34730592 eV

  energy without entropy =      -19.34730592  energy(sigma->0) =      -19.34730592


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2617       2 -43.2580       3 -43.2580       4 -72.5369
 
 
 
 E-fermi :  -5.0215     XC(G=0):  -0.4016     alpha+bet : -0.0982

 val. band max:       -5.3205590109   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6697646486   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6507943623
 Fermi energy:        -5.0215396387

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6634      2.00000
      2     -11.7117      2.00000
      3     -11.7092      2.00000
      4      -5.3206      2.00000
      5      -0.6698      0.00000
      6       0.4087      0.00000
      7       0.6167      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  -4.073   0.014   0.000  -0.000
 -4.073  -6.942   0.028   0.001  -0.000
  0.014   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
  3.646  -0.684  -0.617  -0.018   0.000
 -0.684   0.150   0.115   0.004  -0.000
 -0.617   0.115   0.105   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      0.2627: real time      0.2628
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    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      0.1987: real time      0.1987
    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      83.86959    83.92225   -36.31732    -0.00011     0.00097     0.00000
  Hartree   134.86516   134.86632   111.77704    -0.00000    -0.00024    -0.00000
  E(xc)     -30.82850   -30.82839   -31.28788    -0.00000    -0.00000     0.00000
  Local    -282.65097  -282.68207  -173.17317     0.00007    -0.00008     0.00000
  n-local   -23.16813   -23.17075   -25.44520     0.00001    -0.00011    -0.00000
  augment     1.18299     1.18254     2.11365     0.00000     0.00001     0.00000
  Kinetic   116.51156   116.50928   152.16339     0.00001     0.00017     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08470    -0.06723    -0.03589    -0.00004     0.00072     0.00001
  in kB      -0.07853    -0.06233    -0.03327    -0.00003     0.00067     0.00001
  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
 -----------------------------------------------------------------------------------------------
   0.399E-04 -.718E+02 -.196E+01   -.409E-04 0.794E+02 0.222E+01   0.557E-05 -.759E+01 -.199E+00   -.289E-06 -.186E-05 -.272E-03
   -.622E+02 0.359E+02 -.196E+01   0.687E+02 -.397E+02 0.222E+01   -.657E+01 0.379E+01 -.199E+00   0.191E-03 -.179E-03 -.275E-03
   0.622E+02 0.359E+02 -.196E+01   -.687E+02 -.397E+02 0.222E+01   0.657E+01 0.379E+01 -.199E+00   -.191E-03 -.179E-03 -.275E-03
   0.890E-04 0.168E-01 0.376E+01   -.149E-03 -.319E-01 -.666E+01   -.181E-04 -.270E-02 0.272E+01   0.400E-05 0.804E-03 -.193E-02
 -----------------------------------------------------------------------------------------------
   0.423E-04 0.112E-01 -.212E+01   0.101E-13 -.754E-14 0.000E+00   -.455E-04 -.101E-01 0.213E+01   0.380E-05 0.444E-03 -.275E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76843      5.99782         0.000004     -0.011499      0.058287
      6.86908      5.26331      5.99782        -0.024434      0.014412      0.057746
      5.13092      5.26331      5.99782         0.024504      0.014448      0.057745
      6.00000      5.76521      5.96655        -0.000074     -0.017362     -0.173778
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.001597     -0.000508


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34730592 eV

  energy  without entropy=      -19.34730592  energy(sigma->0) =      -19.34730592
 d Force = 0.4100159E-05[-0.693E-04, 0.775E-04]  d Energy = 0.3656368E-05 0.444E-06
 d Force =-0.2243817E-01[-0.226E-01,-0.223E-01]  d Ewald  =-0.2243824E-01 0.707E-07
 


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


    POTLOK:  cpu time      0.2849: real time      0.2850


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


 stress matrix after NEB project (eV)
     -0.08470     -0.00004      0.00001
     -0.00004     -0.06723      0.00072
      0.00001      0.00072     -0.03589
  FORCES: max atom, RMS     0.174643    0.102850
  FORCE total and by dimension    0.205701    0.173778
  Stress total and by dimension    0.113940    0.084700
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0015
    WAVPRE:  cpu time      0.4573: real time      0.4574
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      4.3871: real time      4.3905


--------------------------------------- Ionic step       21  -------------------------------------------




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


    POTLOK:  cpu time      0.1276: real time      0.1277
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      0.0368: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2256: real time      0.2257
    MIXING:  cpu time      0.1959: real time      0.1959
    --------------------------------------------
      LOOP:  cpu time      0.7173: real time      0.7176

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1974378E-03  (-0.3322167E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268822 magnetization 

 Broyden mixing:
  rms(total) = 0.88901E-03    rms(broyden)= 0.86290E-03
  rms(prec ) = 0.10285E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47623046
  -Hartree energ DENC   =      -381.50727185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98439980
  PAW double counting   =       613.27861550     -614.90169845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81063166
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34710854 eV

  energy without entropy =      -19.34710854  energy(sigma->0) =      -19.34710854


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1280
    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      0.2280: real time      0.2280
    MIXING:  cpu time      0.1967: real time      0.1968
    --------------------------------------------
      LOOP:  cpu time      0.7328: real time      0.7330

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9902407E-06  (-0.2579353E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268772 magnetization 

 Broyden mixing:
  rms(total) = 0.70993E-03    rms(broyden)= 0.70908E-03
  rms(prec ) = 0.85054E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8707
  0.8707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47623046
  -Hartree energ DENC   =      -381.50852935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98446724
  PAW double counting   =       613.27973105     -614.90284237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80941224
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34710755 eV

  energy without entropy =      -19.34710755  energy(sigma->0) =      -19.34710755


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1437: real time      0.1438
    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      0.3238: real time      0.3240

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9559984E-06  (-0.1417005E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268772 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47623046
  -Hartree energ DENC   =      -381.50849260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98446429
  PAW double counting   =       613.28757003     -614.91069241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80943403
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34710659 eV

  energy without entropy =      -19.34710659  energy(sigma->0) =      -19.34710659


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2615       2 -43.2583       3 -43.2583       4 -72.5367
 
 
 
 E-fermi :  -5.0207     XC(G=0):  -0.4009     alpha+bet : -0.0982

 val. band max:       -5.3201131677   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6692582833   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6508548844
 Fermi energy:        -5.0207353143

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6632      2.00000
      2     -11.7118      2.00000
      3     -11.7096      2.00000
      4      -5.3201      2.00000
      5      -0.6693      0.00000
      6       0.4080      0.00000
      7       0.6177      0.00000
      8       0.6221      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
  3.646  -0.683  -0.617  -0.017   0.000
 -0.683   0.150   0.115   0.004  -0.000
 -0.617   0.115   0.105   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      0.3188: real time      0.3188
    FORLOC:  cpu time      0.0264: real time      0.0264
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2889: real time      0.2889
    FORCOR:  cpu time      0.1170: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1982: real time      0.1982
    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      83.88230    83.92637   -36.33247    -0.00011     0.00077     0.00000
  Hartree   134.86702   134.86742   111.77428    -0.00000    -0.00019    -0.00000
  E(xc)     -30.82853   -30.82847   -31.28805    -0.00000    -0.00000    -0.00000
  Local    -282.66121  -282.68644  -173.15995     0.00007    -0.00012     0.00000
  n-local   -23.16888   -23.17128   -25.44602     0.00000    -0.00010    -0.00000
  augment     1.18297     1.18253     2.11384     0.00000     0.00001     0.00000
  Kinetic   116.50932   116.50737   152.16760     0.00001     0.00013     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08341    -0.06889    -0.03717    -0.00003     0.00051     0.00000
  in kB      -0.07733    -0.06388    -0.03447    -0.00003     0.00047     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.365E-04 -.718E+02 -.189E+01   -.385E-04 0.794E+02 0.214E+01   0.490E-05 -.759E+01 -.192E+00   -.110E-06 0.629E-04 -.197E-02
   -.622E+02 0.359E+02 -.189E+01   0.687E+02 -.397E+02 0.214E+01   -.657E+01 0.379E+01 -.192E+00   0.399E-04 0.194E-04 -.196E-02
   0.622E+02 0.359E+02 -.189E+01   -.687E+02 -.397E+02 0.214E+01   0.657E+01 0.379E+01 -.192E+00   -.400E-04 0.195E-04 -.196E-02
   0.952E-04 0.175E-01 0.364E+01   -.153E-03 -.297E-01 -.641E+01   -.141E-04 -.479E-02 0.263E+01   -.563E-06 0.370E-03 -.204E-01
 -----------------------------------------------------------------------------------------------
   0.437E-04 0.109E-01 -.202E+01   -.569E-14 -.354E-14 -.178E-14   -.426E-04 -.119E-01 0.205E+01   -.755E-06 0.472E-03 -.263E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76846      5.99753         0.000003     -0.011992      0.055798
      6.86910      5.26331      5.99753        -0.023586      0.014205      0.055304
      5.13090      5.26331      5.99753         0.023656      0.014242      0.055302
      6.00000      5.76519      5.96741        -0.000073     -0.016455     -0.166404
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000497      0.000512


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34710659 eV

  energy  without entropy=      -19.34710659  energy(sigma->0) =      -19.34710659
 d Force =-0.1974274E-03[-0.193E-03,-0.202E-03]  d Energy =-0.1993315E-03 0.190E-05
 d Force =-0.1677873E-02[-0.154E-02,-0.182E-02]  d Ewald  =-0.1677875E-02 0.225E-08
 


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


    POTLOK:  cpu time      0.2859: real time      0.2859


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


 stress matrix after NEB project (eV)
     -0.08341     -0.00003      0.00000
     -0.00003     -0.06889      0.00051
      0.00000      0.00051     -0.03717
  FORCES: max atom, RMS     0.167216    0.098559
  FORCE total and by dimension    0.197119    0.166404
  Stress total and by dimension    0.114392    0.083408
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4554: real time      0.4556
    FEWALD:  cpu time      0.0021: real time      0.0020
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      3.7089: real time      3.7117


--------------------------------------- Ionic step       22  -------------------------------------------




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


    POTLOK:  cpu time      0.1279: real time      0.1280
    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      0.2283: real time      0.2284
    MIXING:  cpu time      0.1954: real time      0.1954
    --------------------------------------------
      LOOP:  cpu time      0.7199: real time      0.7201

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1086125E-03  (-0.6101852E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268089 magnetization 

 Broyden mixing:
  rms(total) = 0.16335E-02    rms(broyden)= 0.16177E-02
  rms(prec ) = 0.18485E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.44765291
  -Hartree energ DENC   =      -381.49397676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98373680
  PAW double counting   =       613.29848472     -614.92162163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79473987
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34721616 eV

  energy without entropy =      -19.34721616  energy(sigma->0) =      -19.34721616


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1279
    SETDIJ:  cpu time      0.1312: 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      0.2298: real time      0.2298
    MIXING:  cpu time      0.1970: real time      0.1970
    --------------------------------------------
      LOOP:  cpu time      0.7352: real time      0.7354

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3502656E-05  (-0.9958169E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268177 magnetization 

 Broyden mixing:
  rms(total) = 0.12544E-02    rms(broyden)= 0.12539E-02
  rms(prec ) = 0.14370E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9507
  0.9507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.44765291
  -Hartree energ DENC   =      -381.48637689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98331196
  PAW double counting   =       613.29194779     -614.91499911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80200400
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34721966 eV

  energy without entropy =      -19.34721966  energy(sigma->0) =      -19.34721966


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1270: real time      0.1272
    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      0.2267: real time      0.2269
    MIXING:  cpu time      0.1975: real time      0.1975
    --------------------------------------------
      LOOP:  cpu time      0.7309: real time      0.7312

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1629479E-05  (-0.3883083E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268202 magnetization 

 Broyden mixing:
  rms(total) = 0.66443E-03    rms(broyden)= 0.66438E-03
  rms(prec ) = 0.74809E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5282
  1.0760  1.9805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.44765291
  -Hartree energ DENC   =      -381.48567949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98326896
  PAW double counting   =       613.24025266     -614.86326483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80269592
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34721803 eV

  energy without entropy =      -19.34721803  energy(sigma->0) =      -19.34721803


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1277
    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      0.2214: real time      0.2215
    MIXING:  cpu time      0.1996: real time      0.1996
    --------------------------------------------
      LOOP:  cpu time      0.7168: real time      0.7171

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1288778E-05  (-0.3824869E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268185 magnetization 

 Broyden mixing:
  rms(total) = 0.13187E-03    rms(broyden)= 0.13181E-03
  rms(prec ) = 0.14579E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4817
  2.0041  0.9912  1.4499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.44765291
  -Hartree energ DENC   =      -381.48551561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98325136
  PAW double counting   =       613.18252351     -614.80549979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80287937
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34721932 eV

  energy without entropy =      -19.34721932  energy(sigma->0) =      -19.34721932


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1299: real time      0.1299
    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
    --------------------------------------------
      LOOP:  cpu time      0.3101: real time      0.3102

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5521701E-06  (-0.7066276E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268185 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.44765291
  -Hartree energ DENC   =      -381.48561040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98325442
  PAW double counting   =       613.15794864     -614.78091472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80279840
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34721988 eV

  energy without entropy =      -19.34721988  energy(sigma->0) =      -19.34721988


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2739       2 -43.2502       3 -43.2501       4 -72.5368
 
 
 
 E-fermi :  -5.0222     XC(G=0):  -0.4036     alpha+bet : -0.0982

 val. band max:       -5.3202735941   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6701665356   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6501070585
 Fermi energy:        -5.0222347838

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6622      2.00000
      2     -11.7173      2.00000
      3     -11.7016      2.00000
      4      -5.3203      2.00000
      5      -0.6702      0.00000
      6       0.4040      0.00000
      7       0.6179      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
 -2.361  -4.074   0.014   0.000  -0.000
 -4.074  -6.942   0.028   0.001  -0.000
  0.014   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
  3.650  -0.684  -0.620  -0.018   0.000
 -0.684   0.150   0.115   0.004  -0.000
 -0.620   0.115   0.105   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      0.2610: real time      0.2610
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2889: real time      0.2889
    FORCOR:  cpu time      0.1321: real time      0.1322
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.2028: real time      0.2028
    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      83.73564    84.02952   -36.31754    -0.00035     0.00566     0.00008
  Hartree   134.85588   134.86068   111.76860    -0.00004    -0.00075     0.00001
  E(xc)     -30.82743   -30.82705   -31.28671    -0.00000    -0.00001     0.00000
  Local    -282.56503  -282.73589  -173.16246     0.00028    -0.00178    -0.00007
  n-local   -23.15877   -23.17291   -25.44272     0.00001    -0.00052     0.00000
  augment     1.18363     1.18183     2.11351     0.00000    -0.00002    -0.00000
  Kinetic   116.50857   116.49544   152.15664     0.00006     0.00080    -0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13391    -0.03477    -0.03707    -0.00004     0.00338     0.00000
  in kB      -0.12416    -0.03224    -0.03437    -0.00004     0.00314     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.173E-03 -.719E+02 -.197E+01   -.181E-03 0.796E+02 0.223E+01   0.234E-04 -.762E+01 -.200E+00   -.760E-07 -.104E-03 0.967E-04
   -.621E+02 0.359E+02 -.196E+01   0.686E+02 -.397E+02 0.221E+01   -.655E+01 0.379E+01 -.198E+00   -.599E-05 -.807E-05 0.999E-04
   0.621E+02 0.359E+02 -.196E+01   -.686E+02 -.397E+02 0.221E+01   0.655E+01 0.379E+01 -.198E+00   0.571E-05 -.811E-05 0.999E-04
   0.172E-04 0.151E+00 0.376E+01   -.939E-04 -.240E+00 -.666E+01   -.583E-04 -.197E-01 0.272E+01   -.883E-07 0.359E-03 0.173E-03
 -----------------------------------------------------------------------------------------------
   0.859E-04 0.645E-01 -.213E+01   0.762E-14 -.636E-14 0.000E+00   -.853E-04 -.652E-01 0.213E+01   -.447E-06 0.238E-03 0.470E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76797      5.99780         0.000016      0.041441      0.060142
      6.86949      5.26321      5.99782        -0.052554      0.033272      0.056610
      5.13051      5.26321      5.99782         0.052673      0.033322      0.056604
      6.00000      5.76587      5.96655        -0.000135     -0.108034     -0.173356
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000429     -0.000188


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34721988 eV

  energy  without entropy=      -19.34721988  energy(sigma->0) =      -19.34721988
 d Force = 0.1110890E-03[ 0.578E-04, 0.164E-03]  d Energy = 0.1132826E-03-0.219E-05
 d Force = 0.2857749E-01[ 0.286E-01, 0.286E-01]  d Ewald  = 0.2857755E-01-0.601E-07
 


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


    POTLOK:  cpu time      0.2893: real time      0.2894


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


 stress matrix after NEB project (eV)
     -0.13391     -0.00004      0.00000
     -0.00004     -0.03477      0.00339
      0.00000      0.00338     -0.03707
  FORCES: max atom, RMS     0.204264    0.123714
  FORCE total and by dimension    0.247428    0.173356
  Stress total and by dimension    0.143315    0.133913
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02200
 OPT: FIRE, alpha         0.09900


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


      MLFF:  cpu time      0.0006: real time      0.0017
    WAVPRE:  cpu time      0.4474: real time      0.4476
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      5.1066: real time      5.1102


--------------------------------------- Ionic step       23  -------------------------------------------




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


    POTLOK:  cpu time      0.1295: real time      0.1296
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0372: real time      0.0372
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2240: real time      0.2241
    MIXING:  cpu time      0.1962: real time      0.1962
    --------------------------------------------
      LOOP:  cpu time      0.7182: real time      0.7183

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3273236E-04  (-0.5500149E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269153 magnetization 

 Broyden mixing:
  rms(total) = 0.18442E-02    rms(broyden)= 0.18371E-02
  rms(prec ) = 0.20869E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.49163721
  -Hartree energ DENC   =      -381.50846409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98441207
  PAW double counting   =       613.14647868     -614.76943807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82506007
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34718659 eV

  energy without entropy =      -19.34718659  energy(sigma->0) =      -19.34718659


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1277
    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      0.2208: real time      0.2209
    MIXING:  cpu time      0.1966: real time      0.1967
    --------------------------------------------
      LOOP:  cpu time      0.7257: real time      0.7259

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2836524E-05  (-0.1079157E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268988 magnetization 

 Broyden mixing:
  rms(total) = 0.13398E-02    rms(broyden)= 0.13394E-02
  rms(prec ) = 0.15257E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0234
  1.0234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.49163721
  -Hartree energ DENC   =      -381.51937803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98503135
  PAW double counting   =       613.16031999     -614.78340121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81464641
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34718943 eV

  energy without entropy =      -19.34718943  energy(sigma->0) =      -19.34718943


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1281
    SETDIJ:  cpu time      0.1313: 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      0.2264: real time      0.2265
    MIXING:  cpu time      0.1983: real time      0.1983
    --------------------------------------------
      LOOP:  cpu time      0.7458: real time      0.7461

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2887657E-05  (-0.5093598E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268915 magnetization 

 Broyden mixing:
  rms(total) = 0.67424E-03    rms(broyden)= 0.67419E-03
  rms(prec ) = 0.75118E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5264
  1.1293  1.9234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.49163721
  -Hartree energ DENC   =      -381.52118784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98513763
  PAW double counting   =       613.24213904     -614.86527613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81288412
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34718654 eV

  energy without entropy =      -19.34718654  energy(sigma->0) =      -19.34718654


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1282: real time      0.1283
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3087: real time      0.3088

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3346270E-06  (-0.3359151E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.49163721
  -Hartree energ DENC   =      -381.52081356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98512693
  PAW double counting   =       613.33200846     -614.95517796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81321562
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34718687 eV

  energy without entropy =      -19.34718687  energy(sigma->0) =      -19.34718687


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2593       2 -43.2603       3 -43.2603       4 -72.5367
 
 
 
 E-fermi :  -5.0215     XC(G=0):  -0.4023     alpha+bet : -0.0982

 val. band max:       -5.3204071196   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6696117893   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6507953302
 Fermi energy:        -5.0215378273

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6640      2.00000
      2     -11.7117      2.00000
      3     -11.7106      2.00000
      4      -5.3204      2.00000
      5      -0.6696      0.00000
      6       0.4072      0.00000
      7       0.6167      0.00000
      8       0.6213      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
  3.645  -0.683  -0.617  -0.017   0.000
 -0.683   0.150   0.115   0.004  -0.000
 -0.617   0.115   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      0.2661: real time      0.2661
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2880: real time      0.2880
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.2000: real time      0.2001
    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      83.92010    83.89835   -36.32684    -0.00009     0.00009     0.00000
  Hartree   134.87225   134.86911   111.77996    -0.00000    -0.00002    -0.00000
  E(xc)     -30.82920   -30.82926   -31.28870    -0.00000     0.00000    -0.00000
  Local    -282.68954  -282.67090  -173.17105     0.00006    -0.00008     0.00000
  n-local   -23.17204   -23.17186   -25.44706     0.00000     0.00000    -0.00000
  augment     1.18281     1.18272     2.11384     0.00000     0.00001     0.00000
  Kinetic   116.51175   116.51580   152.16939     0.00001    -0.00008     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07026    -0.07245    -0.03688    -0.00003    -0.00006     0.00000
  in kB      -0.06514    -0.06717    -0.03419    -0.00003    -0.00006     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.306E-04 -.718E+02 -.192E+01   -.321E-04 0.794E+02 0.217E+01   0.408E-05 -.759E+01 -.195E+00   -.141E-06 -.337E-04 -.174E-03
   -.622E+02 0.359E+02 -.192E+01   0.688E+02 -.397E+02 0.217E+01   -.657E+01 0.379E+01 -.195E+00   0.990E-05 -.180E-03 -.181E-03
   0.622E+02 0.359E+02 -.192E+01   -.688E+02 -.397E+02 0.217E+01   0.657E+01 0.379E+01 -.195E+00   -.969E-05 -.180E-03 -.181E-03
   0.837E-04 -.664E-02 0.368E+01   -.132E-03 0.111E-01 -.651E+01   -.116E-04 0.233E-02 0.266E+01   -.120E-05 -.996E-03 -.923E-03
 -----------------------------------------------------------------------------------------------
   0.386E-04 0.348E-04 -.208E+01   0.467E-15 0.454E-14 0.000E+00   -.363E-04 0.312E-02 0.208E+01   -.114E-05 -.139E-02 -.146E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76849      5.99764         0.000002     -0.022150      0.056622
      6.86899      5.26338      5.99764        -0.015798      0.008402      0.056816
      5.13101      5.26338      5.99764         0.015858      0.008434      0.056814
      6.00000      5.76502      5.96709        -0.000062      0.005314     -0.170252
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.001763     -0.000877


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34718687 eV

  energy  without entropy=      -19.34718687  energy(sigma->0) =      -19.34718687
 d Force =-0.3374892E-04[-0.120E-03, 0.523E-04]  d Energy =-0.3300104E-04-0.748E-06
 d Force =-0.4398422E-01[-0.442E-01,-0.438E-01]  d Ewald  =-0.4398430E-01 0.756E-07
 


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


    POTLOK:  cpu time      0.2869: real time      0.2871


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


 stress matrix after NEB project (eV)
     -0.07026     -0.00003      0.00000
     -0.00003     -0.07245     -0.00006
      0.00000     -0.00006     -0.03688
  FORCES: max atom, RMS     0.170335    0.099762
  FORCE total and by dimension    0.199523    0.170252
  Stress total and by dimension    0.107447    0.072446
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0014
    WAVPRE:  cpu time      0.4490: real time      0.4491
    FEWALD:  cpu time      0.0020: real time      0.0020
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time      4.3776: real time      4.3806


--------------------------------------- Ionic step       24  -------------------------------------------




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


    POTLOK:  cpu time      0.1281: real time      0.1282
    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      0.2219: real time      0.2220
    MIXING:  cpu time      0.1968: real time      0.1968
    --------------------------------------------
      LOOP:  cpu time      0.7152: real time      0.7155

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1928155E-03  (-0.3327666E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269168 magnetization 

 Broyden mixing:
  rms(total) = 0.88907E-03    rms(broyden)= 0.86300E-03
  rms(prec ) = 0.10305E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.49277207
  -Hartree energ DENC   =      -381.52074392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98511292
  PAW double counting   =       613.36966608     -614.99285489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81419367
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34699372 eV

  energy without entropy =      -19.34699372  energy(sigma->0) =      -19.34699372


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1297: real time      0.1298
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0368: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2235: real time      0.2236
    MIXING:  cpu time      0.1971: real time      0.1971
    --------------------------------------------
      LOOP:  cpu time      0.7183: real time      0.7186

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1168198E-05  (-0.2356583E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269138 magnetization 

 Broyden mixing:
  rms(total) = 0.70326E-03    rms(broyden)= 0.70235E-03
  rms(prec ) = 0.82845E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8746
  0.8746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.49277207
  -Hartree energ DENC   =      -381.52165423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98516244
  PAW double counting   =       613.37463568     -614.99785241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81330377
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34699256 eV

  energy without entropy =      -19.34699256  energy(sigma->0) =      -19.34699256


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1278
    SETDIJ:  cpu time      0.1321: real time      0.1321
     EDDAV:  cpu time      0.0372: real time      0.0372
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2970: real time      0.2971

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6641512E-06  (-0.1279428E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269138 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.49277207
  -Hartree energ DENC   =      -381.52194793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98517704
  PAW double counting   =       613.38394900     -615.00718035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81300939
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34699189 eV

  energy without entropy =      -19.34699189  energy(sigma->0) =      -19.34699189


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2591       2 -43.2605       3 -43.2605       4 -72.5366
 
 
 
 E-fermi :  -5.0209     XC(G=0):  -0.4012     alpha+bet : -0.0982

 val. band max:       -5.3200155535   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6692026173   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6508129362
 Fermi energy:        -5.0209247955

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6638      2.00000
      2     -11.7120      2.00000
      3     -11.7107      2.00000
      4      -5.3200      2.00000
      5      -0.6692      0.00000
      6       0.4081      0.00000
      7       0.6174      0.00000
      8       0.6220      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
  3.645  -0.683  -0.617  -0.017   0.000
 -0.683   0.150   0.115   0.004  -0.000
 -0.617   0.115   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      0.2688: real time      0.2688
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0315: real time      0.0315
    STRESS:  cpu time      0.2891: real time      0.2893
    FORCOR:  cpu time      0.1176: real time      0.1176
    FORHAR:  cpu time      0.0347: real time      0.0348
    MIXING:  cpu time      0.1977: 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      83.93074    83.90365   -36.34164    -0.00009     0.00000     0.00000
  Hartree   134.87438   134.87051   111.77751    -0.00000     0.00001    -0.00000
  E(xc)     -30.82919   -30.82930   -31.28883    -0.00000     0.00000    -0.00000
  Local    -282.69886  -282.67617  -173.15809     0.00006    -0.00007     0.00000
  n-local   -23.17272   -23.17244   -25.44793     0.00000    -0.00000    -0.00000
  augment     1.18282     1.18273     2.11403     0.00000     0.00001     0.00000
  Kinetic   116.50977   116.51426   152.17398     0.00001    -0.00010     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06946    -0.07316    -0.03737    -0.00003    -0.00014     0.00000
  in kB      -0.06441    -0.06784    -0.03465    -0.00003    -0.00013     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.297E-04 -.718E+02 -.184E+01   -.316E-04 0.794E+02 0.209E+01   0.396E-05 -.759E+01 -.187E+00   0.117E-06 0.108E-03 -.190E-02
   -.622E+02 0.359E+02 -.184E+01   0.688E+02 -.397E+02 0.209E+01   -.657E+01 0.379E+01 -.187E+00   0.538E-04 0.326E-04 -.190E-02
   0.622E+02 0.359E+02 -.184E+01   -.688E+02 -.397E+02 0.209E+01   0.657E+01 0.379E+01 -.187E+00   -.537E-04 0.325E-04 -.190E-02
   0.844E-04 -.653E-02 0.356E+01   -.136E-03 0.105E-01 -.626E+01   -.123E-04 0.267E-03 0.256E+01   0.568E-06 0.327E-03 -.198E-01
 -----------------------------------------------------------------------------------------------
   0.367E-04 -.196E-02 -.197E+01   0.984E-14 0.569E-14 0.000E+00   -.376E-04 0.902E-03 0.200E+01   0.813E-06 0.500E-03 -.255E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76852      5.99735         0.000002     -0.021902      0.054270
      6.86902      5.26337      5.99735        -0.015696      0.008596      0.054443
      5.13098      5.26337      5.99735         0.015756      0.008628      0.054441
      6.00000      5.76501      5.96795        -0.000063      0.004678     -0.163154
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000559     -0.000378


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34699189 eV

  energy  without entropy=      -19.34699189  energy(sigma->0) =      -19.34699189
 d Force =-0.1938305E-03[-0.190E-03,-0.198E-03]  d Energy =-0.1949825E-03 0.115E-05
 d Force =-0.1134864E-02[-0.993E-03,-0.128E-02]  d Ewald  =-0.1134865E-02 0.176E-08
 


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


    POTLOK:  cpu time      0.2905: real time      0.2906


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


 stress matrix after NEB project (eV)
     -0.06946     -0.00003      0.00000
     -0.00003     -0.07316     -0.00014
      0.00000     -0.00014     -0.03737
  FORCES: max atom, RMS     0.163221    0.095704
  FORCE total and by dimension    0.191407    0.163154
  Stress total and by dimension    0.107587    0.073163
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4630: real time      0.4631
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      3.6296: real time      3.6324


--------------------------------------- Ionic step       25  -------------------------------------------




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


    POTLOK:  cpu time      0.1290: real time      0.1291
    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      0.2289: real time      0.2290
    MIXING:  cpu time      0.1954: real time      0.1954
    --------------------------------------------
      LOOP:  cpu time      0.7206: real time      0.7208

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1488311E-03  (-0.6393141E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3270028 magnetization 

 Broyden mixing:
  rms(total) = 0.15190E-02    rms(broyden)= 0.15014E-02
  rms(prec ) = 0.17346E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54005184
  -Hartree energ DENC   =      -381.54832860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98654195
  PAW double counting   =       613.39686173     -615.02010911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83540687
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34714139 eV

  energy without entropy =      -19.34714139  energy(sigma->0) =      -19.34714139


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1342: real time      0.1343
    SETDIJ:  cpu time      0.1324: real time      0.1324
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2302: real time      0.2302
    MIXING:  cpu time      0.2040: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time      0.7377: real time      0.7379

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1990405E-05  (-0.8318875E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269802 magnetization 

 Broyden mixing:
  rms(total) = 0.11458E-02    rms(broyden)= 0.11451E-02
  rms(prec ) = 0.13161E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0601
  1.0601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54005184
  -Hartree energ DENC   =      -381.55738574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98707076
  PAW double counting   =       613.46328620     -615.08664880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82676532
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34714338 eV

  energy without entropy =      -19.34714338  energy(sigma->0) =      -19.34714338


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1288: real time      0.1289
    SETDIJ:  cpu time      0.1310: real time      0.1311
     EDDAV:  cpu time      0.0374: real time      0.0374
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2315: real time      0.2316
    MIXING:  cpu time      0.1987: real time      0.1987
    --------------------------------------------
      LOOP:  cpu time      0.7275: real time      0.7277

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1171430E-05  (-0.4370788E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269670 magnetization 

 Broyden mixing:
  rms(total) = 0.55406E-03    rms(broyden)= 0.55398E-03
  rms(prec ) = 0.62510E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5150
  1.1634  1.8667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54005184
  -Hartree energ DENC   =      -381.56089568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98727436
  PAW double counting   =       613.53936528     -615.16277317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82341250
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34714221 eV

  energy without entropy =      -19.34714221  energy(sigma->0) =      -19.34714221


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1362: real time      0.1363
    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
    --------------------------------------------
      LOOP:  cpu time      0.3165: real time      0.3167

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9813661E-06  (-0.2975011E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269670 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54005184
  -Hartree energ DENC   =      -381.56009886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98723747
  PAW double counting   =       613.60396889     -615.22738016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82417004
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34714319 eV

  energy without entropy =      -19.34714319  energy(sigma->0) =      -19.34714319


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2487       2 -43.2686       3 -43.2687       4 -72.5365
 
 
 
 E-fermi :  -5.0222     XC(G=0):  -0.4045     alpha+bet : -0.0982

 val. band max:       -5.3207226244   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6691380834   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6515845410
 Fermi energy:        -5.0222075522

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6660      2.00000
      2     -11.7214      2.00000
      3     -11.7040      2.00000
      4      -5.3207      2.00000
      5      -0.6691      0.00000
      6       0.4033      0.00000
      7       0.6172      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  -4.073   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
  3.642  -0.683  -0.615  -0.017  -0.000
 -0.683   0.150   0.115   0.004   0.000
 -0.615   0.115   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      0.2636: real time      0.2636
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2880: real time      0.2881
    FORCOR:  cpu time      0.1176: real time      0.1176
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1994: real time      0.1995
    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      84.11662    83.75011   -36.32671     0.00029     0.00007    -0.00005
  Hartree   134.90068   134.86522   111.79409     0.00002     0.00140    -0.00001
  E(xc)     -30.83096   -30.83205   -31.29091     0.00000     0.00003    -0.00000
  Local    -282.84552  -282.57045  -173.19012    -0.00019    -0.00269     0.00004
  n-local   -23.18352   -23.17295   -25.45116    -0.00001     0.00034     0.00000
  augment     1.18203     1.18357     2.11406    -0.00000     0.00001     0.00000
  Kinetic   116.50400   116.55145   152.17998    -0.00002    -0.00188     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02307    -0.09150    -0.03716     0.00008    -0.00270    -0.00001
  in kB      -0.02139    -0.08484    -0.03446     0.00007    -0.00251    -0.00001
  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
 -----------------------------------------------------------------------------------------------
   -.105E-03 -.717E+02 -.192E+01   0.112E-03 0.792E+02 0.216E+01   -.139E-04 -.757E+01 -.194E+00   -.628E-06 0.542E-04 0.152E-03
   -.623E+02 0.359E+02 -.192E+01   0.689E+02 -.397E+02 0.217E+01   -.659E+01 0.380E+01 -.195E+00   -.751E-05 -.324E-04 0.164E-03
   0.623E+02 0.359E+02 -.192E+01   -.689E+02 -.397E+02 0.217E+01   0.659E+01 0.380E+01 -.195E+00   0.690E-05 -.322E-04 0.164E-03
   -.212E-03 -.690E-01 0.368E+01   0.358E-03 0.133E+00 -.651E+01   0.453E-04 0.269E-01 0.266E+01   -.500E-05 -.282E-03 0.640E-03
 -----------------------------------------------------------------------------------------------
   -.103E-03 -.516E-01 -.208E+01   0.191E-13 0.588E-14 0.888E-15   0.114E-03 0.530E-01 0.208E+01   -.623E-05 -.292E-03 0.112E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76858      5.99767        -0.000009     -0.062579      0.054746
      6.86880      5.26374      5.99762         0.011220     -0.013587      0.057631
      5.13120      5.26374      5.99762        -0.011396     -0.013678      0.057639
      6.00000      5.76421      5.96709         0.000185      0.089844     -0.170016
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.001053      0.001244


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34714319 eV

  energy  without entropy=      -19.34714319  energy(sigma->0) =      -19.34714319
 d Force = 0.1498479E-03[ 0.104E-03, 0.195E-03]  d Energy = 0.1512956E-03-0.145E-05
 d Force =-0.4727966E-01[-0.472E-01,-0.473E-01]  d Ewald  =-0.4727977E-01 0.102E-06
 


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


    POTLOK:  cpu time      0.2896: real time      0.2899


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


 stress matrix after NEB project (eV)
     -0.02307      0.00008     -0.00001
      0.00008     -0.09150     -0.00270
     -0.00001     -0.00270     -0.03716
  FORCES: max atom, RMS     0.192295    0.113095
  FORCE total and by dimension    0.226189    0.170016
  Stress total and by dimension    0.101495    0.091505
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02420
 OPT: FIRE, alpha         0.09801


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


      MLFF:  cpu time      0.0007: real time      0.0017
    WAVPRE:  cpu time      0.4558: real time      0.4559
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0120: real time      0.0120
     LOOP+:  cpu time      4.3893: real time      4.3924


--------------------------------------- Ionic step       26  -------------------------------------------




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


    POTLOK:  cpu time      0.1264: real time      0.1265
    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      0.2267: real time      0.2269
    MIXING:  cpu time      0.1949: real time      0.1949
    --------------------------------------------
      LOOP:  cpu time      0.7151: real time      0.7154

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1102994E-03  (-0.4384228E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269100 magnetization 

 Broyden mixing:
  rms(total) = 0.12431E-02    rms(broyden)= 0.12293E-02
  rms(prec ) = 0.14218E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.50978630
  -Hartree energ DENC   =      -381.54322668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98636131
  PAW double counting   =       613.63544289     -615.25886340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80978000
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34703191 eV

  energy without entropy =      -19.34703191  energy(sigma->0) =      -19.34703191


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1271: real time      0.1272
    SETDIJ:  cpu time      0.1317: real time      0.1317
     EDDAV:  cpu time      0.0491: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2375: real time      0.2377
    MIXING:  cpu time      0.2029: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time      0.7484: real time      0.7487

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8758038E-06  (-0.5229718E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269340 magnetization 

 Broyden mixing:
  rms(total) = 0.93671E-03    rms(broyden)= 0.93607E-03
  rms(prec ) = 0.10833E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0772
  1.0772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.50978630
  -Hartree energ DENC   =      -381.53641122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98596269
  PAW double counting   =       613.61333002     -615.23667577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81627247
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34703278 eV

  energy without entropy =      -19.34703278  energy(sigma->0) =      -19.34703278


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1298: real time      0.1299
    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      0.2259: real time      0.2259
    MIXING:  cpu time      0.1968: real time      0.1969
    --------------------------------------------
      LOOP:  cpu time      0.7320: real time      0.7323

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1197934E-05  (-0.3005639E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269376 magnetization 

 Broyden mixing:
  rms(total) = 0.43709E-03    rms(broyden)= 0.43704E-03
  rms(prec ) = 0.49626E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5244
  1.1188  1.9300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.50978630
  -Hartree energ DENC   =      -381.53558796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98591149
  PAW double counting   =       613.56344834     -615.18677906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81705836
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34703158 eV

  energy without entropy =      -19.34703158  energy(sigma->0) =      -19.34703158


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.1309: 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      0.3072: real time      0.3075

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6224574E-06  (-0.1899338E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269376 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.50978630
  -Hartree energ DENC   =      -381.53579249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98591991
  PAW double counting   =       613.52296146     -615.14628884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81686621
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34703221 eV

  energy without entropy =      -19.34703221  energy(sigma->0) =      -19.34703221


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2579       2 -43.2621       3 -43.2621       4 -72.5365
 
 
 
 E-fermi :  -5.0216     XC(G=0):  -0.4029     alpha+bet : -0.0982

 val. band max:       -5.3202425228   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6694124319   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6508300909
 Fermi energy:        -5.0216113141

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6645      2.00000
      2     -11.7135      2.00000
      3     -11.7102      2.00000
      4      -5.3202      2.00000
      5      -0.6694      0.00000
      6       0.4057      0.00000
      7       0.6170      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  -4.073   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  -0.017   0.000
 -0.683   0.150   0.115   0.004  -0.000
 -0.617   0.115   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      0.2605: real time      0.2606
    FORLOC:  cpu time      0.0261: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0314
    STRESS:  cpu time      0.2862: real time      0.2863
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1993: real time      0.1993
    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      83.95711    83.89138   -36.33874    -0.00011    -0.00041     0.00000
  Hartree   134.87924   134.87370   111.78301    -0.00000     0.00012    -0.00000
  E(xc)     -30.82998   -30.83014   -31.28959    -0.00000     0.00001     0.00000
  Local    -282.71962  -282.67230  -173.16739     0.00007    -0.00008     0.00000
  n-local   -23.17565   -23.17377   -25.44920     0.00000     0.00005    -0.00000
  augment     1.18274     1.18284     2.11407     0.00000     0.00001     0.00000
  Kinetic   116.51380   116.52083   152.17680     0.00001    -0.00023     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05876    -0.07387    -0.03744    -0.00003    -0.00053     0.00000
  in kB      -0.05448    -0.06849    -0.03471    -0.00003    -0.00049     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.329E-04 -.718E+02 -.186E+01   -.356E-04 0.794E+02 0.210E+01   0.437E-05 -.758E+01 -.189E+00   0.370E-06 0.979E-05 -.190E-03
   -.622E+02 0.359E+02 -.186E+01   0.688E+02 -.397E+02 0.210E+01   -.658E+01 0.380E+01 -.189E+00   0.403E-04 0.104E-03 -.188E-03
   0.622E+02 0.359E+02 -.186E+01   -.688E+02 -.397E+02 0.210E+01   0.658E+01 0.380E+01 -.189E+00   -.401E-04 0.104E-03 -.188E-03
   0.928E-04 -.224E-01 0.356E+01   -.155E-03 0.353E-01 -.631E+01   -.169E-04 0.169E-02 0.258E+01   0.379E-05 0.100E-02 -.574E-03
 -----------------------------------------------------------------------------------------------
   0.374E-04 -.102E-01 -.201E+01   0.590E-14 0.253E-14 0.888E-15   -.458E-04 0.704E-02 0.201E+01   0.433E-05 0.122E-02 -.114E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76851      5.99741         0.000003     -0.025821      0.054787
      6.86893      5.26343      5.99740        -0.009694      0.004864      0.055374
      5.13107      5.26343      5.99740         0.009766      0.004901      0.055371
      6.00000      5.76491      5.96779        -0.000075      0.016056     -0.165532
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.001891     -0.001058


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34703221 eV

  energy  without entropy=      -19.34703221  energy(sigma->0) =      -19.34703221
 d Force =-0.1115957E-03[-0.145E-03,-0.781E-04]  d Energy =-0.1109804E-03-0.615E-06
 d Force = 0.3026548E-01[ 0.303E-01, 0.302E-01]  d Ewald  = 0.3026554E-01-0.622E-07
 


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


    POTLOK:  cpu time      0.2854: real time      0.2854


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


 stress matrix after NEB project (eV)
     -0.05876     -0.00003      0.00000
     -0.00003     -0.07387     -0.00053
      0.00000     -0.00053     -0.03744
  FORCES: max atom, RMS     0.166309    0.097078
  FORCE total and by dimension    0.194156    0.165532
  Stress total and by dimension    0.101547    0.073871
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0014
    WAVPRE:  cpu time      0.4519: real time      0.4520
    FEWALD:  cpu time      0.0020: real time      0.0020
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      4.3756: real time      4.3790


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1275
    SETDIJ:  cpu time      0.1310: 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      0.2232: real time      0.2232
    MIXING:  cpu time      0.1938: real time      0.1939
    --------------------------------------------
      LOOP:  cpu time      0.7123: real time      0.7126

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1965260E-03  (-0.3317324E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269184 magnetization 

 Broyden mixing:
  rms(total) = 0.87248E-03    rms(broyden)= 0.84635E-03
  rms(prec ) = 0.10003E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.50828764
  -Hartree energ DENC   =      -381.53589890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98593874
  PAW double counting   =       613.50295538     -615.12627829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81548036
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34722811 eV

  energy without entropy =      -19.34722811  energy(sigma->0) =      -19.34722811


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1272
    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      0.2258: real time      0.2258
    MIXING:  cpu time      0.1952: real time      0.1952
    --------------------------------------------
      LOOP:  cpu time      0.7154: real time      0.7155

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2934567E-06  (-0.2397406E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269148 magnetization 

 Broyden mixing:
  rms(total) = 0.71436E-03    rms(broyden)= 0.71349E-03
  rms(prec ) = 0.82657E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8224
  0.8224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.50828764
  -Hartree energ DENC   =      -381.53520466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98590259
  PAW double counting   =       613.49183637     -615.11513689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81616053
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34722782 eV

  energy without entropy =      -19.34722782  energy(sigma->0) =      -19.34722782


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1268
    SETDIJ:  cpu time      0.1302: 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      0.3060: real time      0.3066

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1378715E-06  (-0.1280329E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269148 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.50828764
  -Hartree energ DENC   =      -381.53463428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98587274
  PAW double counting   =       613.48433509     -615.10761717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81671937
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34722768 eV

  energy without entropy =      -19.34722768  energy(sigma->0) =      -19.34722768


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2581       2 -43.2618       3 -43.2618       4 -72.5366
 
 
 
 E-fermi :  -5.0219     XC(G=0):  -0.4035     alpha+bet : -0.0982

 val. band max:       -5.3206076396   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6695557818   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6510518578
 Fermi energy:        -5.0219464705

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6646      2.00000
      2     -11.7130      2.00000
      3     -11.7101      2.00000
      4      -5.3206      2.00000
      5      -0.6696      0.00000
      6       0.4050      0.00000
      7       0.6169      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   0.000  -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      0.2618: real time      0.2618
    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      0.2866
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0348
    MIXING:  cpu time      0.1966: real time      0.1967
    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      83.94514    83.88694   -36.32382    -0.00011    -0.00035     0.00000
  Hartree   134.87683   134.87231   111.78532    -0.00000     0.00011    -0.00000
  E(xc)     -30.82998   -30.83012   -31.28947    -0.00000     0.00001    -0.00000
  Local    -282.70900  -282.66783  -173.18044     0.00007    -0.00006     0.00000
  n-local   -23.17489   -23.17315   -25.44827     0.00000     0.00004    -0.00000
  augment     1.18275     1.18282     2.11387     0.00000     0.00002     0.00000
  Kinetic   116.51590   116.52186   152.17203     0.00001    -0.00023     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05965    -0.07358    -0.03717    -0.00003    -0.00046     0.00000
  in kB      -0.05531    -0.06822    -0.03447    -0.00003    -0.00043     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.350E-04 -.718E+02 -.193E+01   -.371E-04 0.794E+02 0.218E+01   0.471E-05 -.758E+01 -.196E+00   -.110E-06 -.641E-04 0.177E-02
   -.622E+02 0.359E+02 -.193E+01   0.688E+02 -.397E+02 0.219E+01   -.658E+01 0.380E+01 -.196E+00   -.480E-04 -.129E-04 0.177E-02
   0.622E+02 0.359E+02 -.193E+01   -.688E+02 -.397E+02 0.219E+01   0.658E+01 0.380E+01 -.196E+00   0.478E-04 -.128E-04 0.177E-02
   0.967E-04 -.216E-01 0.369E+01   -.155E-03 0.351E-01 -.656E+01   -.137E-04 0.252E-02 0.268E+01   -.626E-06 -.347E-03 0.195E-01
 -----------------------------------------------------------------------------------------------
   0.433E-04 -.772E-02 -.211E+01   0.606E-14 0.228E-14 0.888E-15   -.426E-04 0.775E-02 0.209E+01   -.889E-06 -.437E-03 0.248E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76848      5.99770         0.000003     -0.025698      0.056921
      6.86890      5.26343      5.99769        -0.009940      0.004926      0.057461
      5.13110      5.26343      5.99769         0.010010      0.004964      0.057458
      6.00000      5.76493      5.96692        -0.000073      0.015808     -0.171840
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000404      0.000124


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34722768 eV

  energy  without entropy=      -19.34722768  energy(sigma->0) =      -19.34722768
 d Force = 0.1959914E-03[ 0.200E-03, 0.192E-03]  d Energy = 0.1954722E-03 0.519E-06
 d Force = 0.1498656E-02[ 0.164E-02, 0.136E-02]  d Ewald  = 0.1498658E-02-0.210E-08
 


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


    POTLOK:  cpu time      0.2842: real time      0.2844


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


 stress matrix after NEB project (eV)
     -0.05965     -0.00003      0.00000
     -0.00003     -0.07358     -0.00046
      0.00000     -0.00046     -0.03717
  FORCES: max atom, RMS     0.172566    0.100661
  FORCE total and by dimension    0.201322    0.171840
  Stress total and by dimension    0.101755    0.073576
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0013
    WAVPRE:  cpu time      0.4459: real time      0.4460
    FEWALD:  cpu time      0.0021: real time      0.0020
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      3.5960: real time      3.5995


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1263: real time      0.1265
    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      0.2256: real time      0.2258
    MIXING:  cpu time      0.1939: real time      0.1940
    --------------------------------------------
      LOOP:  cpu time      0.7126: real time      0.7130

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2762418E-03  (-0.6470333E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268526 magnetization 

 Broyden mixing:
  rms(total) = 0.16568E-02    rms(broyden)= 0.16413E-02
  rms(prec ) = 0.18720E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47992462
  -Hartree energ DENC   =      -381.51829706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98502357
  PAW double counting   =       613.47553599     -615.09880096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80358541
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34695158 eV

  energy without entropy =      -19.34695158  energy(sigma->0) =      -19.34695158


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1273
    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      0.2234: real time      0.2236
    MIXING:  cpu time      0.1951: real time      0.1952
    --------------------------------------------
      LOOP:  cpu time      0.7251: real time      0.7254

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2023890E-05  (-0.8904652E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268791 magnetization 

 Broyden mixing:
  rms(total) = 0.12288E-02    rms(broyden)= 0.12282E-02
  rms(prec ) = 0.14166E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1207
  1.1207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47992462
  -Hartree energ DENC   =      -381.51377452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98475924
  PAW double counting   =       613.36685642     -614.99003619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80793084
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34695360 eV

  energy without entropy =      -19.34695360  energy(sigma->0) =      -19.34695360


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1290: real time      0.1292
    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      0.2200: real time      0.2200
    MIXING:  cpu time      0.1967: real time      0.1968
    --------------------------------------------
      LOOP:  cpu time      0.7380: real time      0.7383

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2300735E-05  (-0.5869353E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268927 magnetization 

 Broyden mixing:
  rms(total) = 0.53417E-03    rms(broyden)= 0.53410E-03
  rms(prec ) = 0.60263E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5068
  1.0910  1.9227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47992462
  -Hartree energ DENC   =      -381.51115521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98460661
  PAW double counting   =       613.33818631     -614.96134705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81041425
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34695130 eV

  energy without entropy =      -19.34695130  energy(sigma->0) =      -19.34695130


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1275
    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
    --------------------------------------------
      LOOP:  cpu time      0.2948: real time      0.2950

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3625521E-06  (-0.2696487E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47992462
  -Hartree energ DENC   =      -381.51189385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98464107
  PAW double counting   =       613.33086545     -614.95404388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80969274
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34695166 eV

  energy without entropy =      -19.34695166  energy(sigma->0) =      -19.34695166


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2431       2 -43.2677       3 -43.2676       4 -72.5366
 
 
 
 E-fermi :  -5.0212     XC(G=0):  -0.4007     alpha+bet : -0.0982

 val. band max:       -5.3199992703   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6696310977   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6503681727
 Fermi energy:        -5.0211959159

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6632      2.00000
      2     -11.7200      2.00000
      3     -11.7016      2.00000
      4      -5.3200      2.00000
      5      -0.6696      0.00000
      6       0.4101      0.00000
      7       0.6165      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  -4.073   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  -0.614  -0.017   0.000
 -0.683   0.150   0.115   0.004  -0.000
 -0.614   0.115   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      0.2544: real time      0.2544
    FORLOC:  cpu time      0.0261: real time      0.0261
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2857: real time      0.2859
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1980: real time      0.1980
    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      84.09064    83.72781   -36.33855    -0.00104     0.00076    -0.00003
  Hartree   134.87902   134.85817   111.77406    -0.00009     0.00180    -0.00001
  E(xc)     -30.82830   -30.82906   -31.28825    -0.00000     0.00004    -0.00000
  Local    -282.79962  -282.55723  -173.15572     0.00076    -0.00379     0.00004
  n-local   -23.17755   -23.16396   -25.44659     0.00003     0.00052    -0.00000
  augment     1.18193     1.18357     2.11392     0.00001    -0.00001     0.00000
  Kinetic   116.49259   116.52446   152.16988     0.00012    -0.00261     0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02769    -0.12264    -0.03766    -0.00021    -0.00328     0.00001
  in kB      -0.02567    -0.11371    -0.03491    -0.00020    -0.00304     0.00001
  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
 -----------------------------------------------------------------------------------------------
   0.387E-03 -.717E+02 -.186E+01   -.401E-03 0.792E+02 0.210E+01   0.535E-04 -.755E+01 -.188E+00   -.659E-06 -.126E-03 -.210E-03
   -.623E+02 0.359E+02 -.186E+01   0.689E+02 -.397E+02 0.211E+01   -.659E+01 0.380E+01 -.189E+00   -.107E-03 -.731E-04 -.203E-03
   0.623E+02 0.359E+02 -.186E+01   -.689E+02 -.397E+02 0.211E+01   0.659E+01 0.380E+01 -.189E+00   0.108E-03 -.726E-04 -.202E-03
   0.449E-03 -.134E+00 0.357E+01   -.824E-03 0.221E+00 -.631E+01   -.161E-03 0.249E-01 0.258E+01   -.311E-05 -.882E-03 -.851E-03
 -----------------------------------------------------------------------------------------------
   0.329E-03 -.631E-01 -.201E+01   0.956E-14 -.108E-13 0.888E-15   -.329E-03 0.655E-01 0.201E+01   -.371E-05 -.115E-02 -.147E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76913      5.99747         0.000040     -0.090049      0.052868
      6.86882      5.26350      5.99738         0.008956     -0.010486      0.056372
      5.13117      5.26350      5.99738        -0.008458     -0.010245      0.056352
      6.00000      5.76415      5.96777        -0.000538      0.110780     -0.165592
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004      0.001259     -0.001712


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34695166 eV

  energy  without entropy=      -19.34695166  energy(sigma->0) =      -19.34695166
 d Force =-0.2774146E-03[-0.334E-03,-0.221E-03]  d Energy =-0.2760182E-03-0.140E-05
 d Force = 0.2836311E-01[ 0.284E-01, 0.284E-01]  d Ewald  = 0.2836302E-01 0.918E-07
 


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


    POTLOK:  cpu time      0.2850: real time      0.2850


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


 stress matrix after NEB project (eV)
     -0.02769     -0.00021      0.00001
     -0.00021     -0.12264     -0.00328
      0.00001     -0.00328     -0.03766
  FORCES: max atom, RMS     0.199231    0.119705
  FORCE total and by dimension    0.239410    0.165592
  Stress total and by dimension    0.131327    0.122639
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02662
 OPT: FIRE, alpha         0.09703


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


      MLFF:  cpu time      0.0006: real time      0.0015
    WAVPRE:  cpu time      0.4511: real time      0.4512
    FEWALD:  cpu time      0.0020: real time      0.0020
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      4.3327: real time      4.3360


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    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      0.2232: real time      0.2233
    MIXING:  cpu time      0.1945: real time      0.1946
    --------------------------------------------
      LOOP:  cpu time      0.7126: real time      0.7128

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1042200E-03  (-0.6739764E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3270414 magnetization 

 Broyden mixing:
  rms(total) = 0.17514E-02    rms(broyden)= 0.17353E-02
  rms(prec ) = 0.19981E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53219921
  -Hartree energ DENC   =      -381.53882937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98600567
  PAW double counting   =       613.32865556     -614.95183273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83629308
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34684708 eV

  energy without entropy =      -19.34684708  energy(sigma->0) =      -19.34684708


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1288: real time      0.1290
    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      0.2222: real time      0.2224
    MIXING:  cpu time      0.1953: real time      0.1953
    --------------------------------------------
      LOOP:  cpu time      0.7137: real time      0.7140

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6342912E-06  (-0.9147018E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3270068 magnetization 

 Broyden mixing:
  rms(total) = 0.12419E-02    rms(broyden)= 0.12412E-02
  rms(prec ) = 0.14371E-02
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53219921
  -Hartree energ DENC   =      -381.54980469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98663766
  PAW double counting   =       613.49891883     -615.12229072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82575568
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34684771 eV

  energy without entropy =      -19.34684771  energy(sigma->0) =      -19.34684771


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1263: real time      0.1264
    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      0.2270: real time      0.2270
    MIXING:  cpu time      0.1970: real time      0.1970
    --------------------------------------------
      LOOP:  cpu time      0.7425: real time      0.7427

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2574554E-05  (-0.7125560E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269763 magnetization 

 Broyden mixing:
  rms(total) = 0.52343E-03    rms(broyden)= 0.52332E-03
  rms(prec ) = 0.60594E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4775
  1.1421  1.8130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53219921
  -Hartree energ DENC   =      -381.55545659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98695724
  PAW double counting   =       613.57541295     -615.19887447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82033115
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34684514 eV

  energy without entropy =      -19.34684514  energy(sigma->0) =      -19.34684514


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1292
    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      0.3090: real time      0.3090

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3102372E-06  (-0.2405813E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269763 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53219921
  -Hartree energ DENC   =      -381.55335007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98684802
  PAW double counting   =       613.59078989     -615.21424064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82233890
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34684483 eV

  energy without entropy =      -19.34684483  energy(sigma->0) =      -19.34684483


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2592       2 -43.2630       3 -43.2630       4 -72.5366
 
 
 
 E-fermi :  -5.0216     XC(G=0):  -0.4015     alpha+bet : -0.0982

 val. band max:       -5.3201198756   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6688248314   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6512950441
 Fermi energy:        -5.0216033805

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6653      2.00000
      2     -11.7145      2.00000
      3     -11.7113      2.00000
      4      -5.3201      2.00000
      5      -0.6688      0.00000
      6       0.4076      0.00000
      7       0.6185      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  -4.073   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  -0.016  -0.000
 -0.683   0.150   0.115   0.004   0.000
 -0.617   0.115   0.104   0.002   0.000
 -0.016   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      0.2622: real time      0.2623
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2865: real time      0.2867
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1978: real time      0.1978
    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      83.97518    83.91013   -36.35315    -0.00000    -0.00038    -0.00000
  Hartree   134.88715   134.88110   111.78738     0.00000     0.00012    -0.00000
  E(xc)     -30.83091   -30.83111   -31.29060     0.00000     0.00000     0.00000
  Local    -282.73969  -282.69177  -173.16321    -0.00001    -0.00009     0.00000
  n-local   -23.17907   -23.17733   -25.45197     0.00000     0.00004    -0.00000
  augment     1.18278     1.18286     2.11438     0.00000     0.00001    -0.00000
  Kinetic   116.51863   116.52614   152.18652    -0.00000    -0.00023     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05233    -0.06638    -0.03705    -0.00001    -0.00054     0.00000
  in kB      -0.04852    -0.06154    -0.03435    -0.00001    -0.00050     0.00000
  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
 -----------------------------------------------------------------------------------------------
   -.692E-05 -.718E+02 -.179E+01   0.701E-05 0.794E+02 0.202E+01   -.903E-06 -.759E+01 -.181E+00   0.100E-06 0.318E-03 -.537E-03
   -.622E+02 0.359E+02 -.179E+01   0.688E+02 -.397E+02 0.202E+01   -.658E+01 0.380E+01 -.181E+00   0.170E-03 -.247E-04 -.525E-03
   0.622E+02 0.359E+02 -.179E+01   -.688E+02 -.397E+02 0.202E+01   0.658E+01 0.380E+01 -.181E+00   -.171E-03 -.254E-04 -.526E-03
   0.249E-04 -.186E-01 0.343E+01   -.465E-04 0.313E-01 -.606E+01   0.969E-05 0.198E-02 0.248E+01   0.426E-05 -.772E-04 -.356E-02
 -----------------------------------------------------------------------------------------------
   0.375E-07 -.874E-02 -.193E+01   0.811E-14 0.328E-14 0.888E-15   0.230E-05 0.661E-02 0.193E+01   0.308E-05 0.191E-03 -.514E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76843      5.99712        -0.000002     -0.020888      0.052650
      6.86888      5.26346      5.99711        -0.006495      0.002913      0.053178
      5.13112      5.26346      5.99711         0.006506      0.002923      0.053179
      6.00000      5.76491      5.96866        -0.000009      0.015052     -0.159007
 -----------------------------------------------------------------------------------
    total drift:                                0.000005     -0.001944     -0.000741


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34684483 eV

  energy  without entropy=      -19.34684483  energy(sigma->0) =      -19.34684483
 d Force =-0.1057009E-03[-0.164E-03,-0.475E-04]  d Energy =-0.1068330E-03 0.113E-05
 d Force =-0.5227467E-01[-0.523E-01,-0.523E-01]  d Ewald  =-0.5227459E-01-0.789E-07
 


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


    POTLOK:  cpu time      0.2871: real time      0.2871


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


 stress matrix after NEB project (eV)
     -0.05233     -0.00001      0.00000
     -0.00001     -0.06638     -0.00054
      0.00000     -0.00054     -0.03705
  FORCES: max atom, RMS     0.159718    0.092838
  FORCE total and by dimension    0.185676    0.159007
  Stress total and by dimension    0.092290    0.066377
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0013
    WAVPRE:  cpu time      0.4534: real time      0.4535
    FEWALD:  cpu time      0.0021: real time      0.0020
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      4.3523: real time      4.3551


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1266: real time      0.1267
    SETDIJ:  cpu time      0.1306: 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      0.2252: real time      0.2254
    MIXING:  cpu time      0.1949: real time      0.1949
    --------------------------------------------
      LOOP:  cpu time      0.7144: real time      0.7147

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1878526E-03  (-0.3331553E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269750 magnetization 

 Broyden mixing:
  rms(total) = 0.88307E-03    rms(broyden)= 0.85711E-03
  rms(prec ) = 0.10104E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53087205
  -Hartree energ DENC   =      -381.55439344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98691796
  PAW double counting   =       613.61313271     -615.23660158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82020835
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34703299 eV

  energy without entropy =      -19.34703299  energy(sigma->0) =      -19.34703299


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1277
    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      0.2237: real time      0.2237
    MIXING:  cpu time      0.1958: real time      0.1959
    --------------------------------------------
      LOOP:  cpu time      0.7269: real time      0.7270

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7887644E-07  (-0.2529189E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269690 magnetization 

 Broyden mixing:
  rms(total) = 0.72142E-03    rms(broyden)= 0.72062E-03
  rms(prec ) = 0.84100E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8571
  0.8571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53087205
  -Hartree energ DENC   =      -381.55300827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98684600
  PAW double counting   =       613.61232739     -615.23578246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82153545
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34703307 eV

  energy without entropy =      -19.34703307  energy(sigma->0) =      -19.34703307


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1288: real time      0.1289
    SETDIJ:  cpu time      0.1305: real time      0.1304
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2963: real time      0.2964

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2485669E-06  (-0.1355426E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269690 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53087205
  -Hartree energ DENC   =      -381.55301495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98684638
  PAW double counting   =       613.61113973     -615.23458105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82154314
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34703332 eV

  energy without entropy =      -19.34703332  energy(sigma->0) =      -19.34703332


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2591       2 -43.2627       3 -43.2627       4 -72.5364
 
 
 
 E-fermi :  -5.0217     XC(G=0):  -0.4023     alpha+bet : -0.0982

 val. band max:       -5.3204048955   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6688595916   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6515453039
 Fermi energy:        -5.0217434369

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6653      2.00000
      2     -11.7140      2.00000
      3     -11.7111      2.00000
      4      -5.3204      2.00000
      5      -0.6689      0.00000
      6       0.4058      0.00000
      7       0.6185      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  -4.073   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
  3.645  -0.683  -0.617  -0.017  -0.000
 -0.683   0.150   0.115   0.004   0.000
 -0.617   0.115   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      0.2549: real time      0.2550
    FORLOC:  cpu time      0.0261: real time      0.0261
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2858: 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      0.1969: real time      0.1970
    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      83.96414    83.90550   -36.33880    -0.00001    -0.00032    -0.00000
  Hartree   134.88442   134.87929   111.78919     0.00000     0.00011    -0.00000
  E(xc)     -30.83098   -30.83113   -31.29055     0.00000     0.00000    -0.00000
  Local    -282.72954  -282.68680  -173.17557    -0.00000    -0.00008     0.00000
  n-local   -23.17831   -23.17669   -25.45099     0.00000     0.00004    -0.00000
  augment     1.18277     1.18284     2.11416     0.00000     0.00001     0.00000
  Kinetic   116.52012   116.52682   152.18132    -0.00000    -0.00022     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05376    -0.06658    -0.03764    -0.00001    -0.00044     0.00000
  in kB      -0.04985    -0.06173    -0.03490    -0.00001    -0.00041     0.00000
  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
 -----------------------------------------------------------------------------------------------
   -.416E-05 -.718E+02 -.186E+01   0.416E-05 0.794E+02 0.210E+01   -.572E-06 -.759E+01 -.189E+00   0.211E-07 -.528E-04 0.161E-02
   -.622E+02 0.359E+02 -.186E+01   0.688E+02 -.397E+02 0.210E+01   -.658E+01 0.380E+01 -.189E+00   -.277E-04 -.186E-04 0.162E-02
   0.622E+02 0.359E+02 -.186E+01   -.688E+02 -.397E+02 0.210E+01   0.658E+01 0.380E+01 -.189E+00   0.280E-04 -.184E-04 0.162E-02
   0.372E-04 -.194E-01 0.355E+01   -.486E-04 0.318E-01 -.631E+01   -.682E-07 0.270E-02 0.258E+01   -.212E-05 -.133E-03 0.187E-01
 -----------------------------------------------------------------------------------------------
   0.101E-04 -.759E-02 -.204E+01   0.105E-13 -.160E-13 0.000E+00   -.846E-05 0.740E-02 0.201E+01   -.174E-05 -.223E-03 0.235E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76841      5.99741        -0.000001     -0.020790      0.054856
      6.86885      5.26347      5.99740        -0.006562      0.002884      0.055349
      5.13115      5.26347      5.99740         0.006576      0.002893      0.055348
      6.00000      5.76493      5.96780        -0.000014      0.015012     -0.165554
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000405      0.000341


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34703332 eV

  energy  without entropy=      -19.34703332  energy(sigma->0) =      -19.34703332
 d Force = 0.1882039E-03[ 0.192E-03, 0.184E-03]  d Energy = 0.1884903E-03-0.286E-06
 d Force = 0.1327161E-02[ 0.147E-02, 0.119E-02]  d Ewald  = 0.1327163E-02-0.191E-08
 


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


    POTLOK:  cpu time      0.2850: real time      0.2850


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


 stress matrix after NEB project (eV)
     -0.05376     -0.00001      0.00000
     -0.00001     -0.06658     -0.00044
      0.00000     -0.00044     -0.03764
  FORCES: max atom, RMS     0.166233    0.096572
  FORCE total and by dimension    0.193144    0.165554
  Stress total and by dimension    0.093493    0.066582
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4465: real time      0.4466
    FEWALD:  cpu time      0.0020: real time      0.0020
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      3.5945: real time      3.5970


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1288: real time      0.1289
    SETDIJ:  cpu time      0.1304: 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      0.2188: real time      0.2188
    MIXING:  cpu time      0.1945: real time      0.1946
    --------------------------------------------
      LOOP:  cpu time      0.7096: real time      0.7098

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2339199E-03  (-0.4218089E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267007 magnetization 

 Broyden mixing:
  rms(total) = 0.15581E-02    rms(broyden)= 0.15435E-02
  rms(prec ) = 0.18128E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.40979808
  -Hartree energ DENC   =      -381.48715716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98346011
  PAW double counting   =       613.60876815     -615.23219139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.76272462
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34679915 eV

  energy without entropy =      -19.34679915  energy(sigma->0) =      -19.34679915


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1292: real time      0.1293
    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      0.2261: real time      0.2263
    MIXING:  cpu time      0.1957: real time      0.1957
    --------------------------------------------
      LOOP:  cpu time      0.7427: real time      0.7432

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1997096E-05  (-0.5540910E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3267638 magnetization 

 Broyden mixing:
  rms(total) = 0.10066E-02    rms(broyden)= 0.10060E-02
  rms(prec ) = 0.11573E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2391
  1.2391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.40979808
  -Hartree energ DENC   =      -381.46397149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98211996
  PAW double counting   =       613.34702876     -614.97010693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78491321
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34679715 eV

  energy without entropy =      -19.34679715  energy(sigma->0) =      -19.34679715


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1273
    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      0.2242: real time      0.2243
    MIXING:  cpu time      0.1968: real time      0.1968
    --------------------------------------------
      LOOP:  cpu time      0.7275: real time      0.7277

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1229419E-05  (-0.6505701E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268083 magnetization 

 Broyden mixing:
  rms(total) = 0.41660E-03    rms(broyden)= 0.41649E-03
  rms(prec ) = 0.46459E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3817
  1.3817  1.3817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.40979808
  -Hartree energ DENC   =      -381.45341999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98151038
  PAW double counting   =       613.13836322     -614.76128208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79501321
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34679592 eV

  energy without entropy =      -19.34679592  energy(sigma->0) =      -19.34679592


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1276
    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      0.3064: real time      0.3066

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2138643E-06  (-0.9401606E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268083 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.40979808
  -Hartree energ DENC   =      -381.45648813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98166349
  PAW double counting   =       613.06147270     -614.68440481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79208514
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34679614 eV

  energy without entropy =      -19.34679614  energy(sigma->0) =      -19.34679614


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2472       2 -43.2608       3 -43.2611       4 -72.5365
 
 
 
 E-fermi :  -5.0207     XC(G=0):  -0.4011     alpha+bet : -0.0982

 val. band max:       -5.3190782082   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6701464243   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6489317840
 Fermi energy:        -5.0207275496

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6598      2.00000
      2     -11.7140      2.00000
      3     -11.7031      2.00000
      4      -5.3191      2.00000
      5      -0.6701      0.00000
      6       0.4072      0.00000
      7       0.6170      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   0.000   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
  3.640  -0.683  -0.615  -0.016  -0.000
 -0.683   0.150   0.115   0.004   0.000
 -0.615   0.115   0.104   0.002   0.000
 -0.016   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      0.2633: real time      0.2634
    FORLOC:  cpu time      0.0261: real time      0.0261
    FORNL :  cpu time      0.0314: real time      0.0315
    STRESS:  cpu time      0.2859: real time      0.2861
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1978: real time      0.1978
    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      83.99000    83.77279   -36.35303     0.00292     0.00295     0.00031
  Hartree   134.86001   134.84308   111.75033     0.00033     0.00143     0.00008
  E(xc)     -30.82518   -30.82572   -31.28521     0.00001     0.00003     0.00000
  Local    -282.72132  -282.56685  -173.11498    -0.00230    -0.00436    -0.00032
  n-local   -23.16545   -23.15838   -25.44119    -0.00008     0.00030     0.00001
  augment     1.18226     1.18313     2.11373    -0.00001    -0.00002    -0.00000
  Kinetic   116.47380   116.49747   152.15758    -0.00044    -0.00210    -0.00012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07227    -0.12088    -0.03917     0.00044    -0.00177    -0.00004
  in kB      -0.06701    -0.11208    -0.03632     0.00041    -0.00164    -0.00004
  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
 -----------------------------------------------------------------------------------------------
   -.121E-02 -.717E+02 -.179E+01   0.124E-02 0.792E+02 0.202E+01   -.168E-03 -.756E+01 -.181E+00   0.480E-05 -.401E-03 -.564E-03
   -.622E+02 0.359E+02 -.179E+01   0.688E+02 -.397E+02 0.202E+01   -.658E+01 0.379E+01 -.181E+00   -.199E-03 0.218E-03 -.536E-03
   0.622E+02 0.359E+02 -.179E+01   -.688E+02 -.397E+02 0.202E+01   0.658E+01 0.379E+01 -.181E+00   0.199E-03 0.214E-03 -.535E-03
   -.617E-03 -.654E-01 0.343E+01   0.138E-02 0.109E+00 -.606E+01   0.441E-03 0.134E-01 0.248E+01   0.642E-04 0.202E-02 -.459E-02
 -----------------------------------------------------------------------------------------------
   -.828E-03 -.357E-01 -.193E+01   0.529E-14 0.996E-14 0.178E-14   0.762E-03 0.334E-01 0.194E+01   0.690E-04 0.206E-02 -.622E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76914      5.99718        -0.000128     -0.071099      0.051216
      6.86926      5.26330      5.99710        -0.017143      0.006300      0.053002
      5.13074      5.26329      5.99710         0.016000      0.005788      0.053047
      5.99999      5.76454      5.96862         0.001272      0.059011     -0.157266
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000300     -0.000032


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34679614 eV

  energy  without entropy=      -19.34679614  energy(sigma->0) =      -19.34679614
 d Force =-0.2374477E-03[-0.265E-03,-0.210E-03]  d Energy =-0.2371811E-03-0.267E-06
 d Force = 0.1210739E+00[ 0.121E+00, 0.121E+00]  d Ewald  = 0.1210740E+00-0.527E-07
 


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


    POTLOK:  cpu time      0.2848: real time      0.2849


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


 stress matrix after NEB project (eV)
     -0.07227      0.00044     -0.00004
      0.00044     -0.12088     -0.00177
     -0.00004     -0.00177     -0.03917
  FORCES: max atom, RMS     0.167978    0.102641
  FORCE total and by dimension    0.205283    0.157266
  Stress total and by dimension    0.146206    0.120881
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.02928
 OPT: FIRE, alpha         0.09606


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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.4461: real time      0.4461
    FEWALD:  cpu time      0.0021: real time      0.0020
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      4.3515: real time      4.3547


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1273
    SETDIJ:  cpu time      0.1302: 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      0.2271: real time      0.2272
    MIXING:  cpu time      0.1944: real time      0.1947
    --------------------------------------------
      LOOP:  cpu time      0.7159: real time      0.7164

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1641472E-03  (-0.7349114E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3271850 magnetization 

 Broyden mixing:
  rms(total) = 0.21358E-02    rms(broyden)= 0.21166E-02
  rms(prec ) = 0.25263E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.56491694
  -Hartree energ DENC   =      -381.53698563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98575603
  PAW double counting   =       612.97161832     -614.59450786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87067725
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34663178 eV

  energy without entropy =      -19.34663178  energy(sigma->0) =      -19.34663178


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    SETDIJ:  cpu time      0.1311: 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      0.2201: real time      0.2201
    MIXING:  cpu time      0.1953: real time      0.1953
    --------------------------------------------
      LOOP:  cpu time      0.7109: real time      0.7111

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7432048E-05  (-0.8407134E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3270915 magnetization 

 Broyden mixing:
  rms(total) = 0.12619E-02    rms(broyden)= 0.12608E-02
  rms(prec ) = 0.14549E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2633
  1.2633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.56491694
  -Hartree energ DENC   =      -381.57166718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98774356
  PAW double counting   =       613.26519372     -614.88858229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83747676
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34662434 eV

  energy without entropy =      -19.34662434  energy(sigma->0) =      -19.34662434


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1292
    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      0.2259: real time      0.2259
    MIXING:  cpu time      0.1966: real time      0.1966
    --------------------------------------------
      LOOP:  cpu time      0.7435: real time      0.7437

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2317771E-05  (-0.1249096E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3270311 magnetization 

 Broyden mixing:
  rms(total) = 0.58801E-03    rms(broyden)= 0.58783E-03
  rms(prec ) = 0.67619E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3664
  1.3664  1.3664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.56491694
  -Hartree energ DENC   =      -381.58471659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98849668
  PAW double counting   =       613.53959051     -615.16320352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82495371
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34662203 eV

  energy without entropy =      -19.34662203  energy(sigma->0) =      -19.34662203


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.1303: real time      0.1304
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3066: real time      0.3068

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5020536E-06  (-0.2578112E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3270311 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.56491694
  -Hartree energ DENC   =      -381.57784946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98813837
  PAW double counting   =       613.65568140     -615.27927094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83148549
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34662152 eV

  energy without entropy =      -19.34662152  energy(sigma->0) =      -19.34662152


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2626       2 -43.2637       3 -43.2637       4 -72.5369
 
 
 
 E-fermi :  -5.0220     XC(G=0):  -0.4023     alpha+bet : -0.0982

 val. band max:       -5.3201252941   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6685241378   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6516011563
 Fermi energy:        -5.0219726868

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6666      2.00000
      2     -11.7152      2.00000
      3     -11.7138      2.00000
      4      -5.3201      2.00000
      5      -0.6685      0.00000
      6       0.4064      0.00000
      7       0.6186      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  -4.073   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
  3.646  -0.683  -0.617  -0.015   0.000
 -0.683   0.150   0.115   0.003  -0.000
 -0.617   0.115   0.105   0.002  -0.000
 -0.015   0.003   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      0.2557: real time      0.2557
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0313
    STRESS:  cpu time      0.2862: 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      0.1983: real time      0.1983
    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      83.98506    83.95015   -36.37033    -0.00025    -0.00011     0.00000
  Hartree   134.89835   134.89320   111.79512    -0.00002     0.00004    -0.00000
  E(xc)     -30.83225   -30.83241   -31.29199    -0.00000    -0.00000    -0.00000
  Local    -282.75833  -282.72871  -173.16052     0.00017    -0.00011    -0.00000
  n-local   -23.18366   -23.18326   -25.45609     0.00001     0.00000     0.00000
  augment     1.18292     1.18283     2.11484     0.00000     0.00001    -0.00000
  Kinetic   116.52834   116.53408   152.20095     0.00003    -0.00011     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04597    -0.05052    -0.03443    -0.00006    -0.00028     0.00000
  in kB      -0.04262    -0.04684    -0.03192    -0.00006    -0.00026     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.911E-04 -.718E+02 -.169E+01   -.921E-04 0.794E+02 0.192E+01   0.125E-04 -.760E+01 -.172E+00   -.393E-05 0.954E-03 -.101E-02
   -.622E+02 0.359E+02 -.170E+01   0.688E+02 -.397E+02 0.192E+01   -.658E+01 0.380E+01 -.172E+00   0.595E-03 -.520E-03 -.101E-02
   0.622E+02 0.359E+02 -.170E+01   -.688E+02 -.397E+02 0.192E+01   0.658E+01 0.380E+01 -.172E+00   -.593E-03 -.514E-03 -.101E-02
   0.258E-03 -.133E-02 0.326E+01   -.324E-03 0.789E-02 -.576E+01   -.253E-04 0.178E-02 0.235E+01   -.705E-04 -.303E-02 -.872E-02
 -----------------------------------------------------------------------------------------------
   0.155E-03 0.385E-03 -.183E+01   -.332E-15 0.861E-14 0.000E+00   -.877E-04 0.207E-02 0.184E+01   -.719E-04 -.311E-02 -.118E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76826      5.99675         0.000009     -0.008791      0.050188
      6.86882      5.26351      5.99675        -0.003991      0.001620      0.050332
      5.13118      5.26350      5.99675         0.004144      0.001695      0.050322
      6.00000      5.76499      5.96975        -0.000161      0.005476     -0.150842
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005     -0.000652     -0.000216


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34662152 eV

  energy  without entropy=      -19.34662152  energy(sigma->0) =      -19.34662152
 d Force =-0.1713559E-03[-0.213E-03,-0.130E-03]  d Energy =-0.1746130E-03 0.326E-05
 d Force =-0.1551187E+00[-0.155E+00,-0.155E+00]  d Ewald  =-0.1551189E+00 0.145E-06
 


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


    POTLOK:  cpu time      0.2867: real time      0.2868


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


 stress matrix after NEB project (eV)
     -0.04597     -0.00006      0.00000
     -0.00006     -0.05052     -0.00028
      0.00000     -0.00028     -0.03443
  FORCES: max atom, RMS     0.150942    0.087298
  FORCE total and by dimension    0.174596    0.150842
  Stress total and by dimension    0.076491    0.050520
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0013
    WAVPRE:  cpu time      0.4541: real time      0.4542
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      4.3457: real time      4.3488


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1293: real time      0.1295
    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      0.2252: real time      0.2254
    MIXING:  cpu time      0.1945: real time      0.1945
    --------------------------------------------
      LOOP:  cpu time      0.7164: real time      0.7167

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1779257E-03  (-0.3361722E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3270421 magnetization 

 Broyden mixing:
  rms(total) = 0.89994E-03    rms(broyden)= 0.87421E-03
  rms(prec ) = 0.10289E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.56329835
  -Hartree energ DENC   =      -381.58148064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98836096
  PAW double counting   =       613.79418049     -615.41785991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82654686
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34679995 eV

  energy without entropy =      -19.34679995  energy(sigma->0) =      -19.34679995


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1269
    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      0.2244: real time      0.2245
    MIXING:  cpu time      0.1957: real time      0.1957
    --------------------------------------------
      LOOP:  cpu time      0.7261: real time      0.7263

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3913347E-06  (-0.2786835E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3270357 magnetization 

 Broyden mixing:
  rms(total) = 0.74805E-03    rms(broyden)= 0.74728E-03
  rms(prec ) = 0.87093E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  0.8068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.56329835
  -Hartree energ DENC   =      -381.57983679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98827145
  PAW double counting   =       613.79755291     -615.42121709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82811683
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34680034 eV

  energy without entropy =      -19.34680034  energy(sigma->0) =      -19.34680034


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1275
    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
    --------------------------------------------
      LOOP:  cpu time      0.2948: real time      0.2950

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4262585E-06  (-0.1254027E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3270357 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.56329835
  -Hartree energ DENC   =      -381.57956140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98825530
  PAW double counting   =       613.79641482     -615.42006455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82839096
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34680077 eV

  energy without entropy =      -19.34680077  energy(sigma->0) =      -19.34680077


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2620       2 -43.2633       3 -43.2633       4 -72.5362
 
 
 
 E-fermi :  -5.0218     XC(G=0):  -0.4037     alpha+bet : -0.0982

 val. band max:       -5.3201940207   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6684118663   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6517821544
 Fermi energy:        -5.0218100214

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6663      2.00000
      2     -11.7145      2.00000
      3     -11.7131      2.00000
      4      -5.3202      2.00000
      5      -0.6684      0.00000
      6       0.4030      0.00000
      7       0.6188      0.00000
      8       0.6218      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  -0.301   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
  3.646  -0.683  -0.617  -0.016   0.000
 -0.683   0.150   0.115   0.004  -0.000
 -0.617   0.115   0.105   0.002  -0.000
 -0.016   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      0.2555: real time      0.2555
    FORLOC:  cpu time      0.0261: 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      0.0347: real time      0.0347
    MIXING:  cpu time      0.1974: real time      0.1974
    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      83.97464    83.94533   -36.35670    -0.00024     0.00000     0.00000
  Hartree   134.89409   134.88970   111.79535    -0.00001     0.00001    -0.00000
  E(xc)     -30.83247   -30.83258   -31.29209    -0.00000     0.00000    -0.00000
  Local    -282.74737  -282.72224  -173.17187     0.00016    -0.00006    -0.00000
  n-local   -23.18248   -23.18219   -25.45470     0.00001    -0.00001    -0.00000
  augment     1.18287     1.18279     2.11452     0.00000     0.00001     0.00000
  Kinetic   116.52790   116.53305   152.19361     0.00002    -0.00009     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04922    -0.05254    -0.03828    -0.00007    -0.00014     0.00000
  in kB      -0.04564    -0.04872    -0.03549    -0.00007    -0.00013     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.832E-04 -.718E+02 -.177E+01   -.883E-04 0.794E+02 0.200E+01   0.112E-04 -.759E+01 -.180E+00   0.120E-06 -.824E-04 0.174E-02
   -.622E+02 0.359E+02 -.177E+01   0.688E+02 -.397E+02 0.200E+01   -.658E+01 0.380E+01 -.180E+00   -.318E-04 0.821E-05 0.174E-02
   0.622E+02 0.359E+02 -.177E+01   -.688E+02 -.397E+02 0.200E+01   0.658E+01 0.380E+01 -.180E+00   0.307E-04 0.746E-05 0.174E-02
   0.182E-03 -.519E-02 0.337E+01   -.319E-03 0.881E-02 -.600E+01   -.314E-04 0.768E-03 0.245E+01   0.932E-05 0.166E-03 0.205E-01
 -----------------------------------------------------------------------------------------------
   0.818E-04 -.179E-02 -.194E+01   -.122E-13 0.122E-13 0.888E-15   -.904E-04 0.124E-02 0.191E+01   0.829E-05 0.991E-04 0.258E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76825      5.99704         0.000006     -0.007994      0.052598
      6.86880      5.26351      5.99704        -0.003824      0.001626      0.052759
      5.13120      5.26351      5.99704         0.003977      0.001706      0.052753
      6.00000      5.76501      5.96889        -0.000159      0.004662     -0.158111
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000446      0.000120


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34680077 eV

  energy  without entropy=      -19.34680077  energy(sigma->0) =      -19.34680077
 d Force = 0.1786346E-03[ 0.183E-03, 0.174E-03]  d Energy = 0.1792454E-03-0.611E-06
 d Force = 0.1618589E-02[ 0.176E-02, 0.148E-02]  d Ewald  = 0.1618591E-02-0.214E-08
 


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


    POTLOK:  cpu time      0.2850: real time      0.2851


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


 stress matrix after NEB project (eV)
     -0.04922     -0.00007      0.00000
     -0.00007     -0.05254     -0.00014
      0.00000     -0.00014     -0.03828
  FORCES: max atom, RMS     0.158179    0.091452
  FORCE total and by dimension    0.182903    0.158111
  Stress total and by dimension    0.081540    0.052545
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4468: real time      0.4468
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      3.5957: real time      3.5984


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    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      0.2200: real time      0.2202
    MIXING:  cpu time      0.1941: real time      0.1941
    --------------------------------------------
      LOOP:  cpu time      0.7089: real time      0.7091

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2235952E-03  (-0.5402633E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268301 magnetization 

 Broyden mixing:
  rms(total) = 0.15737E-02    rms(broyden)= 0.15581E-02
  rms(prec ) = 0.18005E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47378965
  -Hartree energ DENC   =      -381.53048990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98572644
  PAW double counting   =       613.79451847     -615.41814970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78521938
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34657675 eV

  energy without entropy =      -19.34657675  energy(sigma->0) =      -19.34657675


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1292
    SETDIJ:  cpu time      0.1307: 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      0.2210: real time      0.2210
    MIXING:  cpu time      0.1960: real time      0.1961
    --------------------------------------------
      LOOP:  cpu time      0.7385: real time      0.7387

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7050569E-06  (-0.7508612E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268859 magnetization 

 Broyden mixing:
  rms(total) = 0.11010E-02    rms(broyden)= 0.11004E-02
  rms(prec ) = 0.12738E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1287
  1.1287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47378965
  -Hartree energ DENC   =      -381.51384424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98476213
  PAW double counting   =       613.56771642     -615.19108263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80116646
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34657745 eV

  energy without entropy =      -19.34657745  energy(sigma->0) =      -19.34657745


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1278: real time      0.1279
    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      0.2260: real time      0.2261
    MIXING:  cpu time      0.1967: real time      0.1968
    --------------------------------------------
      LOOP:  cpu time      0.7434: real time      0.7437

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1893960E-05  (-0.5770275E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269211 magnetization 

 Broyden mixing:
  rms(total) = 0.47867E-03    rms(broyden)= 0.47857E-03
  rms(prec ) = 0.54183E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4256
  1.1437  1.7074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47378965
  -Hartree energ DENC   =      -381.50620894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98432229
  PAW double counting   =       613.43719828     -615.06046119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80846333
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34657556 eV

  energy without entropy =      -19.34657556  energy(sigma->0) =      -19.34657556


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1278
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3204: real time      0.3206

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2676697E-06  (-0.1480810E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269211 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.47378965
  -Hartree energ DENC   =      -381.50752798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98438028
  PAW double counting   =       613.37350380     -614.99677427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80719498
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34657583 eV

  energy without entropy =      -19.34657583  energy(sigma->0) =      -19.34657583


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2476       2 -43.2649       3 -43.2649       4 -72.5364
 
 
 
 E-fermi :  -5.0212     XC(G=0):  -0.4025     alpha+bet : -0.0982

 val. band max:       -5.3191983720   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6693831079   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6498152642
 Fermi energy:        -5.0211762546

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6623      2.00000
      2     -11.7183      2.00000
      3     -11.7038      2.00000
      4      -5.3192      2.00000
      5      -0.6694      0.00000
      6       0.4043      0.00000
      7       0.6175      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  -4.073   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
  3.641  -0.683  -0.615  -0.015   0.000
 -0.683   0.150   0.115   0.003  -0.000
 -0.615   0.115   0.104   0.002  -0.000
 -0.015   0.003   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      0.2589: real time      0.2589
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2872: 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      0.1983: real time      0.1989
    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      84.07188    83.77211   -36.37023    -0.00074    -0.00509    -0.00026
  Hartree   134.88397   134.85665   111.76644    -0.00011     0.00004    -0.00005
  E(xc)     -30.82791   -30.82874   -31.28811    -0.00000     0.00000    -0.00000
  Local    -282.79998  -282.57850  -173.12430     0.00064     0.00274     0.00025
  n-local   -23.17552   -23.16654   -25.44777     0.00001     0.00015    -0.00001
  augment     1.18214     1.18338     2.11427     0.00000     0.00004     0.00000
  Kinetic   116.48407   116.52113   152.17776     0.00014     0.00012     0.00008
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04776    -0.10691    -0.03834    -0.00006    -0.00200     0.00001
  in kB      -0.04428    -0.09913    -0.03555    -0.00006    -0.00185     0.00001
  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
 -----------------------------------------------------------------------------------------------
   0.323E-03 -.717E+02 -.169E+01   -.329E-03 0.792E+02 0.191E+01   0.456E-04 -.756E+01 -.171E+00   -.757E-06 -.152E-03 -.418E-03
   -.623E+02 0.359E+02 -.170E+01   0.688E+02 -.397E+02 0.192E+01   -.658E+01 0.379E+01 -.173E+00   -.277E-04 0.682E-04 -.415E-03
   0.623E+02 0.359E+02 -.170E+01   -.688E+02 -.397E+02 0.192E+01   0.658E+01 0.379E+01 -.173E+00   0.266E-04 0.679E-04 -.415E-03
   -.965E-04 -.683E-01 0.325E+01   -.156E-04 0.122E+00 -.576E+01   -.120E-03 0.209E-01 0.236E+01   -.630E-05 0.158E-02 -.306E-02
 -----------------------------------------------------------------------------------------------
   0.154E-03 -.456E-01 -.184E+01   -.881E-14 0.470E-14 0.000E+00   -.146E-03 0.443E-01 0.184E+01   -.817E-05 0.156E-02 -.431E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76893      5.99674         0.000039     -0.068195      0.048581
      6.86909      5.26349      5.99676        -0.002804     -0.003857      0.050871
      5.13091      5.26349      5.99677         0.003004     -0.003788      0.050862
      6.00000      5.76436      5.96972        -0.000239      0.075840     -0.150314
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000259     -0.000334


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34657583 eV

  energy  without entropy=      -19.34657583  energy(sigma->0) =      -19.34657583
 d Force =-0.2263402E-03[-0.265E-03,-0.187E-03]  d Energy =-0.2249427E-03-0.140E-05
 d Force = 0.8950869E-01[ 0.896E-01, 0.895E-01]  d Ewald  = 0.8950869E-01 0.130E-08
 


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


    POTLOK:  cpu time      0.2857: real time      0.2858


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


 stress matrix after NEB project (eV)
     -0.04776     -0.00006      0.00001
     -0.00006     -0.10691     -0.00200
      0.00001     -0.00200     -0.03834
  FORCES: max atom, RMS     0.168363    0.100719
  FORCE total and by dimension    0.201439    0.150314
  Stress total and by dimension    0.123243    0.106911
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.03221
 OPT: FIRE, alpha         0.09510


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


      MLFF:  cpu time      0.0006: real time      0.0017
    WAVPRE:  cpu time      0.4462: real time      0.4463
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      4.3759: real time      4.3797


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1289: real time      0.1291
    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      0.2232: real time      0.2233
    MIXING:  cpu time      0.1946: real time      0.1946
    --------------------------------------------
      LOOP:  cpu time      0.7138: real time      0.7141

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2095779E-03  (-0.1241159E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272646 magnetization 

 Broyden mixing:
  rms(total) = 0.24390E-02    rms(broyden)= 0.24137E-02
  rms(prec ) = 0.28541E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.60606413
  -Hartree energ DENC   =      -381.57676271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98790288
  PAW double counting   =       613.32550192     -614.94875240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87356748
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34636598 eV

  energy without entropy =      -19.34636598  energy(sigma->0) =      -19.34636598


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1289: real time      0.1290
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2243: real time      0.2244
    MIXING:  cpu time      0.1958: real time      0.1958
    --------------------------------------------
      LOOP:  cpu time      0.7164: real time      0.7165

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6146916E-05  (-0.1326990E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3271687 magnetization 

 Broyden mixing:
  rms(total) = 0.15596E-02    rms(broyden)= 0.15583E-02
  rms(prec ) = 0.18078E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2923
  1.2923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.60606413
  -Hartree energ DENC   =      -381.60781034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98968069
  PAW double counting   =       613.60666048     -615.23036306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84383940
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34635983 eV

  energy without entropy =      -19.34635983  energy(sigma->0) =      -19.34635983


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1277
    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      0.2215: real time      0.2215
    MIXING:  cpu time      0.1966: real time      0.1967
    --------------------------------------------
      LOOP:  cpu time      0.7380: real time      0.7382

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4313759E-05  (-0.1575355E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3271142 magnetization 

 Broyden mixing:
  rms(total) = 0.63401E-03    rms(broyden)= 0.63379E-03
  rms(prec ) = 0.74490E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4331
  1.2759  1.5903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.60606413
  -Hartree energ DENC   =      -381.61827991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99028514
  PAW double counting   =       613.83923673     -615.46312714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83378215
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34635552 eV

  energy without entropy =      -19.34635552  energy(sigma->0) =      -19.34635552


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




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1267: real time      0.1268
    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
    --------------------------------------------
      LOOP:  cpu time      0.2942: real time      0.2943

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4570637E-06  (-0.3556122E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3271142 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.60606413
  -Hartree energ DENC   =      -381.61207577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98995848
  PAW double counting   =       613.92789810     -615.55176514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83968253
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34635506 eV

  energy without entropy =      -19.34635506  energy(sigma->0) =      -19.34635506


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2681       2 -43.2634       3 -43.2634       4 -72.5364
 
 
 
 E-fermi :  -5.0218     XC(G=0):  -0.4027     alpha+bet : -0.0982

 val. band max:       -5.3198779968   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6677625419   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6521154549
 Fermi energy:        -5.0218151728

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6679      2.00000
      2     -11.7174      2.00000
      3     -11.7147      2.00000
      4      -5.3199      2.00000
      5      -0.6678      0.00000
      6       0.4043      0.00000
      7       0.6193      0.00000
      8       0.6223      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  -0.301   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
  3.648  -0.683  -0.619  -0.014   0.000
 -0.683   0.150   0.115   0.003  -0.000
 -0.619   0.115   0.105   0.002  -0.000
 -0.014   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      0.2610: real time      0.2612
    FORLOC:  cpu time      0.0261: real time      0.0261
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2861: real time      0.2862
    FORCOR:  cpu time      0.1174: real time      0.1174
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1986: real time      0.1986
    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      83.97534    84.02094   -36.39025    -0.00042     0.00049     0.00001
  Hartree   134.90841   134.90678   111.80294    -0.00002    -0.00017    -0.00000
  E(xc)     -30.83424   -30.83425   -31.29398    -0.00000    -0.00000     0.00000
  Local    -282.76465  -282.78651  -173.15823     0.00028    -0.00007     0.00000
  n-local   -23.18790   -23.19079   -25.46049     0.00002    -0.00008    -0.00000
  augment     1.18315     1.18264     2.11523     0.00000     0.00000     0.00000
  Kinetic   116.53996   116.53980   152.21482     0.00003     0.00014     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04633    -0.02778    -0.03636    -0.00011     0.00031     0.00001
  in kB      -0.04296    -0.02576    -0.03371    -0.00011     0.00029     0.00001
  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
 -----------------------------------------------------------------------------------------------
   0.148E-03 -.719E+02 -.158E+01   -.157E-03 0.795E+02 0.179E+01   0.198E-04 -.761E+01 -.161E+00   0.503E-06 0.698E-03 -.986E-03
   -.622E+02 0.359E+02 -.158E+01   0.688E+02 -.397E+02 0.179E+01   -.658E+01 0.380E+01 -.161E+00   0.418E-03 -.340E-03 -.967E-03
   0.622E+02 0.359E+02 -.158E+01   -.688E+02 -.397E+02 0.179E+01   0.658E+01 0.380E+01 -.161E+00   -.417E-03 -.340E-03 -.967E-03
   0.315E-03 0.313E-01 0.304E+01   -.526E-03 -.464E-01 -.538E+01   -.577E-04 -.423E-02 0.220E+01   0.275E-05 -.236E-02 -.738E-02
 -----------------------------------------------------------------------------------------------
   0.152E-03 0.149E-01 -.171E+01   -.714E-14 -.120E-13 0.888E-15   -.158E-03 -.141E-01 0.171E+01   0.399E-05 -.235E-02 -.103E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76799      5.99630         0.000012      0.015938      0.047666
      6.86878      5.26354      5.99630        -0.003684      0.002613      0.047079
      5.13122      5.26354      5.99630         0.003937      0.002746      0.047072
      6.00000      5.76520      5.97110        -0.000265     -0.021297     -0.141817
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.001596     -0.001084


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34635506 eV

  energy  without entropy=      -19.34635506  energy(sigma->0) =      -19.34635506
 d Force =-0.2173709E-03[-0.290E-03,-0.145E-03]  d Energy =-0.2207633E-03 0.339E-05
 d Force =-0.1322744E+00[-0.132E+00,-0.132E+00]  d Ewald  =-0.1322745E+00 0.505E-07
 


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


    POTLOK:  cpu time      0.2866: real time      0.2866


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


 stress matrix after NEB project (eV)
     -0.04633     -0.00011      0.00001
     -0.00011     -0.02778      0.00031
      0.00001      0.00031     -0.03636
  FORCES: max atom, RMS     0.143408    0.083017
  FORCE total and by dimension    0.166035    0.141817
  Stress total and by dimension    0.065122    0.046332
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0013
    WAVPRE:  cpu time      0.4430: real time      0.4433
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      4.3252: real time      4.3280


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1292
    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      0.2242: real time      0.2242
    MIXING:  cpu time      0.1946: real time      0.1946
    --------------------------------------------
      LOOP:  cpu time      0.7153: real time      0.7156

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1598961E-03  (-0.3305546E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3271572 magnetization 

 Broyden mixing:
  rms(total) = 0.88001E-03    rms(broyden)= 0.85366E-03
  rms(prec ) = 0.10353E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.60835935
  -Hartree energ DENC   =      -381.61520707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99012307
  PAW double counting   =       614.01455726     -615.63848555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83879035
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34619562 eV

  energy without entropy =      -19.34619562  energy(sigma->0) =      -19.34619562


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1274
    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      0.2240: real time      0.2241
    MIXING:  cpu time      0.1959: real time      0.1959
    --------------------------------------------
      LOOP:  cpu time      0.7268: real time      0.7271

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1439304E-05  (-0.2316437E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3271541 magnetization 

 Broyden mixing:
  rms(total) = 0.68170E-03    rms(broyden)= 0.68079E-03
  rms(prec ) = 0.83918E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9541
  0.9541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.60835935
  -Hartree energ DENC   =      -381.61579556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99015478
  PAW double counting   =       614.02632041     -615.65027578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83820505
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34619418 eV

  energy without entropy =      -19.34619418  energy(sigma->0) =      -19.34619418


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1280
    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      0.2215: real time      0.2215
    MIXING:  cpu time      0.1966: real time      0.1966
    --------------------------------------------
      LOOP:  cpu time      0.7254: real time      0.7256

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1547053E-05  (-0.1623050E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3271525 magnetization 

 Broyden mixing:
  rms(total) = 0.33865E-03    rms(broyden)= 0.33860E-03
  rms(prec ) = 0.44273E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5390
  0.9768  2.1011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.60835935
  -Hartree energ DENC   =      -381.61614143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99017259
  PAW double counting   =       614.03996883     -615.66393956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83786010
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34619264 eV

  energy without entropy =      -19.34619264  energy(sigma->0) =      -19.34619264


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




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1264: real time      0.1266
    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      0.3062: real time      0.3065

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2606768E-06  (-0.1429422E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3271525 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.60835935
  -Hartree energ DENC   =      -381.61626200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99017899
  PAW double counting   =       614.05377774     -615.67776075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83773338
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34619238 eV

  energy without entropy =      -19.34619238  energy(sigma->0) =      -19.34619238


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2679       2 -43.2634       3 -43.2634       4 -72.5357
 
 
 
 E-fermi :  -5.0217     XC(G=0):  -0.4040     alpha+bet : -0.0982

 val. band max:       -5.3193819991   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6674984052   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6518835939
 Fermi energy:        -5.0216988335

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6675      2.00000
      2     -11.7173      2.00000
      3     -11.7147      2.00000
      4      -5.3194      2.00000
      5      -0.6675      0.00000
      6       0.4004      0.00000
      7       0.6194      0.00000
      8       0.6223      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  -0.301   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
  3.648  -0.684  -0.619  -0.014   0.000
 -0.684   0.150   0.115   0.003  -0.000
 -0.619   0.115   0.105   0.002  -0.000
 -0.014   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      0.2551: real time      0.2552
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0314
    STRESS:  cpu time      0.2861: real time      0.2862
    FORCOR:  cpu time      0.1174: real time      0.1174
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1980: real time      0.1981
    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      83.98334    84.02742   -36.40243    -0.00043     0.00039     0.00001
  Hartree   134.90941   134.90692   111.80011    -0.00002    -0.00024    -0.00000
  E(xc)     -30.83447   -30.83448   -31.29429    -0.00000    -0.00000    -0.00000
  Local    -282.77188  -282.79084  -173.14747     0.00028     0.00018    -0.00000
  n-local   -23.18826   -23.19128   -25.46108     0.00002    -0.00012    -0.00000
  augment     1.18310     1.18263     2.11531     0.00000     0.00000    -0.00000
  Kinetic   116.53696   116.53813   152.21728     0.00003     0.00028     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04818    -0.02790    -0.03897    -0.00012     0.00049     0.00001
  in kB      -0.04467    -0.02587    -0.03613    -0.00011     0.00046     0.00001
  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
 -----------------------------------------------------------------------------------------------
   0.148E-03 -.719E+02 -.151E+01   -.157E-03 0.795E+02 0.171E+01   0.199E-04 -.761E+01 -.154E+00   -.647E-08 -.195E-04 -.347E-03
   -.622E+02 0.359E+02 -.151E+01   0.688E+02 -.397E+02 0.171E+01   -.658E+01 0.380E+01 -.153E+00   -.108E-04 -.398E-04 -.347E-03
   0.622E+02 0.359E+02 -.151E+01   -.688E+02 -.397E+02 0.171E+01   0.658E+01 0.380E+01 -.153E+00   0.107E-04 -.399E-04 -.347E-03
   0.325E-03 0.317E-01 0.290E+01   -.536E-03 -.491E-01 -.513E+01   -.578E-04 -.362E-02 0.209E+01   0.714E-06 -.342E-03 -.561E-03
 -----------------------------------------------------------------------------------------------
   0.158E-03 0.139E-01 -.163E+01   -.208E-13 0.765E-14 0.888E-15   -.159E-03 -.138E-01 0.163E+01   0.614E-06 -.441E-03 -.160E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76800      5.99601         0.000012      0.016849      0.045745
      6.86880      5.26354      5.99602        -0.003349      0.002096      0.045225
      5.13120      5.26353      5.99602         0.003605      0.002231      0.045218
      6.00000      5.76520      5.97196        -0.000268     -0.021176     -0.136188
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000381     -0.001185


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34619238 eV

  energy  without entropy=      -19.34619238  energy(sigma->0) =      -19.34619238
 d Force =-0.1604550E-03[-0.157E-03,-0.164E-03]  d Energy =-0.1626861E-03 0.223E-05
 d Force =-0.2295212E-02[-0.215E-02,-0.244E-02]  d Ewald  =-0.2295215E-02 0.266E-08
 


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


    POTLOK:  cpu time      0.2848: real time      0.2850


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


 stress matrix after NEB project (eV)
     -0.04818     -0.00012      0.00001
     -0.00012     -0.02790      0.00049
      0.00001      0.00049     -0.03897
  FORCES: max atom, RMS     0.137825    0.079837
  FORCE total and by dimension    0.159674    0.136188
  Stress total and by dimension    0.067965    0.048181
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4519: real time      0.4520
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      4.3371: real time      4.3399


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1272
    SETDIJ:  cpu time      0.1305: 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      0.2235: real time      0.2236
    MIXING:  cpu time      0.1947: real time      0.1947
    --------------------------------------------
      LOOP:  cpu time      0.7128: real time      0.7130

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1546651E-03  (-0.3872281E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3268618 magnetization 

 Broyden mixing:
  rms(total) = 0.15519E-02    rms(broyden)= 0.15363E-02
  rms(prec ) = 0.18319E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.48920368
  -Hartree energ DENC   =      -381.55315920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98695978
  PAW double counting   =       614.05934838     -615.68333419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.77861343
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34634730 eV

  energy without entropy =      -19.34634730  energy(sigma->0) =      -19.34634730


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    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      0.2207: real time      0.2208
    MIXING:  cpu time      0.1957: real time      0.1958
    --------------------------------------------
      LOOP:  cpu time      0.7115: real time      0.7118

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2787142E-05  (-0.4332786E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269297 magnetization 

 Broyden mixing:
  rms(total) = 0.93262E-03    rms(broyden)= 0.93175E-03
  rms(prec ) = 0.10517E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1762
  1.1762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.48920368
  -Hartree energ DENC   =      -381.52686252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98545433
  PAW double counting   =       613.84292464     -615.46653646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80377586
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34634452 eV

  energy without entropy =      -19.34634452  energy(sigma->0) =      -19.34634452


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1292
    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      0.2255: real time      0.2256
    MIXING:  cpu time      0.1966: real time      0.1966
    --------------------------------------------
      LOOP:  cpu time      0.7184: real time      0.7186

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1486210E-05  (-0.5270856E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269669 magnetization 

 Broyden mixing:
  rms(total) = 0.44368E-03    rms(broyden)= 0.44360E-03
  rms(prec ) = 0.49223E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3549
  1.3549  1.3549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.48920368
  -Hartree energ DENC   =      -381.51786078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98493235
  PAW double counting   =       613.63870752     -615.26215774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81241869
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34634600 eV

  energy without entropy =      -19.34634600  energy(sigma->0) =      -19.34634600


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




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1269: real time      0.1270
    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      0.2258: real time      0.2258
    MIXING:  cpu time      0.1980: real time      0.1980
    --------------------------------------------
      LOOP:  cpu time      0.7300: real time      0.7302

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1570198E-05  (-0.9382171E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269513 magnetization 

 Broyden mixing:
  rms(total) = 0.20769E-03    rms(broyden)= 0.20768E-03
  rms(prec ) = 0.23384E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5568
  2.5399  1.0653  1.0653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.48920368
  -Hartree energ DENC   =      -381.52140264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98511219
  PAW double counting   =       613.52661311     -615.15005585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80906573
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34634757 eV

  energy without entropy =      -19.34634757  energy(sigma->0) =      -19.34634757


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




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    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      0.2203: real time      0.2204
    MIXING:  cpu time      0.1990: real time      0.1991
    --------------------------------------------
      LOOP:  cpu time      0.7261: real time      0.7264

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1373548E-05  (-0.3742765E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269581 magnetization 

 Broyden mixing:
  rms(total) = 0.55123E-04    rms(broyden)= 0.55108E-04
  rms(prec ) = 0.69819E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4526
  2.3130  1.3255  1.1586  1.0133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.48920368
  -Hartree energ DENC   =      -381.51957781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98500173
  PAW double counting   =       613.41245397     -615.03583520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81084299
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34634895 eV

  energy without entropy =      -19.34634895  energy(sigma->0) =      -19.34634895


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




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1266: real time      0.1267
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.0490: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3061: real time      0.3063

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4364271E-06  (-0.4438499E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269581 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.48920368
  -Hartree energ DENC   =      -381.51978352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98501553
  PAW double counting   =       613.41719603     -615.04057983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81064895
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34634938 eV

  energy without entropy =      -19.34634938  energy(sigma->0) =      -19.34634938


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2619       2 -43.2589       3 -43.2589       4 -72.5363
 
 
 
 E-fermi :  -5.0220     XC(G=0):  -0.4064     alpha+bet : -0.0982

 val. band max:       -5.3188528383   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6702954310   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6485574073
 Fermi energy:        -5.0220449146

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6627      2.00000
      2     -11.7144      2.00000
      3     -11.7093      2.00000
      4      -5.3189      2.00000
      5      -0.6703      0.00000
      6       0.3996      0.00000
      7       0.6151      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  -4.073   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
  3.645  -0.683  -0.617  -0.014  -0.000
 -0.683   0.150   0.115   0.003   0.000
 -0.617   0.115   0.105   0.002   0.000
 -0.014   0.003   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      0.2566: real time      0.2566
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0315: real time      0.0315
    STRESS:  cpu time      0.2856: real time      0.2857
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.2008: real time      0.2008
    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      83.87512    84.00451   -36.39045     0.00006    -0.00544     0.00002
  Hartree   134.86498   134.88803   111.76744     0.00001    -0.00132     0.00000
  E(xc)     -30.82924   -30.82863   -31.28883     0.00000    -0.00003     0.00000
  Local    -282.64754  -282.76727  -173.11194    -0.00005     0.00546    -0.00001
  n-local   -23.17294   -23.17463   -25.45018    -0.00000    -0.00011     0.00000
  augment     1.18314     1.18241     2.11461    -0.00000     0.00004    -0.00000
  Kinetic   116.51879   116.49038   152.18720    -0.00001     0.00177    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07411    -0.07160    -0.03856     0.00001     0.00038    -0.00000
  in kB      -0.06871    -0.06639    -0.03575     0.00001     0.00035    -0.00000
  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
 -----------------------------------------------------------------------------------------------
   -.147E-04 -.718E+02 -.158E+01   0.148E-04 0.794E+02 0.179E+01   -.234E-05 -.759E+01 -.160E+00   0.130E-06 0.382E-04 0.765E-04
   -.622E+02 0.359E+02 -.158E+01   0.687E+02 -.397E+02 0.179E+01   -.657E+01 0.380E+01 -.161E+00   0.322E-04 -.499E-04 0.766E-04
   0.622E+02 0.359E+02 -.158E+01   -.687E+02 -.397E+02 0.179E+01   0.657E+01 0.380E+01 -.161E+00   -.318E-04 -.498E-04 0.766E-04
   -.282E-04 -.336E-01 0.303E+01   0.552E-04 0.321E-01 -.537E+01   0.855E-05 -.134E-01 0.220E+01   -.654E-06 -.188E-03 0.294E-03
 -----------------------------------------------------------------------------------------------
   -.186E-04 0.115E-01 -.172E+01   -.118E-13 0.124E-14 -.178E-14   0.194E-04 -.117E-01 0.172E+01   -.129E-06 -.249E-03 0.524E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76874      5.99627        -0.000002     -0.014378      0.047120
      6.86895      5.26311      5.99633        -0.018466      0.014654      0.046708
      5.13106      5.26311      5.99633         0.018433      0.014638      0.046709
      6.00000      5.76532      5.97108         0.000035     -0.014914     -0.140538
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000448      0.000005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34634938 eV

  energy  without entropy=      -19.34634938  energy(sigma->0) =      -19.34634938
 d Force = 0.1506143E-03[ 0.134E-03, 0.167E-03]  d Energy = 0.1570050E-03-0.639E-05
 d Force = 0.1191556E+00[ 0.119E+00, 0.119E+00]  d Ewald  = 0.1191557E+00-0.970E-07
 


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


    POTLOK:  cpu time      0.2875: real time      0.2875


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


 stress matrix after NEB project (eV)
     -0.07411      0.00001     -0.00000
      0.00001     -0.07160      0.00038
     -0.00000      0.00038     -0.03856
  FORCES: max atom, RMS     0.141327    0.083477
  FORCE total and by dimension    0.166954    0.140538
  Stress total and by dimension    0.110026    0.074107
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.03543
 OPT: FIRE, alpha         0.09415


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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.4466: real time      0.4467
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      5.7694: real time      5.7727


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1270: real time      0.1270
    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      0.2224: real time      0.2224
    MIXING:  cpu time      0.1947: real time      0.1948
    --------------------------------------------
      LOOP:  cpu time      0.7111: real time      0.7113

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2944677E-03  (-0.1335964E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3273605 magnetization 

 Broyden mixing:
  rms(total) = 0.24952E-02    rms(broyden)= 0.24601E-02
  rms(prec ) = 0.29324E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65436971
  -Hartree energ DENC   =      -381.60700595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98946221
  PAW double counting   =       613.40893881     -615.03231976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.89274717
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34605448 eV

  energy without entropy =      -19.34605448  energy(sigma->0) =      -19.34605448


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1271: real time      0.1272
    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      0.2196: real time      0.2197
    MIXING:  cpu time      0.1958: real time      0.1959
    --------------------------------------------
      LOOP:  cpu time      0.7097: real time      0.7099

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7558596E-05  (-0.1326081E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272710 magnetization 

 Broyden mixing:
  rms(total) = 0.16182E-02    rms(broyden)= 0.16166E-02
  rms(prec ) = 0.18595E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0950
  1.0950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65436971
  -Hartree energ DENC   =      -381.64384698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99156944
  PAW double counting   =       613.68905210     -615.31295311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85748574
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34604692 eV

  energy without entropy =      -19.34604692  energy(sigma->0) =      -19.34604692


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1278
    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      0.2263: real time      0.2263
    MIXING:  cpu time      0.1968: real time      0.1968
    --------------------------------------------
      LOOP:  cpu time      0.7179: real time      0.7181

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3325390E-05  (-0.1301054E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272231 magnetization 

 Broyden mixing:
  rms(total) = 0.76981E-03    rms(broyden)= 0.76971E-03
  rms(prec ) = 0.88632E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3730
  1.3730  1.3730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65436971
  -Hartree energ DENC   =      -381.65585108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99226327
  PAW double counting   =       613.96837018     -615.59249218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84595116
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34604359 eV

  energy without entropy =      -19.34604359  energy(sigma->0) =      -19.34604359


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1292: real time      0.1293
    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
    --------------------------------------------
      LOOP:  cpu time      0.3084: real time      0.3085

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1207591E-06  (-0.3052999E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272231 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65436971
  -Hartree energ DENC   =      -381.65180011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99206523
  PAW double counting   =       614.15846980     -615.78262670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84976907
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34604347 eV

  energy without entropy =      -19.34604347  energy(sigma->0) =      -19.34604347


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2735       2 -43.2640       3 -43.2639       4 -72.5359
 
 
 
 E-fermi :  -5.0233     XC(G=0):  -0.4029     alpha+bet : -0.0982

 val. band max:       -5.3195757933   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6678499904   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6517258029
 Fermi energy:        -5.0233488955

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6695      2.00000
      2     -11.7210      2.00000
      3     -11.7149      2.00000
      4      -5.3196      2.00000
      5      -0.6678      0.00000
      6       0.4064      0.00000
      7       0.6192      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  -4.074   0.014   0.000  -0.000
 -4.074  -6.942   0.028   0.001  -0.000
  0.014   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
  3.650  -0.684  -0.620  -0.013   0.000
 -0.684   0.150   0.115   0.003  -0.000
 -0.620   0.115   0.105   0.002  -0.000
 -0.013   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      0.2610: real time      0.2612
    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      0.2860
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1981: real time      0.1981
    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      83.97757    84.08974   -36.41298    -0.00060     0.00065     0.00001
  Hartree   134.92176   134.92203   111.81246    -0.00003    -0.00041    -0.00000
  E(xc)     -30.83649   -30.83640   -31.29628    -0.00000    -0.00001    -0.00000
  Local    -282.78230  -282.84453  -173.15606     0.00040     0.00034    -0.00000
  n-local   -23.19338   -23.19927   -25.46569     0.00002    -0.00018    -0.00000
  augment     1.18334     1.18250     2.11572     0.00000    -0.00000     0.00000
  Kinetic   116.55231   116.54862   152.23178     0.00005     0.00051     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04358    -0.00371    -0.03746    -0.00016     0.00090     0.00001
  in kB      -0.04041    -0.00344    -0.03473    -0.00015     0.00083     0.00001
  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
 -----------------------------------------------------------------------------------------------
   0.213E-03 -.719E+02 -.145E+01   -.224E-03 0.796E+02 0.164E+01   0.288E-04 -.762E+01 -.147E+00   -.105E-05 0.581E-03 -.119E-02
   -.622E+02 0.359E+02 -.144E+01   0.688E+02 -.397E+02 0.163E+01   -.658E+01 0.380E+01 -.147E+00   0.334E-03 -.218E-03 -.119E-02
   0.622E+02 0.359E+02 -.144E+01   -.688E+02 -.397E+02 0.163E+01   0.658E+01 0.380E+01 -.147E+00   -.333E-03 -.216E-03 -.119E-02
   0.461E-03 0.609E-01 0.278E+01   -.740E-03 -.954E-01 -.491E+01   -.810E-04 -.855E-02 0.200E+01   -.166E-04 -.846E-03 -.100E-01
 -----------------------------------------------------------------------------------------------
   0.235E-03 0.274E-01 -.155E+01   -.436E-15 0.127E-13 -.888E-15   -.222E-03 -.276E-01 0.156E+01   -.169E-04 -.700E-03 -.136E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76770      5.99573         0.000018      0.039660      0.043978
      6.86870      5.26359      5.99575        -0.001439      0.001942      0.042954
      5.13129      5.26359      5.99575         0.001797      0.002128      0.042944
      6.00000      5.76538      5.97276        -0.000376     -0.043729     -0.129876
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000870     -0.000873


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34604347 eV

  energy  without entropy=      -19.34604347  energy(sigma->0) =      -19.34604347
 d Force =-0.3037182E-03[-0.331E-03,-0.277E-03]  d Energy =-0.3059088E-03 0.219E-05
 d Force =-0.1651655E+00[-0.165E+00,-0.166E+00]  d Ewald  =-0.1651660E+00 0.479E-06
 


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


    POTLOK:  cpu time      0.2869: real time      0.2870


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


 stress matrix after NEB project (eV)
     -0.04358     -0.00016      0.00001
     -0.00016     -0.00371      0.00090
      0.00001      0.00090     -0.03746
  FORCES: max atom, RMS     0.137041    0.080607
  FORCE total and by dimension    0.161214    0.129876
  Stress total and by dimension    0.057600    0.043582
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0014
    WAVPRE:  cpu time      0.4535: real time      0.4536
    FEWALD:  cpu time      0.0020: real time      0.0020
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      4.3196: real time      4.3224


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1267: real time      0.1268
    SETDIJ:  cpu time      0.1301: real time      0.1303
     EDDAV:  cpu time      0.0369: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2246: real time      0.2247
    MIXING:  cpu time      0.1950: real time      0.1950
    --------------------------------------------
      LOOP:  cpu time      0.7134: real time      0.7138

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1519305E-03  (-0.3360259E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272273 magnetization 

 Broyden mixing:
  rms(total) = 0.90329E-03    rms(broyden)= 0.87772E-03
  rms(prec ) = 0.10334E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65541581
  -Hartree energ DENC   =      -381.65488694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99225143
  PAW double counting   =       614.31147541     -615.93570894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84798997
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34619552 eV

  energy without entropy =      -19.34619552  energy(sigma->0) =      -19.34619552


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1276
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.0369: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2198: real time      0.2199
    MIXING:  cpu time      0.1962: real time      0.1963
    --------------------------------------------
      LOOP:  cpu time      0.7108: real time      0.7111

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4130461E-06  (-0.2794692E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272222 magnetization 

 Broyden mixing:
  rms(total) = 0.76154E-03    rms(broyden)= 0.76078E-03
  rms(prec ) = 0.87124E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  0.7588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65541581
  -Hartree energ DENC   =      -381.65453059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99223287
  PAW double counting   =       614.31266232     -615.93688885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84833517
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34619594 eV

  energy without entropy =      -19.34619594  energy(sigma->0) =      -19.34619594


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1275
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2948: real time      0.2949

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3735386E-06  (-0.1190170E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3272222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.65541581
  -Hartree energ DENC   =      -381.65428536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99221875
  PAW double counting   =       614.31360534     -615.93782183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84857670
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34619631 eV

  energy without entropy =      -19.34619631  energy(sigma->0) =      -19.34619631


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2730       2 -43.2637       3 -43.2637       4 -72.5355
 
 
 
 E-fermi :  -5.0228     XC(G=0):  -0.4037     alpha+bet : -0.0982

 val. band max:       -5.3197793309   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6674076463   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6523716846
 Fermi energy:        -5.0227771829

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6694      2.00000
      2     -11.7205      2.00000
      3     -11.7145      2.00000
      4      -5.3198      2.00000
      5      -0.6674      0.00000
      6       0.4029      0.00000
      7       0.6198      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  -4.073   0.014   0.000  -0.000
 -4.073  -6.942   0.028   0.001  -0.000
  0.014   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
  3.650  -0.684  -0.620  -0.014   0.000
 -0.684   0.150   0.115   0.003  -0.000
 -0.620   0.115   0.105   0.002  -0.000
 -0.014   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      0.2639: real time      0.2642
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2860: real time      0.2861
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1974: real time      0.1974
    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      83.97260    84.08409   -36.40131    -0.00061     0.00097     0.00001
  Hartree   134.91988   134.92020   111.81409    -0.00003    -0.00042    -0.00000
  E(xc)     -30.83673   -30.83662   -31.29641    -0.00000    -0.00001    -0.00000
  Local    -282.77703  -282.83878  -173.16683     0.00041     0.00020     0.00000
  n-local   -23.19298   -23.19882   -25.46502     0.00002    -0.00019    -0.00000
  augment     1.18332     1.18249     2.11551     0.00000    -0.00000    -0.00000
  Kinetic   116.55318   116.54962   152.22725     0.00005     0.00049     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04417    -0.00421    -0.03912    -0.00016     0.00105     0.00001
  in kB      -0.04096    -0.00391    -0.03627    -0.00015     0.00097     0.00001
  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
 -----------------------------------------------------------------------------------------------
   0.217E-03 -.719E+02 -.152E+01   -.229E-03 0.796E+02 0.172E+01   0.292E-04 -.762E+01 -.155E+00   -.145E-06 -.467E-04 0.176E-02
   -.622E+02 0.359E+02 -.152E+01   0.688E+02 -.397E+02 0.172E+01   -.658E+01 0.380E+01 -.154E+00   -.602E-05 0.160E-04 0.176E-02
   0.622E+02 0.359E+02 -.152E+01   -.688E+02 -.397E+02 0.172E+01   0.658E+01 0.380E+01 -.154E+00   0.562E-05 0.159E-04 0.176E-02
   0.450E-03 0.595E-01 0.289E+01   -.745E-03 -.948E-01 -.515E+01   -.824E-04 -.837E-02 0.210E+01   0.530E-07 0.252E-03 0.211E-01
 -----------------------------------------------------------------------------------------------
   0.225E-03 0.264E-01 -.167E+01   0.891E-14 -.852E-14 0.178E-14   -.224E-03 -.272E-01 0.164E+01   -.493E-06 0.237E-03 0.264E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76767      5.99602         0.000017      0.040039      0.046377
      6.86868      5.26361      5.99604        -0.000894      0.001552      0.045298
      5.13132      5.26361      5.99604         0.001255      0.001741      0.045286
      6.00000      5.76538      5.97189        -0.000378     -0.043332     -0.136961
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000484      0.000242


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34619631 eV

  energy  without entropy=      -19.34619631  energy(sigma->0) =      -19.34619631
 d Force = 0.1529936E-03[ 0.157E-03, 0.149E-03]  d Energy = 0.1528379E-03 0.156E-06
 d Force =-0.1046106E-02[-0.904E-03,-0.119E-02]  d Ewald  =-0.1046107E-02 0.338E-09
 


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


    POTLOK:  cpu time      0.2850: real time      0.2851


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


 stress matrix after NEB project (eV)
     -0.04417     -0.00016      0.00001
     -0.00016     -0.00421      0.00105
      0.00001      0.00105     -0.03912
  FORCES: max atom, RMS     0.143653    0.084411
  FORCE total and by dimension    0.168822    0.136961
  Stress total and by dimension    0.059172    0.044174
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4515: real time      0.4517
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      3.5903: real time      3.5931


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    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      0.2279: real time      0.2279
    MIXING:  cpu time      0.1949: real time      0.1949
    --------------------------------------------
      LOOP:  cpu time      0.7181: real time      0.7183

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1658551E-03  (-0.3912742E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269290 magnetization 

 Broyden mixing:
  rms(total) = 0.15874E-02    rms(broyden)= 0.15733E-02
  rms(prec ) = 0.18661E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.52451425
  -Hartree energ DENC   =      -381.58333229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98857318
  PAW double counting   =       614.31457618     -615.93878079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78482829
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34603008 eV

  energy without entropy =      -19.34603008  energy(sigma->0) =      -19.34603008


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1278
    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      0.2267: real time      0.2268
    MIXING:  cpu time      0.1963: real time      0.1964
    --------------------------------------------
      LOOP:  cpu time      0.7178: real time      0.7181

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3587309E-05  (-0.4950407E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269967 magnetization 

 Broyden mixing:
  rms(total) = 0.10063E-02    rms(broyden)= 0.10056E-02
  rms(prec ) = 0.11499E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2058
  1.2058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.52451425
  -Hartree energ DENC   =      -381.55749884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98708235
  PAW double counting   =       614.04902578     -615.67285208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80954564
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34602650 eV

  energy without entropy =      -19.34602650  energy(sigma->0) =      -19.34602650


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1291
    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      0.3088: real time      0.3089

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8598350E-06  (-0.8124861E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3269967 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.52451425
  -Hartree energ DENC   =      -381.54539209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98638381
  PAW double counting   =       613.82552849     -615.44918026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82112751
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34602564 eV

  energy without entropy =      -19.34602564  energy(sigma->0) =      -19.34602564


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2725       2 -43.2555       3 -43.2555       4 -72.5370
 
 
 
 E-fermi :  -5.0212     XC(G=0):  -0.4024     alpha+bet : -0.0982

 val. band max:       -5.3191466671   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6683798095   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6507668575
 Fermi energy:        -5.0211830796

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6642      2.00000
      2     -11.7195      2.00000
      3     -11.7077      2.00000
      4      -5.3191      2.00000
      5      -0.6684      0.00000
      6       0.4031      0.00000
      7       0.6194      0.00000
      8       0.6218      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  -0.301   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
  3.649  -0.684  -0.619  -0.013   0.000
 -0.684   0.150   0.115   0.003  -0.000
 -0.619   0.115   0.105   0.002  -0.000
 -0.013   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      0.2629: real time      0.2629
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2860: real time      0.2860
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1970: real time      0.1971
    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      83.85559    84.08173   -36.41284    -0.00031     0.00375     0.00004
  Hartree   134.88520   134.89455   111.77643    -0.00004    -0.00011     0.00000
  E(xc)     -30.83059   -30.83022   -31.29040    -0.00000    -0.00000     0.00000
  Local    -282.66681  -282.81069  -173.10802     0.00024    -0.00195    -0.00003
  n-local   -23.17487   -23.18455   -25.45499     0.00001    -0.00018    -0.00000
  augment     1.18364     1.18221     2.11515     0.00000    -0.00003    -0.00000
  Kinetic   116.52284   116.50599   152.20351     0.00004    -0.00010    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09140    -0.02737    -0.03755    -0.00005     0.00138     0.00001
  in kB      -0.08474    -0.02538    -0.03482    -0.00005     0.00128     0.00001
  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
 -----------------------------------------------------------------------------------------------
   0.134E-03 -.719E+02 -.145E+01   -.140E-03 0.796E+02 0.164E+01   0.185E-04 -.762E+01 -.147E+00   0.122E-05 0.101E-02 -.126E-02
   -.622E+02 0.359E+02 -.144E+01   0.687E+02 -.397E+02 0.163E+01   -.656E+01 0.379E+01 -.146E+00   0.532E-03 -.531E-03 -.122E-02
   0.622E+02 0.359E+02 -.144E+01   -.687E+02 -.397E+02 0.163E+01   0.656E+01 0.379E+01 -.146E+00   -.535E-03 -.534E-03 -.122E-02
   0.268E-04 0.952E-01 0.279E+01   -.138E-03 -.150E+00 -.491E+01   -.495E-04 -.162E-01 0.201E+01   0.288E-04 -.460E-02 -.130E-01
 -----------------------------------------------------------------------------------------------
   0.592E-04 0.496E-01 -.155E+01   0.644E-14 -.672E-14 -.888E-15   -.808E-04 -.461E-01 0.157E+01   0.270E-04 -.466E-02 -.167E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76811      5.99576         0.000012      0.032690      0.044257
      6.86922      5.26325      5.99576        -0.031127      0.021103      0.042289
      5.13078      5.26325      5.99576         0.031248      0.021160      0.042288
      6.00000      5.76566      5.97271        -0.000134     -0.074953     -0.128833
 -----------------------------------------------------------------------------------
    total drift:                                0.000005     -0.001175     -0.000751


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34602564 eV

  energy  without entropy=      -19.34602564  energy(sigma->0) =      -19.34602564
 d Force =-0.1722344E-03[-0.197E-03,-0.148E-03]  d Energy =-0.1706758E-03-0.156E-05
 d Force = 0.1309015E+00[ 0.131E+00, 0.131E+00]  d Ewald  = 0.1309016E+00-0.829E-07
 


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


    POTLOK:  cpu time      0.2848: real time      0.2848


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


 stress matrix after NEB project (eV)
     -0.09140     -0.00005      0.00001
     -0.00005     -0.02737      0.00138
      0.00001      0.00138     -0.03755
  FORCES: max atom, RMS     0.149050    0.088964
  FORCE total and by dimension    0.177928    0.128833
  Stress total and by dimension    0.102551    0.091398
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.03897
 OPT: FIRE, alpha         0.09321


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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.4478: real time      0.4481
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      3.6113: real time      3.6144


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1269
    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      0.2210: real time      0.2210
    MIXING:  cpu time      0.1956: real time      0.1957
    --------------------------------------------
      LOOP:  cpu time      0.7110: real time      0.7113

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3014531E-03  (-0.1975776E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3274970 magnetization 

 Broyden mixing:
  rms(total) = 0.29099E-02    rms(broyden)= 0.28657E-02
  rms(prec ) = 0.34479E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70941755
  -Hartree energ DENC   =      -381.64797021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99161950
  PAW double counting   =       613.74446996     -615.36814916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.90836036
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34572504 eV

  energy without entropy =      -19.34572504  energy(sigma->0) =      -19.34572504


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1277
    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      0.2209: real time      0.2211
    MIXING:  cpu time      0.1967: real time      0.1967
    --------------------------------------------
      LOOP:  cpu time      0.7128: real time      0.7131

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1490547E-04  (-0.1647366E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3273804 magnetization 

 Broyden mixing:
  rms(total) = 0.18695E-02    rms(broyden)= 0.18674E-02
  rms(prec ) = 0.21793E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1450
  1.1450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70941755
  -Hartree energ DENC   =      -381.68931360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99399169
  PAW double counting   =       614.01496452     -615.63921339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86880459
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34571014 eV

  energy without entropy =      -19.34571014  energy(sigma->0) =      -19.34571014


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




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1280
    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      0.2273: real time      0.2273
    MIXING:  cpu time      0.1975: real time      0.1976
    --------------------------------------------
      LOOP:  cpu time      0.7200: real time      0.7202

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5310966E-05  (-0.1771416E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3273286 magnetization 

 Broyden mixing:
  rms(total) = 0.84585E-03    rms(broyden)= 0.84568E-03
  rms(prec ) = 0.10113E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3910
  1.2961  1.4859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70941755
  -Hartree energ DENC   =      -381.70167706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99470431
  PAW double counting   =       614.29106225     -615.91553502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85692453
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34570483 eV

  energy without entropy =      -19.34570483  energy(sigma->0) =      -19.34570483


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




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1292: real time      0.1293
    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      0.2260: real time      0.2262
    MIXING:  cpu time      0.1975: real time      0.1975
    --------------------------------------------
      LOOP:  cpu time      0.7323: real time      0.7326

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1888548E-05  (-0.4819398E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3273500 magnetization 

 Broyden mixing:
  rms(total) = 0.36528E-03    rms(broyden)= 0.36525E-03
  rms(prec ) = 0.46652E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5124
  2.3238  1.1067  1.1067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70941755
  -Hartree energ DENC   =      -381.69654236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99444453
  PAW double counting   =       614.47154686     -616.09604119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86177600
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34570294 eV

  energy without entropy =      -19.34570294  energy(sigma->0) =      -19.34570294


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




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1276
    SETDIJ:  cpu time      0.1306: 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      0.2233: real time      0.2234
    MIXING:  cpu time      0.1995: real time      0.1995
    --------------------------------------------
      LOOP:  cpu time      0.7299: real time      0.7307

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1061292E-05  (-0.8134714E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3273433 magnetization 

 Broyden mixing:
  rms(total) = 0.12852E-03    rms(broyden)= 0.12851E-03
  rms(prec ) = 0.22094E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4419
  2.3037  1.2965  1.2965  0.8708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70941755
  -Hartree energ DENC   =      -381.69842601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99455657
  PAW double counting   =       614.61748485     -616.24205205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85993046
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34570188 eV

  energy without entropy =      -19.34570188  energy(sigma->0) =      -19.34570188


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




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1292: real time      0.1292
    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      0.3083: real time      0.3083

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3472265E-06  (-0.8481068E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3273433 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70941755
  -Hartree energ DENC   =      -381.69879735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99457414
  PAW double counting   =       614.62404923     -616.24862541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85956806
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34570222 eV

  energy without entropy =      -19.34570222  energy(sigma->0) =      -19.34570222


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2751       2 -43.2662       3 -43.2661       4 -72.5350
 
 
 
 E-fermi :  -5.0223     XC(G=0):  -0.4041     alpha+bet : -0.0982

 val. band max:       -5.3191814723   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6663650043   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6528164681
 Fermi energy:        -5.0223282846

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6710      2.00000
      2     -11.7225      2.00000
      3     -11.7171      2.00000
      4      -5.3192      2.00000
      5      -0.6664      0.00000
      6       0.4003      0.00000
      7       0.6198      0.00000
      8       0.6227      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   0.000  -0.000
 -4.074  -6.942   0.028   0.000  -0.000
  0.014   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
  3.651  -0.684  -0.620  -0.012   0.000
 -0.684   0.150   0.115   0.003  -0.000
 -0.620   0.115   0.105   0.001  -0.000
 -0.012   0.003   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      0.2579: real time      0.2580
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2867: 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      0.2009: real time      0.2009
    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      84.02413    84.12283   -36.43757    -0.00070    -0.00023     0.00001
  Hartree   134.93807   134.93619   111.82285    -0.00004    -0.00053    -0.00000
  E(xc)     -30.83914   -30.83909   -31.29903    -0.00000    -0.00001    -0.00000
  Local    -282.82990  -282.88003  -173.15454     0.00046     0.00108    -0.00000
  n-local   -23.20125   -23.20692   -25.47150     0.00003    -0.00017    -0.00000
  augment     1.18332     1.18255     2.11618     0.00000    -0.00000    -0.00000
  Kinetic   116.56235   116.56140   152.24935     0.00006     0.00069     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02883     0.01051    -0.04066    -0.00019     0.00083     0.00001
  in kB      -0.02673     0.00975    -0.03770    -0.00018     0.00077     0.00001
  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
 -----------------------------------------------------------------------------------------------
   0.247E-03 -.720E+02 -.128E+01   -.262E-03 0.796E+02 0.145E+01   0.333E-04 -.763E+01 -.130E+00   0.159E-07 -.120E-03 -.468E-03
   -.623E+02 0.360E+02 -.128E+01   0.688E+02 -.398E+02 0.145E+01   -.659E+01 0.380E+01 -.130E+00   -.125E-03 0.718E-04 -.471E-03
   0.623E+02 0.360E+02 -.128E+01   -.688E+02 -.398E+02 0.145E+01   0.659E+01 0.380E+01 -.130E+00   0.125E-03 0.716E-04 -.471E-03
   0.535E-03 0.623E-01 0.246E+01   -.884E-03 -.967E-01 -.434E+01   -.948E-04 -.720E-02 0.177E+01   0.176E-05 -.192E-03 -.196E-02
 -----------------------------------------------------------------------------------------------
   0.260E-03 0.258E-01 -.138E+01   0.138E-13 -.178E-13 0.000E+00   -.262E-03 -.261E-01 0.138E+01   0.147E-05 -.169E-03 -.337E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76752      5.99506         0.000019      0.049633      0.038949
      6.86856      5.26370      5.99509         0.008257     -0.004086      0.038070
      5.13143      5.26370      5.99509        -0.007834     -0.003864      0.038059
      6.00000      5.76535      5.97475        -0.000442     -0.041683     -0.115078
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000452      0.000382


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34570222 eV

  energy  without entropy=      -19.34570222  energy(sigma->0) =      -19.34570222
 d Force =-0.3150419E-03[-0.343E-03,-0.287E-03]  d Energy =-0.3234123E-03 0.837E-05
 d Force =-0.1849025E+00[-0.184E+00,-0.186E+00]  d Ewald  =-0.1849033E+00 0.839E-06
 


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


    POTLOK:  cpu time      0.2852: real time      0.2853


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


 stress matrix after NEB project (eV)
     -0.02883     -0.00019      0.00001
     -0.00019      0.01051      0.00083
      0.00001      0.00083     -0.04066
  FORCES: max atom, RMS     0.122395    0.074196
  FORCE total and by dimension    0.148391    0.115078
  Stress total and by dimension    0.050953    0.040659
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0016
    WAVPRE:  cpu time      0.4550: real time      0.4552
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      5.7874: real time      5.7915


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1293: real time      0.1293
    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      0.2259: real time      0.2260
    MIXING:  cpu time      0.1950: real time      0.1950
    --------------------------------------------
      LOOP:  cpu time      0.7177: real time      0.7179

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1263590E-03  (-0.3324535E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3273543 magnetization 

 Broyden mixing:
  rms(total) = 0.87288E-03    rms(broyden)= 0.84598E-03
  rms(prec ) = 0.10193E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.71047739
  -Hartree energ DENC   =      -381.69822317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99453129
  PAW double counting   =       614.64223443     -616.26681357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86102956
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34557552 eV

  energy without entropy =      -19.34557552  energy(sigma->0) =      -19.34557552


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1270
    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      0.2204: real time      0.2204
    MIXING:  cpu time      0.1967: real time      0.1968
    --------------------------------------------
      LOOP:  cpu time      0.7234: real time      0.7237

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5832459E-07  (-0.2854965E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3273554 magnetization 

 Broyden mixing:
  rms(total) = 0.72102E-03    rms(broyden)= 0.72025E-03
  rms(prec ) = 0.86979E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  0.7875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.71047739
  -Hartree energ DENC   =      -381.69917540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99458342
  PAW double counting   =       614.63709439     -616.26168447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86011846
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34557546 eV

  energy without entropy =      -19.34557546  energy(sigma->0) =      -19.34557546


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




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1278: real time      0.1279
    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
    --------------------------------------------
      LOOP:  cpu time      0.2954: real time      0.2955

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.9458411E-06  (-0.1197149E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3273554 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.71047739
  -Hartree energ DENC   =      -381.69918643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99458274
  PAW double counting   =       614.63624353     -616.26084062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86009879
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34557451 eV

  energy without entropy =      -19.34557451  energy(sigma->0) =      -19.34557451


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2751       2 -43.2663       3 -43.2662       4 -72.5351
 
 
 
 E-fermi :  -5.0229     XC(G=0):  -0.4059     alpha+bet : -0.0982

 val. band max:       -5.3189894998   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6668751612   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6521143386
 Fermi energy:        -5.0229193033

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6710      2.00000
      2     -11.7227      2.00000
      3     -11.7174      2.00000
      4      -5.3190      2.00000
      5      -0.6669      0.00000
      6       0.3980      0.00000
      7       0.6187      0.00000
      8       0.6219      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   0.000  -0.000
 -4.074  -6.942   0.028   0.000  -0.000
  0.014   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
  3.651  -0.684  -0.620  -0.011   0.000
 -0.684   0.150   0.115   0.002  -0.000
 -0.620   0.115   0.105   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      0.2634: real time      0.2636
    FORLOC:  cpu time      0.0261: real time      0.0261
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2880: real time      0.2881
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0348
    MIXING:  cpu time      0.1977: 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      84.03056    84.12725   -36.44737    -0.00070    -0.00062     0.00001
  Hartree   134.93974   134.93764   111.82164    -0.00004    -0.00057    -0.00000
  E(xc)     -30.83913   -30.83908   -31.29907    -0.00000    -0.00001    -0.00000
  Local    -282.83590  -282.88445  -173.14612     0.00046     0.00138    -0.00000
  n-local   -23.20183   -23.20744   -25.47221     0.00003    -0.00017    -0.00000
  augment     1.18332     1.18257     2.11633     0.00000    -0.00000    -0.00000
  Kinetic   116.56150   116.56088   152.25290     0.00005     0.00077     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02814     0.01097    -0.04031    -0.00019     0.00077     0.00001
  in kB      -0.02609     0.01017    -0.03737    -0.00018     0.00072     0.00001
  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
 -----------------------------------------------------------------------------------------------
   0.245E-03 -.720E+02 -.120E+01   -.259E-03 0.796E+02 0.137E+01   0.329E-04 -.763E+01 -.123E+00   -.793E-07 0.157E-05 -.224E-02
   -.623E+02 0.360E+02 -.120E+01   0.689E+02 -.398E+02 0.136E+01   -.659E+01 0.380E+01 -.122E+00   0.109E-04 0.120E-04 -.224E-02
   0.623E+02 0.360E+02 -.120E+01   -.688E+02 -.398E+02 0.136E+01   0.659E+01 0.380E+01 -.122E+00   -.110E-04 0.120E-04 -.224E-02
   0.545E-03 0.615E-01 0.234E+01   -.893E-03 -.960E-01 -.410E+01   -.937E-04 -.712E-02 0.167E+01   -.707E-06 0.216E-03 -.234E-01
 -----------------------------------------------------------------------------------------------
   0.263E-03 0.252E-01 -.128E+01   0.335E-14 -.149E-13 0.000E+00   -.262E-03 -.259E-01 0.131E+01   -.847E-06 0.241E-03 -.301E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76753      5.99477         0.000018      0.049387      0.036552
      6.86858      5.26369      5.99480         0.008352     -0.004181      0.035734
      5.13142      5.26369      5.99480        -0.007928     -0.003957      0.035723
      6.00000      5.76535      5.97562        -0.000442     -0.041249     -0.108009
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000462      0.000434


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34557451 eV

  energy  without entropy=      -19.34557451  energy(sigma->0) =      -19.34557451
 d Force =-0.1274110E-03[-0.123E-03,-0.131E-03]  d Energy =-0.1277104E-03 0.299E-06
 d Force =-0.1059834E-02[-0.918E-03,-0.120E-02]  d Ewald  =-0.1059835E-02 0.143E-08
 


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


    POTLOK:  cpu time      0.2855: real time      0.2855


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


 stress matrix after NEB project (eV)
     -0.02814     -0.00019      0.00001
     -0.00019      0.01097      0.00077
      0.00001      0.00077     -0.04031
  FORCES: max atom, RMS     0.115619    0.070466
  FORCE total and by dimension    0.140932    0.108009
  Stress total and by dimension    0.050379    0.040308
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0012
    WAVPRE:  cpu time      0.4501: real time      0.4503
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      3.6095: real time      3.6122


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1277
    SETDIJ:  cpu time      0.1313: 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      0.2272: real time      0.2272
    MIXING:  cpu time      0.1950: real time      0.1951
    --------------------------------------------
      LOOP:  cpu time      0.7179: real time      0.7183

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7761077E-05  (-0.6411095E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3274729 magnetization 

 Broyden mixing:
  rms(total) = 0.16641E-02    rms(broyden)= 0.16488E-02
  rms(prec ) = 0.19011E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75860077
  -Hartree energ DENC   =      -381.72522916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99592486
  PAW double counting   =       614.63487559     -616.25948144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.88352150
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34558322 eV

  energy without entropy =      -19.34558322  energy(sigma->0) =      -19.34558322


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1277
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2221: real time      0.2222
    MIXING:  cpu time      0.1964: real time      0.1964
    --------------------------------------------
      LOOP:  cpu time      0.7259: real time      0.7261

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1908937E-05  (-0.7851810E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3274286 magnetization 

 Broyden mixing:
  rms(total) = 0.11655E-02    rms(broyden)= 0.11648E-02
  rms(prec ) = 0.13395E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3007
  1.3007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75860077
  -Hartree energ DENC   =      -381.73559672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99651857
  PAW double counting   =       614.77440834     -616.39917017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87359360
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34558513 eV

  energy without entropy =      -19.34558513  energy(sigma->0) =      -19.34558513


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




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    SETDIJ:  cpu time      0.1307: 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      0.3072: real time      0.3074

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3393484E-07  (-0.6934245E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3274286 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.75860077
  -Hartree energ DENC   =      -381.73858807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99669605
  PAW double counting   =       614.84595250     -616.47075898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87073504
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34558509 eV

  energy without entropy =      -19.34558509  energy(sigma->0) =      -19.34558509


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2916       2 -43.2612       3 -43.2612       4 -72.5347
 
 
 
 E-fermi :  -5.0243     XC(G=0):  -0.4080     alpha+bet : -0.0982

 val. band max:       -5.3194558635   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6671953849   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6522604785
 Fermi energy:        -5.0243012478

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6731      2.00000
      2     -11.7321      2.00000
      3     -11.7108      2.00000
      4      -5.3195      2.00000
      5      -0.6672      0.00000
      6       0.3959      0.00000
      7       0.6183      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  -4.074   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  -0.012   0.000
 -0.684   0.150   0.116   0.003  -0.000
 -0.623   0.116   0.106   0.001  -0.000
 -0.012   0.003   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      0.2574: real time      0.2574
    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      0.2867
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1969: real time      0.1970
    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      83.89435    84.30181   -36.43759    -0.00064    -0.00131    -0.00007
  Hartree   134.94002   134.95906   111.83699    -0.00007    -0.00151    -0.00002
  E(xc)     -30.84175   -30.84104   -31.30123    -0.00000    -0.00004    -0.00000
  Local    -282.75120  -283.01488  -173.17308     0.00048     0.00347     0.00007
  n-local   -23.20208   -23.21886   -25.47573     0.00002    -0.00048    -0.00000
  augment     1.18416     1.18173     2.11640     0.00000     0.00000     0.00000
  Kinetic   116.59261   116.55961   152.26041     0.00009     0.00201     0.00003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05029     0.06103    -0.04023    -0.00011     0.00216     0.00001
  in kB      -0.04663     0.05658    -0.03730    -0.00011     0.00200     0.00001
  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
 -----------------------------------------------------------------------------------------------
   0.266E-03 -.721E+02 -.128E+01   -.276E-03 0.798E+02 0.145E+01   0.369E-04 -.766E+01 -.131E+00   -.392E-06 0.287E-03 0.818E-03
   -.622E+02 0.360E+02 -.128E+01   0.688E+02 -.398E+02 0.145E+01   -.657E+01 0.381E+01 -.130E+00   -.624E-03 -.238E-03 0.823E-03
   0.622E+02 0.360E+02 -.128E+01   -.688E+02 -.398E+02 0.145E+01   0.657E+01 0.380E+01 -.130E+00   0.621E-03 -.239E-03 0.823E-03
   0.158E-03 0.171E+00 0.244E+01   -.362E-03 -.263E+00 -.434E+01   -.951E-04 -.292E-01 0.177E+01   0.994E-05 -.109E-01 0.936E-02
 -----------------------------------------------------------------------------------------------
   0.172E-03 0.907E-01 -.139E+01   0.105E-13 -.211E-14 0.000E+00   -.173E-03 -.807E-01 0.138E+01   0.690E-05 -.111E-01 0.118E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76688      5.99502         0.000025      0.114277      0.040488
      6.86853      5.26363      5.99511        -0.004696      0.008614      0.037547
      5.13146      5.26363      5.99511         0.004961      0.008737      0.037540
      6.00000      5.76612      5.97477        -0.000290     -0.131629     -0.115575
 -----------------------------------------------------------------------------------
    total drift:                                0.000006     -0.001065      0.000480


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34558509 eV

  energy  without entropy=      -19.34558509  energy(sigma->0) =      -19.34558509
 d Force = 0.6877919E-05[-0.450E-04, 0.588E-04]  d Energy = 0.1058192E-04-0.370E-05
 d Force =-0.4812346E-01[-0.481E-01,-0.481E-01]  d Ewald  =-0.4812338E-01-0.776E-07
 


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


    POTLOK:  cpu time      0.2859: real time      0.2859


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


 stress matrix after NEB project (eV)
     -0.05029     -0.00011      0.00001
     -0.00011      0.06103      0.00216
      0.00001      0.00216     -0.04023
  FORCES: max atom, RMS     0.175168    0.109999
  FORCE total and by dimension    0.219997    0.131629
  Stress total and by dimension    0.088775    0.061028
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.04287
 OPT: FIRE, alpha         0.09227


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


      MLFF:  cpu time      0.0006: real time      0.0015
    WAVPRE:  cpu time      0.4516: real time      0.4518
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      3.6178: real time      3.6208


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    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      0.2215: real time      0.2216
    MIXING:  cpu time      0.1951: real time      0.1952
    --------------------------------------------
      LOOP:  cpu time      0.7118: real time      0.7121

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1978376E-03  (-0.3093205E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3273745 magnetization 

 Broyden mixing:
  rms(total) = 0.30082E-02    rms(broyden)= 0.29517E-02
  rms(prec ) = 0.34550E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73910131
  -Hartree energ DENC   =      -381.72576497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99601612
  PAW double counting   =       614.86890584     -616.49370503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86318824
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34538729 eV

  energy without entropy =      -19.34538729  energy(sigma->0) =      -19.34538729


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1278
    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      0.2258: real time      0.2259
    MIXING:  cpu time      0.1955: real time      0.1956
    --------------------------------------------
      LOOP:  cpu time      0.7286: real time      0.7288

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2331312E-05  (-0.2884637E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3274078 magnetization 

 Broyden mixing:
  rms(total) = 0.23025E-02    rms(broyden)= 0.23005E-02
  rms(prec ) = 0.27038E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1462
  1.1462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73910131
  -Hartree energ DENC   =      -381.72310368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99585082
  PAW double counting   =       614.80595658     -616.43070250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86573983
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34538962 eV

  energy without entropy =      -19.34538962  energy(sigma->0) =      -19.34538962


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




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1267: real time      0.1269
    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      0.2261: real time      0.2261
    MIXING:  cpu time      0.1966: real time      0.1967
    --------------------------------------------
      LOOP:  cpu time      0.7288: real time      0.7290

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1073940E-04  (-0.2447333E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3274162 magnetization 

 Broyden mixing:
  rms(total) = 0.93291E-03    rms(broyden)= 0.93275E-03
  rms(prec ) = 0.10912E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5146
  1.0779  1.9513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73910131
  -Hartree energ DENC   =      -381.72157755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99576288
  PAW double counting   =       614.79224685     -616.41700412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86715592
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34537888 eV

  energy without entropy =      -19.34537888  energy(sigma->0) =      -19.34537888


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




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    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
    CHARGE:  cpu time      0.2215: real time      0.2215
    MIXING:  cpu time      0.1979: real time      0.1980
    --------------------------------------------
      LOOP:  cpu time      0.7260: real time      0.7262

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8428078E-06  (-0.1020516E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3274148 magnetization 

 Broyden mixing:
  rms(total) = 0.26371E-03    rms(broyden)= 0.26363E-03
  rms(prec ) = 0.36011E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6226
  2.3421  1.2629  1.2629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73910131
  -Hartree energ DENC   =      -381.72207544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99578939
  PAW double counting   =       614.79141561     -616.41619849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86665810
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34537804 eV

  energy without entropy =      -19.34537804  energy(sigma->0) =      -19.34537804


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




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1267: real time      0.1267
    SETDIJ:  cpu time      0.1303: 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      0.3059: real time      0.3061

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.4257575E-06  (-0.7446041E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3274148 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73910131
  -Hartree energ DENC   =      -381.72244717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99581617
  PAW double counting   =       614.79792127     -616.42271206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86630479
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34537761 eV

  energy without entropy =      -19.34537761  energy(sigma->0) =      -19.34537761


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2693       2 -43.2710       3 -43.2709       4 -72.5348
 
 
 
 E-fermi :  -5.0229     XC(G=0):  -0.4047     alpha+bet : -0.0982

 val. band max:       -5.3188659587   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6664622482   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6524037105
 Fermi energy:        -5.0229390097

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6719      2.00000
      2     -11.7226      2.00000
      3     -11.7198      2.00000
      4      -5.3189      2.00000
      5      -0.6665      0.00000
      6       0.3995      0.00000
      7       0.6184      0.00000
      8       0.6222      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   0.000  -0.000
  0.014   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
  3.649  -0.684  -0.619  -0.010   0.000
 -0.684   0.150   0.115   0.002  -0.000
 -0.619   0.115   0.105   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      0.2572: real time      0.2572
    FORLOC:  cpu time      0.0261: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0314
    STRESS:  cpu time      0.2863: real time      0.2863
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1994: real time      0.1994
    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      84.13415    84.06739   -36.46247    -0.00063    -0.00227     0.00001
  Hartree   134.95378   134.94132   111.82724    -0.00003    -0.00039    -0.00000
  E(xc)     -30.84023   -30.84056   -31.30042    -0.00000    -0.00001    -0.00000
  Local    -282.91467  -282.85226  -173.14350     0.00041     0.00196    -0.00001
  n-local   -23.20907   -23.20869   -25.47543     0.00003    -0.00006    -0.00000
  augment     1.18293     1.18299     2.11663     0.00000     0.00001    -0.00000
  Kinetic   116.56025   116.57479   152.26355     0.00005     0.00060     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00075    -0.00143    -0.04080    -0.00018    -0.00016     0.00001
  in kB       0.00069    -0.00133    -0.03783    -0.00017    -0.00014     0.00001
  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
 -----------------------------------------------------------------------------------------------
   0.217E-03 -.719E+02 -.108E+01   -.230E-03 0.796E+02 0.123E+01   0.290E-04 -.761E+01 -.110E+00   0.120E-06 0.106E-03 -.508E-03
   -.623E+02 0.360E+02 -.108E+01   0.689E+02 -.398E+02 0.123E+01   -.660E+01 0.381E+01 -.110E+00   -.816E-04 0.317E-04 -.501E-03
   0.623E+02 0.360E+02 -.108E+01   -.689E+02 -.398E+02 0.123E+01   0.660E+01 0.381E+01 -.110E+00   0.818E-04 0.317E-04 -.501E-03
   0.519E-03 0.108E-01 0.208E+01   -.845E-03 -.710E-02 -.368E+01   -.841E-04 0.461E-02 0.150E+01   0.538E-06 -.134E-02 -.182E-02
 -----------------------------------------------------------------------------------------------
   0.242E-03 -.214E-02 -.117E+01   -.340E-14 0.945E-16 -.444E-15   -.243E-03 0.293E-02 0.117E+01   0.882E-06 -.117E-02 -.333E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76768      5.99429         0.000016      0.025160      0.032500
      6.86842      5.26383      5.99432         0.024914     -0.016212      0.032647
      5.13158      5.26383      5.99432        -0.024520     -0.016003      0.032639
      6.00000      5.76494      5.97707        -0.000410      0.007055     -0.097786
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000377      0.000374


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34537761 eV

  energy  without entropy=      -19.34537761  energy(sigma->0) =      -19.34537761
 d Force =-0.2034535E-03[-0.301E-03,-0.106E-03]  d Energy =-0.2074803E-03 0.403E-05
 d Force = 0.1949967E-01[ 0.202E-01, 0.188E-01]  d Ewald  = 0.1949946E-01 0.206E-06
 


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


    POTLOK:  cpu time      0.2855: real time      0.2856


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


 stress matrix after NEB project (eV)
      0.00075     -0.00018      0.00001
     -0.00018     -0.00143     -0.00016
      0.00001     -0.00016     -0.04080
  FORCES: max atom, RMS     0.098041    0.061590
  FORCE total and by dimension    0.123180    0.097786
  Stress total and by dimension    0.040832    0.040799
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0016
    WAVPRE:  cpu time      0.4515: real time      0.4517
    FEWALD:  cpu time      0.0021: real time      0.0020
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      5.0684: real time      5.0719


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1275
    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      0.2258: real time      0.2259
    MIXING:  cpu time      0.1950: real time      0.1950
    --------------------------------------------
      LOOP:  cpu time      0.7152: real time      0.7155

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1163000E-03  (-0.3335815E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3274016 magnetization 

 Broyden mixing:
  rms(total) = 0.91027E-03    rms(broyden)= 0.88504E-03
  rms(prec ) = 0.10431E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73826562
  -Hartree energ DENC   =      -381.72234640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99581786
  PAW double counting   =       614.80069249     -616.42548254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86568904
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34549434 eV

  energy without entropy =      -19.34549434  energy(sigma->0) =      -19.34549434


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1276
    SETDIJ:  cpu time      0.1305: 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      0.2206: real time      0.2206
    MIXING:  cpu time      0.1955: real time      0.1955
    --------------------------------------------
      LOOP:  cpu time      0.7111: real time      0.7112

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1369479E-05  (-0.2408797E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3274047 magnetization 

 Broyden mixing:
  rms(total) = 0.72804E-03    rms(broyden)= 0.72721E-03
  rms(prec ) = 0.83583E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8886
  0.8886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73826562
  -Hartree energ DENC   =      -381.72156601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99577577
  PAW double counting   =       614.80159466     -616.42636937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86644406
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34549571 eV

  energy without entropy =      -19.34549571  energy(sigma->0) =      -19.34549571


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1293
    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      0.2260: real time      0.2260
    MIXING:  cpu time      0.1962: real time      0.1963
    --------------------------------------------
      LOOP:  cpu time      0.7189: real time      0.7192

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1167424E-05  (-0.1314868E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3274043 magnetization 

 Broyden mixing:
  rms(total) = 0.35705E-03    rms(broyden)= 0.35701E-03
  rms(prec ) = 0.41772E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5719
  0.9289  2.2150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73826562
  -Hartree energ DENC   =      -381.72166092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99578049
  PAW double counting   =       614.79897272     -616.42374151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86636095
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34549688 eV

  energy without entropy =      -19.34549688  energy(sigma->0) =      -19.34549688


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




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1267: real time      0.1267
    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      0.2260: real time      0.2260
    MIXING:  cpu time      0.1975: real time      0.1975
    --------------------------------------------
      LOOP:  cpu time      0.7297: real time      0.7299

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2838351E-05  (-0.1920271E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3274037 magnetization 

 Broyden mixing:
  rms(total) = 0.93397E-04    rms(broyden)= 0.93394E-04
  rms(prec ) = 0.11199E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2450
  2.1654  0.8849  0.6846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73826562
  -Hartree energ DENC   =      -381.72173543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99578241
  PAW double counting   =       614.79527693     -616.42003789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86629903
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34549972 eV

  energy without entropy =      -19.34549972  energy(sigma->0) =      -19.34549972


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




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1271: real time      0.1273
    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
    --------------------------------------------
      LOOP:  cpu time      0.3065: real time      0.3068

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6626363E-06  (-0.2368370E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3274037 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73826562
  -Hartree energ DENC   =      -381.72164399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99577635
  PAW double counting   =       614.79432209     -616.41908204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86638608
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34550038 eV

  energy without entropy =      -19.34550038  energy(sigma->0) =      -19.34550038


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2692       2 -43.2710       3 -43.2709       4 -72.5349
 
 
 
 E-fermi :  -5.0242     XC(G=0):  -0.4076     alpha+bet : -0.0982

 val. band max:       -5.3190810286   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6675964163   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6514846122
 Fermi energy:        -5.0241642613

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6720      2.00000
      2     -11.7224      2.00000
      3     -11.7197      2.00000
      4      -5.3191      2.00000
      5      -0.6676      0.00000
      6       0.3973      0.00000
      7       0.6168      0.00000
      8       0.6206      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   0.000  -0.000
  0.014   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
  3.649  -0.684  -0.619  -0.011   0.000
 -0.684   0.150   0.115   0.002  -0.000
 -0.619   0.115   0.105   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      0.2567: real time      0.2567
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2859: real time      0.2860
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1993: real time      0.1993
    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      84.12911    84.06276   -36.45364    -0.00064    -0.00198     0.00001
  Hartree   134.95266   134.94025   111.82867    -0.00003    -0.00034    -0.00000
  E(xc)     -30.84021   -30.84053   -31.30034    -0.00000    -0.00000    -0.00000
  Local    -282.91015  -282.84790  -173.15123     0.00041     0.00170    -0.00001
  n-local   -23.20868   -23.20830   -25.47490     0.00003    -0.00005    -0.00000
  augment     1.18293     1.18300     2.11653     0.00000     0.00001    -0.00000
  Kinetic   116.56120   116.57583   152.26082     0.00005     0.00053     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00045    -0.00129    -0.04049    -0.00018    -0.00014     0.00001
  in kB       0.00042    -0.00120    -0.03754    -0.00017    -0.00013     0.00001
  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
 -----------------------------------------------------------------------------------------------
   0.219E-03 -.719E+02 -.116E+01   -.232E-03 0.796E+02 0.131E+01   0.294E-04 -.761E+01 -.118E+00   0.110E-07 0.192E-04 0.648E-04
   -.623E+02 0.360E+02 -.116E+01   0.689E+02 -.398E+02 0.131E+01   -.660E+01 0.381E+01 -.118E+00   0.443E-05 0.231E-04 0.652E-04
   0.623E+02 0.360E+02 -.116E+01   -.689E+02 -.398E+02 0.131E+01   0.660E+01 0.381E+01 -.118E+00   -.445E-05 0.231E-04 0.652E-04
   0.514E-03 0.916E-02 0.222E+01   -.839E-03 -.692E-02 -.393E+01   -.848E-04 0.429E-02 0.160E+01   0.554E-07 0.147E-03 -.221E-03
 -----------------------------------------------------------------------------------------------
   0.243E-03 -.342E-02 -.125E+01   -.147E-13 -.392E-14 0.444E-15   -.243E-03 0.274E-02 0.125E+01   0.438E-07 0.213E-03 -.259E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76766      5.99458         0.000016      0.025218      0.034820
      6.86840      5.26383      5.99461         0.024743     -0.016110      0.034976
      5.13159      5.26383      5.99461        -0.024350     -0.015902      0.034966
      6.00000      5.76494      5.97621        -0.000410      0.006793     -0.104763
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000466      0.000095


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34550038 eV

  energy  without entropy=      -19.34550038  energy(sigma->0) =      -19.34550038
 d Force = 0.1156564E-03[ 0.120E-03, 0.112E-03]  d Energy = 0.1227636E-03-0.711E-05
 d Force = 0.8356901E-03[ 0.978E-03, 0.693E-03]  d Ewald  = 0.8356912E-03-0.118E-08
 


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


    POTLOK:  cpu time      0.2870: real time      0.2871


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


 stress matrix after NEB project (eV)
      0.00045     -0.00018      0.00001
     -0.00018     -0.00129     -0.00014
      0.00001     -0.00014     -0.04049
  FORCES: max atom, RMS     0.104983    0.065256
  FORCE total and by dimension    0.130512    0.104763
  Stress total and by dimension    0.040515    0.040491
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4543: real time      0.4545
    FEWALD:  cpu time      0.0021: real time      0.0020
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      5.0521: real time      5.0553


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1294: real time      0.1296
    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      0.2260: real time      0.2262
    MIXING:  cpu time      0.1949: real time      0.1949
    --------------------------------------------
      LOOP:  cpu time      0.7177: real time      0.7180

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1798624E-03  (-0.6599798E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3273892 magnetization 

 Broyden mixing:
  rms(total) = 0.16497E-02    rms(broyden)= 0.16336E-02
  rms(prec ) = 0.18662E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73418765
  -Hartree energ DENC   =      -381.71876252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99561940
  PAW double counting   =       614.79165191     -616.41641021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86485376
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34531985 eV

  energy without entropy =      -19.34531985  energy(sigma->0) =      -19.34531985


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1275
    SETDIJ:  cpu time      0.1306: real time      0.1307
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2241: real time      0.2241
    MIXING:  cpu time      0.1962: real time      0.1962
    --------------------------------------------
      LOOP:  cpu time      0.7274: real time      0.7276

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1817876E-05  (-0.9059110E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3274003 magnetization 

 Broyden mixing:
  rms(total) = 0.12294E-02    rms(broyden)= 0.12287E-02
  rms(prec ) = 0.14221E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0875
  1.0875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73418765
  -Hartree energ DENC   =      -381.71928651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99564319
  PAW double counting   =       614.73127013     -616.35600999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86437381
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34532167 eV

  energy without entropy =      -19.34532167  energy(sigma->0) =      -19.34532167


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1276
    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      0.2217: real time      0.2218
    MIXING:  cpu time      0.1966: real time      0.1967
    --------------------------------------------
      LOOP:  cpu time      0.7381: real time      0.7383

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2586866E-05  (-0.5270985E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3274074 magnetization 

 Broyden mixing:
  rms(total) = 0.56430E-03    rms(broyden)= 0.56423E-03
  rms(prec ) = 0.64436E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5270
  1.0750  1.9790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73418765
  -Hartree energ DENC   =      -381.71802675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99557335
  PAW double counting   =       614.74117025     -616.36591263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86555863
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34531908 eV

  energy without entropy =      -19.34531908  energy(sigma->0) =      -19.34531908


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




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1275
    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
    --------------------------------------------
      LOOP:  cpu time      0.3076: real time      0.3078

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3583722E-06  (-0.3043641E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.3274074 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.73418765
  -Hartree energ DENC   =      -381.71841832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99559485
  PAW double counting   =       614.75928168     -616.38404349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86516949
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34531944 eV

  energy without entropy =      -19.34531944  energy(sigma->0) =      -19.34531944


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2551       2 -43.2779       3 -43.2778       4 -72.5349
 
 
 
 E-fermi :  -5.0231     XC(G=0):  -0.4040     alpha+bet : -0.0982

 val. band max:       -5.3188326731   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6671528236   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6516798495
 Fermi energy:        -5.0231350065

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6717      2.00000
      2     -11.7303      2.00000
      3     -11.7118      2.00000
      4      -5.3188      2.00000
      5      -0.6672      0.00000
      6       0.4035      0.00000
      7       0.6172      0.00000
      8       0.6219      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   0.000  -0.000
  0.014   0.028  -0.302   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
  3.644  -0.683  -0.616  -0.010   0.000
 -0.683   0.150   0.115   0.002  -0.000
 -0.616   0.115   0.104   0.001  -0.000
 -0.010   0.002   0.001   0.035  -0.000
  0.000  -0.000  -0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2555: real time      0.2556
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2856: real time      0.2857
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1978: real time      0.1979
    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      84.28750    83.90912   -36.46247    -0.00068    -0.01389     0.00024
  Hartree   134.96107   134.93126   111.82567     0.00002    -0.00175     0.00004
  E(xc)     -30.83967   -30.84064   -31.30019     0.00000    -0.00004     0.00000
  Local    -283.01525  -282.74567  -173.14133     0.00032     0.01090    -0.00021
  n-local   -23.21443   -23.20203   -25.47501     0.00004    -0.00003     0.00000
  augment     1.18212     1.18379     2.11661     0.00000     0.00009    -0.00000
  Kinetic   116.54523   116.58694   152.26236    -0.00001     0.00293    -0.00006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04017    -0.04364    -0.04076    -0.00031    -0.00178     0.00001
  in kB       0.03724    -0.04046    -0.03780    -0.00029    -0.00165     0.00001
  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
 -----------------------------------------------------------------------------------------------
   0.158E-03 -.718E+02 -.107E+01   -.176E-03 0.794E+02 0.122E+01   0.197E-04 -.758E+01 -.109E+00   0.122E-06 -.538E-04 -.262E-03
   -.624E+02 0.359E+02 -.109E+01   0.690E+02 -.398E+02 0.123E+01   -.661E+01 0.381E+01 -.111E+00   -.121E-03 -.118E-03 -.266E-03
   0.624E+02 0.359E+02 -.109E+01   -.690E+02 -.398E+02 0.123E+01   0.661E+01 0.381E+01 -.111E+00   0.121E-03 -.118E-03 -.266E-03
   0.110E-02 -.101E+00 0.208E+01   -.166E-02 0.179E+00 -.368E+01   -.767E-04 0.280E-01 0.150E+01   0.585E-06 -.170E-02 -.886E-03
 -----------------------------------------------------------------------------------------------
   0.367E-03 -.584E-01 -.117E+01   0.119E-13 0.134E-13 0.000E+00   -.371E-03 0.619E-01 0.117E+01   0.499E-06 -.199E-02 -.168E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76819      5.99422         0.000003     -0.035394      0.031630
      6.86824      5.26397      5.99436         0.048074     -0.034286      0.033561
      5.13176      5.26396      5.99435        -0.047448     -0.033929      0.033549
      6.00000      5.76415      5.97707        -0.000629      0.103609     -0.098740
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.001489     -0.001035


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34531944 eV

  energy  without entropy=      -19.34531944  energy(sigma->0) =      -19.34531944
 d Force =-0.1822297E-03[-0.239E-03,-0.125E-03]  d Energy =-0.1809356E-03-0.129E-05
 d Force = 0.4078030E-02[ 0.408E-02, 0.408E-02]  d Ewald  = 0.4077961E-02 0.683E-07
 


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


    POTLOK:  cpu time      0.2860: real time      0.2859


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


 stress matrix after NEB project (eV)
      0.04017     -0.00031      0.00001
     -0.00031     -0.04364     -0.00178
      0.00001     -0.00178     -0.04076
  FORCES: max atom, RMS     0.143125    0.089273
  FORCE total and by dimension    0.178547    0.103609
  Stress total and by dimension    0.072013    0.043636
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.04716
 OPT: FIRE, alpha         0.09135


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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.4458: real time      0.4460
    FEWALD:  cpu time      0.0020: real time      0.0020
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      4.3497: real time      4.3528


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1278
    SETDIJ:  cpu time      0.1306: 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      0.2196: real time      0.2197
    MIXING:  cpu time      0.1949: real time      0.1950
    --------------------------------------------
      LOOP:  cpu time      0.7098: real time      0.7101

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2345489E-03  (-0.3517155E-02)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274564 magnetization 

 Broyden mixing:
  rms(total) = 0.30849E-02    rms(broyden)= 0.30127E-02
  rms(prec ) = 0.35880E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.74069332
  -Hartree energ DENC   =      -381.72019100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99566356
  PAW double counting   =       614.76622165     -616.39098578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86973396
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34508454 eV

  energy without entropy =      -19.34508454  energy(sigma->0) =      -19.34508454


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1293: real time      0.1293
    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      0.2275: real time      0.2276
    MIXING:  cpu time      0.1958: real time      0.1958
    --------------------------------------------
      LOOP:  cpu time      0.7202: real time      0.7204

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8290020E-05  (-0.2471885E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274499 magnetization 

 Broyden mixing:
  rms(total) = 0.22914E-02    rms(broyden)= 0.22887E-02
  rms(prec ) = 0.26897E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2032
  1.2032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.74069332
  -Hartree energ DENC   =      -381.72229499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99579099
  PAW double counting   =       614.79281229     -616.41763974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86768579
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34507625 eV

  energy without entropy =      -19.34507625  energy(sigma->0) =      -19.34507625


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1269
    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      0.2238: real time      0.2239
    MIXING:  cpu time      0.1968: real time      0.1969
    --------------------------------------------
      LOOP:  cpu time      0.7270: real time      0.7273

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1004393E-04  (-0.2421452E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274401 magnetization 

 Broyden mixing:
  rms(total) = 0.82979E-03    rms(broyden)= 0.82959E-03
  rms(prec ) = 0.10223E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5565
  0.9974  2.1157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.74069332
  -Hartree energ DENC   =      -381.72434106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99589884
  PAW double counting   =       614.81642599     -616.44129626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86569470
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34506620 eV

  energy without entropy =      -19.34506620  energy(sigma->0) =      -19.34506620


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




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1277
    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      0.2278: real time      0.2279
    MIXING:  cpu time      0.1979: real time      0.1980
    --------------------------------------------
      LOOP:  cpu time      0.7328: real time      0.7330

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2795327E-05  (-0.9609021E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274415 magnetization 

 Broyden mixing:
  rms(total) = 0.30313E-03    rms(broyden)= 0.30307E-03
  rms(prec ) = 0.43423E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6072
  2.1989  1.1827  1.4401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.74069332
  -Hartree energ DENC   =      -381.72408988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99588473
  PAW double counting   =       614.82499233     -616.44986751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86592407
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34506341 eV

  energy without entropy =      -19.34506341  energy(sigma->0) =      -19.34506341


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




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1267: real time      0.1268
    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      0.2241: real time      0.2241
    MIXING:  cpu time      0.1993: real time      0.1993
    --------------------------------------------
      LOOP:  cpu time      0.7294: real time      0.7296

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1055038E-05  (-0.7793210E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274412 magnetization 

 Broyden mixing:
  rms(total) = 0.99878E-04    rms(broyden)= 0.99767E-04
  rms(prec ) = 0.21974E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6292
  2.6552  0.9322  1.4647  1.4647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.74069332
  -Hartree energ DENC   =      -381.72413056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99588605
  PAW double counting   =       614.83036387     -616.45523925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86588345
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34506235 eV

  energy without entropy =      -19.34506235  energy(sigma->0) =      -19.34506235


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




--------------------------------------- Iteration     47(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1278: real time      0.1279
    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      0.3069: real time      0.3071

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4635863E-06  (-0.1376372E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274412 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.74069332
  -Hartree energ DENC   =      -381.72414424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99588628
  PAW double counting   =       614.83050096     -616.45537627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86587053
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34506281 eV

  energy without entropy =      -19.34506281  energy(sigma->0) =      -19.34506281


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2691       2 -43.2712       3 -43.2712       4 -72.5347
 
 
 
 E-fermi :  -5.0231     XC(G=0):  -0.4057     alpha+bet : -0.0982

 val. band max:       -5.3182925157   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6665078103   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6517847054
 Fermi energy:        -5.0231180424

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6715      2.00000
      2     -11.7232      2.00000
      3     -11.7200      2.00000
      4      -5.3183      2.00000
      5      -0.6665      0.00000
      6       0.3982      0.00000
      7       0.6187      0.00000
      8       0.6218      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   0.000  -0.000
  0.014   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
  3.649  -0.684  -0.619  -0.008   0.000
 -0.684   0.150   0.115   0.002  -0.000
 -0.619   0.115   0.105   0.001  -0.000
 -0.008   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      0.2640: real time      0.2641
    FORLOC:  cpu time      0.0261: real time      0.0261
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2869: real time      0.2870
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.2015: real time      0.2015
    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      84.15172    84.07513   -36.48619    -0.00009    -0.00327     0.00001
  Hartree   134.95745   134.94332   111.82333     0.00000    -0.00059     0.00000
  E(xc)     -30.84022   -30.84058   -31.30058     0.00000    -0.00001     0.00000
  Local    -282.93087  -282.85926  -173.12240     0.00005     0.00287    -0.00001
  n-local   -23.21016   -23.20964   -25.47683     0.00001    -0.00007     0.00000
  augment     1.18291     1.18302     2.11694     0.00000     0.00001    -0.00000
  Kinetic   116.55648   116.57323   152.27079    -0.00000     0.00093    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00090    -0.00118    -0.04136    -0.00004    -0.00013     0.00000
  in kB       0.00083    -0.00109    -0.03835    -0.00004    -0.00012     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.209E-04 -.719E+02 -.857E+00   -.235E-04 0.796E+02 0.971E+00   0.264E-05 -.761E+01 -.871E-01   0.480E-06 -.572E-04 -.442E-03
   -.623E+02 0.360E+02 -.860E+00   0.689E+02 -.398E+02 0.974E+00   -.660E+01 0.381E+01 -.875E-01   -.856E-05 -.458E-04 -.443E-03
   0.623E+02 0.360E+02 -.860E+00   -.689E+02 -.398E+02 0.974E+00   0.660E+01 0.381E+01 -.875E-01   0.919E-05 -.459E-04 -.443E-03
   0.142E-03 0.110E-01 0.165E+01   -.217E-03 -.830E-02 -.292E+01   -.107E-04 0.537E-02 0.119E+01   0.198E-05 -.605E-04 -.226E-02
 -----------------------------------------------------------------------------------------------
   0.462E-04 -.403E-02 -.926E+00   -.276E-14 0.154E-13 -.444E-15   -.495E-04 0.382E-02 0.930E+00   0.309E-05 -.209E-03 -.359E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76771      5.99339         0.000001      0.024873      0.025772
      6.86847      5.26382      5.99343         0.024901     -0.016514      0.025897
      5.13153      5.26382      5.99343        -0.024819     -0.016468      0.025895
      6.00000      5.76492      5.97975        -0.000083      0.008109     -0.077564
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000416      0.000214


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34506281 eV

  energy  without entropy=      -19.34506281  energy(sigma->0) =      -19.34506281
 d Force =-0.2456016E-03[-0.267E-03,-0.224E-03]  d Energy =-0.2566280E-03 0.110E-04
 d Force =-0.6505750E-02[-0.528E-02,-0.773E-02]  d Ewald  =-0.6505663E-02-0.865E-07
 


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


    POTLOK:  cpu time      0.2849: real time      0.2849


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


 stress matrix after NEB project (eV)
      0.00090     -0.00004      0.00000
     -0.00004     -0.00118     -0.00013
      0.00000     -0.00013     -0.04136
  FORCES: max atom, RMS     0.077987    0.051200
  FORCE total and by dimension    0.102401    0.077564
  Stress total and by dimension    0.041384    0.041357
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0013
    WAVPRE:  cpu time      0.4535: real time      0.4542
    FEWALD:  cpu time      0.0020: real time      0.0020
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      5.8046: real time      5.8085


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1275
    SETDIJ:  cpu time      0.1306: 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      0.2243: real time      0.2244
    MIXING:  cpu time      0.1956: real time      0.1956
    --------------------------------------------
      LOOP:  cpu time      0.7150: real time      0.7153

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9667073E-04  (-0.3320957E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274336 magnetization 

 Broyden mixing:
  rms(total) = 0.86102E-03    rms(broyden)= 0.83399E-03
  rms(prec ) = 0.98316E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.74072580
  -Hartree energ DENC   =      -381.72443412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99590542
  PAW double counting   =       614.82622237     -616.45109373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86573243
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34515902 eV

  energy without entropy =      -19.34515902  energy(sigma->0) =      -19.34515902


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1276
    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      0.2189: real time      0.2189
    MIXING:  cpu time      0.1959: real time      0.1959
    --------------------------------------------
      LOOP:  cpu time      0.7098: real time      0.7100

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2450907E-05  (-0.2611728E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274349 magnetization 

 Broyden mixing:
  rms(total) = 0.68940E-03    rms(broyden)= 0.68853E-03
  rms(prec ) = 0.80022E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8056
  0.8056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.74072580
  -Hartree energ DENC   =      -381.72389625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99587674
  PAW double counting   =       614.82771573     -616.45257822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86625295
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34516147 eV

  energy without entropy =      -19.34516147  energy(sigma->0) =      -19.34516147


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




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1267: real time      0.1267
    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      0.2220: real time      0.2221
    MIXING:  cpu time      0.1971: real time      0.1971
    --------------------------------------------
      LOOP:  cpu time      0.7251: real time      0.7252

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1078612E-05  (-0.1156675E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274345 magnetization 

 Broyden mixing:
  rms(total) = 0.37333E-03    rms(broyden)= 0.37329E-03
  rms(prec ) = 0.44646E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5698
  0.8953  2.2442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.74072580
  -Hartree energ DENC   =      -381.72405811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99588525
  PAW double counting   =       614.82622219     -616.45108137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86610398
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34516255 eV

  energy without entropy =      -19.34516255  energy(sigma->0) =      -19.34516255


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




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1279
    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      0.2202: real time      0.2203
    MIXING:  cpu time      0.1990: real time      0.1992
    --------------------------------------------
      LOOP:  cpu time      0.7265: real time      0.7269

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3118314E-05  (-0.2148815E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274337 magnetization 

 Broyden mixing:
  rms(total) = 0.88587E-04    rms(broyden)= 0.88583E-04
  rms(prec ) = 0.10997E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2639
  2.1794  0.8804  0.7319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.74072580
  -Hartree energ DENC   =      -381.72408071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99588470
  PAW double counting   =       614.82465387     -616.44950657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86609043
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34516567 eV

  energy without entropy =      -19.34516567  energy(sigma->0) =      -19.34516567


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




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1265: real time      0.1266
    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
    --------------------------------------------
      LOOP:  cpu time      0.3058: real time      0.3058

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6339865E-06  (-0.2589024E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274337 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.74072580
  -Hartree energ DENC   =      -381.72398120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99587837
  PAW double counting   =       614.82455821     -616.44940980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86618536
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34516630 eV

  energy without entropy =      -19.34516630  energy(sigma->0) =      -19.34516630


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2691       2 -43.2712       3 -43.2712       4 -72.5348
 
 
 
 E-fermi :  -5.0246     XC(G=0):  -0.4085     alpha+bet : -0.0982

 val. band max:       -5.3184836219   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6678439170   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6506397049
 Fermi energy:        -5.0245830276

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6717      2.00000
      2     -11.7231      2.00000
      3     -11.7199      2.00000
      4      -5.3185      2.00000
      5      -0.6678      0.00000
      6       0.3963      0.00000
      7       0.6167      0.00000
      8       0.6199      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   0.000  -0.000
  0.014   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
  3.649  -0.684  -0.619  -0.008   0.000
 -0.684   0.150   0.115   0.002  -0.000
 -0.619   0.115   0.105   0.001  -0.000
 -0.008   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      0.2570: real time      0.2571
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2859: real time      0.2860
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.2001: real time      0.2001
    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      84.14840    84.07142   -36.47913    -0.00010    -0.00300     0.00001
  Hartree   134.95670   134.94261   111.82465     0.00000    -0.00053     0.00000
  E(xc)     -30.84023   -30.84060   -31.30055    -0.00000    -0.00001     0.00000
  Local    -282.92771  -282.85605  -173.12882     0.00005     0.00262    -0.00001
  n-local   -23.20995   -23.20940   -25.47645     0.00001    -0.00007    -0.00000
  augment     1.18291     1.18302     2.11685     0.00000     0.00001    -0.00000
  Kinetic   116.55750   116.57421   152.26869     0.00000     0.00084    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00123    -0.00119    -0.04115    -0.00004    -0.00014     0.00000
  in kB       0.00114    -0.00110    -0.03815    -0.00004    -0.00013     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.236E-04 -.719E+02 -.930E+00   -.258E-04 0.796E+02 0.105E+01   0.309E-05 -.761E+01 -.946E-01   0.995E-08 0.926E-06 0.117E-03
   -.623E+02 0.360E+02 -.933E+00   0.689E+02 -.398E+02 0.106E+01   -.660E+01 0.381E+01 -.950E-01   0.658E-05 -.590E-05 0.117E-03
   0.623E+02 0.360E+02 -.933E+00   -.689E+02 -.398E+02 0.106E+01   0.660E+01 0.381E+01 -.950E-01   -.651E-05 -.587E-05 0.117E-03
   0.140E-03 0.105E-01 0.179E+01   -.212E-03 -.764E-02 -.317E+01   -.108E-04 0.531E-02 0.129E+01   -.111E-06 0.897E-05 0.117E-03
 -----------------------------------------------------------------------------------------------
   0.488E-04 -.429E-02 -.101E+01   0.488E-14 -.128E-13 0.444E-15   -.487E-04 0.383E-02 0.101E+01   -.272E-07 -.187E-05 0.468E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76770      5.99368         0.000001      0.024758      0.028058
      6.86845      5.26383      5.99372         0.025022     -0.016573      0.028201
      5.13155      5.26382      5.99372        -0.024939     -0.016526      0.028200
      6.00000      5.76492      5.97889        -0.000084      0.008341     -0.084459
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000457      0.000127


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34516630 eV

  energy  without entropy=      -19.34516630  energy(sigma->0) =      -19.34516630
 d Force = 0.9223998E-04[ 0.962E-04, 0.883E-04]  d Energy = 0.1034890E-03-0.112E-04
 d Force =-0.3248235E-04[ 0.110E-03,-0.175E-03]  d Ewald  =-0.3248202E-04-0.337E-09
 


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


    POTLOK:  cpu time      0.2848: real time      0.2849


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


 stress matrix after NEB project (eV)
      0.00123     -0.00004      0.00000
     -0.00004     -0.00119     -0.00014
      0.00000     -0.00014     -0.04115
  FORCES: max atom, RMS     0.084870    0.054748
  FORCE total and by dimension    0.109497    0.084459
  Stress total and by dimension    0.041183    0.041147
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.4478: real time      0.4480
    FEWALD:  cpu time      0.0020: real time      0.0020
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      5.0450: real time      5.0479


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1278: real time      0.1278
    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      0.2215: real time      0.2216
    MIXING:  cpu time      0.1949: real time      0.1949
    --------------------------------------------
      LOOP:  cpu time      0.7120: real time      0.7122

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.9215097E-04  (-0.5095007E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272269 magnetization 

 Broyden mixing:
  rms(total) = 0.16072E-02    rms(broyden)= 0.15920E-02
  rms(prec ) = 0.18584E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64972052
  -Hartree energ DENC   =      -381.67472725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99334859
  PAW double counting   =       614.82247781     -616.44732824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82181262
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34507352 eV

  energy without entropy =      -19.34507352  energy(sigma->0) =      -19.34507352


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1275
    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      0.2195: real time      0.2196
    MIXING:  cpu time      0.1966: real time      0.1966
    --------------------------------------------
      LOOP:  cpu time      0.7233: real time      0.7236

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1016709E-05  (-0.7098124E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272807 magnetization 

 Broyden mixing:
  rms(total) = 0.11104E-02    rms(broyden)= 0.11097E-02
  rms(prec ) = 0.12754E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1604
  1.1604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64972052
  -Hartree energ DENC   =      -381.65596942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99226772
  PAW double counting   =       614.65908999     -616.28367651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83975248
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34507250 eV

  energy without entropy =      -19.34507250  energy(sigma->0) =      -19.34507250


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




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1296: real time      0.1297
    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      0.2211: real time      0.2212
    MIXING:  cpu time      0.1970: real time      0.1970
    --------------------------------------------
      LOOP:  cpu time      0.7279: real time      0.7281

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1456661E-05  (-0.5217393E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3273086 magnetization 

 Broyden mixing:
  rms(total) = 0.49151E-03    rms(broyden)= 0.49142E-03
  rms(prec ) = 0.55463E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4787
  1.1925  1.7648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64972052
  -Hartree energ DENC   =      -381.64963057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99190069
  PAW double counting   =       614.50550996     -616.12998837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84583096
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34507105 eV

  energy without entropy =      -19.34507105  energy(sigma->0) =      -19.34507105


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




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1278: real time      0.1278
    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
    --------------------------------------------
      LOOP:  cpu time      0.3081: real time      0.3082

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3060892E-06  (-0.1670190E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3273086 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64972052
  -Hartree energ DENC   =      -381.65108256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99196626
  PAW double counting   =       614.41462614     -616.03909759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84445180
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34507135 eV

  energy without entropy =      -19.34507135  energy(sigma->0) =      -19.34507135


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2758       2 -43.2621       3 -43.2621       4 -72.5349
 
 
 
 E-fermi :  -5.0233     XC(G=0):  -0.4037     alpha+bet : -0.0982

 val. band max:       -5.3176341043   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6681299440   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6495041603
 Fermi energy:        -5.0232913993

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6676      2.00000
      2     -11.7224      2.00000
      3     -11.7146      2.00000
      4      -5.3176      2.00000
      5      -0.6681      0.00000
      6       0.4039      0.00000
      7       0.6181      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  -4.074   0.014   0.000   0.000
 -4.074  -6.942   0.028   0.000   0.000
  0.014   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
  3.651  -0.684  -0.620  -0.008  -0.000
 -0.684   0.150   0.115   0.002   0.000
 -0.620   0.115   0.105   0.001   0.000
 -0.008   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      0.2553: real time      0.2554
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2861: real time      0.2862
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1979: real time      0.1979
    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      84.00197    84.13398   -36.48626     0.00018    -0.00920     0.00005
  Hartree   134.93027   134.92342   111.79638     0.00005    -0.00223     0.00001
  E(xc)     -30.83617   -30.83620   -31.29649     0.00000    -0.00004     0.00000
  Local    -282.81348  -282.87141  -173.08662    -0.00021     0.00915    -0.00004
  n-local   -23.19370   -23.20219   -25.46894     0.00000    -0.00034     0.00000
  augment     1.18339     1.18239     2.11649    -0.00000     0.00006    -0.00000
  Kinetic   116.53657   116.53984   152.25018    -0.00006     0.00346    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05755     0.00343    -0.04167    -0.00004     0.00084     0.00000
  in kB      -0.05336     0.00318    -0.03863    -0.00003     0.00078     0.00000
  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
 -----------------------------------------------------------------------------------------------
   -.120E-03 -.720E+02 -.855E+00   0.121E-03 0.796E+02 0.969E+00   -.171E-04 -.763E+01 -.870E-01   0.220E-06 -.534E-04 -.404E-03
   -.622E+02 0.359E+02 -.863E+00   0.688E+02 -.397E+02 0.976E+00   -.658E+01 0.380E+01 -.876E-01   -.152E-03 0.697E-04 -.421E-03
   0.622E+02 0.359E+02 -.863E+00   -.688E+02 -.397E+02 0.976E+00   0.658E+01 0.380E+01 -.876E-01   0.152E-03 0.697E-04 -.421E-03
   0.263E-03 0.106E+00 0.165E+01   -.326E-03 -.160E+00 -.292E+01   0.397E-04 -.865E-02 0.119E+01   0.223E-05 -.772E-03 -.282E-02
 -----------------------------------------------------------------------------------------------
   0.556E-05 0.380E-01 -.928E+00   0.999E-14 -.944E-15 0.444E-15   -.792E-05 -.385E-01 0.932E+00   0.285E-05 -.686E-03 -.406E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76768      5.99333        -0.000016      0.051912      0.026367
      6.86899      5.26356      5.99347        -0.008781      0.005530      0.025484
      5.13101      5.26356      5.99347         0.008819      0.005570      0.025484
      6.00000      5.76547      5.97974        -0.000021     -0.063012     -0.077335
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.001243     -0.000236


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34507135 eV

  energy  without entropy=      -19.34507135  energy(sigma->0) =      -19.34507135
 d Force =-0.9557787E-04[-0.136E-03,-0.555E-04]  d Energy =-0.9495224E-04-0.626E-06
 d Force = 0.9100523E-01[ 0.910E-01, 0.910E-01]  d Ewald  = 0.9100528E-01-0.470E-07
 


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


    POTLOK:  cpu time      0.2859: real time      0.2860


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


 stress matrix after NEB project (eV)
     -0.05755     -0.00004      0.00000
     -0.00004      0.00343      0.00084
      0.00000      0.00084     -0.04167
  FORCES: max atom, RMS     0.099755    0.060944
  FORCE total and by dimension    0.121887    0.077335
  Stress total and by dimension    0.071140    0.057547
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05187
 OPT: FIRE, alpha         0.09044


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


      MLFF:  cpu time      0.0006: real time      0.0017
    WAVPRE:  cpu time      0.4529: real time      0.4530
    FEWALD:  cpu time      0.0021: real time      0.0020
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      4.3378: real time      4.3409


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1275
    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      0.2192: real time      0.2193
    MIXING:  cpu time      0.1942: real time      0.1942
    --------------------------------------------
      LOOP:  cpu time      0.7086: real time      0.7088

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2594537E-03  (-0.4719436E-02)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274950 magnetization 

 Broyden mixing:
  rms(total) = 0.36632E-02    rms(broyden)= 0.35820E-02
  rms(prec ) = 0.42614E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.72481817
  -Hartree energ DENC   =      -381.68941861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99390554
  PAW double counting   =       614.35719688     -615.98164615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.88291510
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34481159 eV

  energy without entropy =      -19.34481159  energy(sigma->0) =      -19.34481159


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1293: real time      0.1294
    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      0.2223: real time      0.2224
    MIXING:  cpu time      0.1959: real time      0.1960
    --------------------------------------------
      LOOP:  cpu time      0.7150: real time      0.7152

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1225054E-04  (-0.3432143E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274563 magnetization 

 Broyden mixing:
  rms(total) = 0.26897E-02    rms(broyden)= 0.26866E-02
  rms(prec ) = 0.31505E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1843
  1.1843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.72481817
  -Hartree energ DENC   =      -381.70688519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99491251
  PAW double counting   =       614.46172950     -616.08642462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86619739
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34479934 eV

  energy without entropy =      -19.34479934  energy(sigma->0) =      -19.34479934


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




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1269
    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      0.2203: real time      0.2206
    MIXING:  cpu time      0.1967: real time      0.1967
    --------------------------------------------
      LOOP:  cpu time      0.7232: real time      0.7236

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1180668E-04  (-0.3165880E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274284 magnetization 

 Broyden mixing:
  rms(total) = 0.10355E-02    rms(broyden)= 0.10353E-02
  rms(prec ) = 0.12611E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5419
  1.0281  2.0557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.72481817
  -Hartree energ DENC   =      -381.71344383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99528659
  PAW double counting   =       614.60639076     -616.23121248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85987442
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34478753 eV

  energy without entropy =      -19.34478753  energy(sigma->0) =      -19.34478753


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




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1275
    SETDIJ:  cpu time      0.1303: real time      0.1304
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2250: real time      0.2250
    MIXING:  cpu time      0.1985: real time      0.1985
    --------------------------------------------
      LOOP:  cpu time      0.7303: real time      0.7305

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.4325166E-05  (-0.1309536E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274393 magnetization 

 Broyden mixing:
  rms(total) = 0.35528E-03    rms(broyden)= 0.35523E-03
  rms(prec ) = 0.49958E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4904
  2.1715  1.1498  1.1498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.72481817
  -Hartree energ DENC   =      -381.71144964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99519019
  PAW double counting   =       614.68719975     -616.31203852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86175083
  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     50(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1269: real time      0.1270
    SETDIJ:  cpu time      0.1305: 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      0.2272: real time      0.2273
    MIXING:  cpu time      0.1995: real time      0.1995
    --------------------------------------------
      LOOP:  cpu time      0.7332: real time      0.7334

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1106730E-05  (-0.8743921E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274373 magnetization 

 Broyden mixing:
  rms(total) = 0.18491E-03    rms(broyden)= 0.18484E-03
  rms(prec ) = 0.31184E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6102
  2.6654  0.8729  1.4513  1.4513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.72481817
  -Hartree energ DENC   =      -381.71191514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99521592
  PAW double counting   =       614.74155478     -616.36641529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86128823
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34478210 eV

  energy without entropy =      -19.34478210  energy(sigma->0) =      -19.34478210


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




--------------------------------------- Iteration     50(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1292
    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
    --------------------------------------------
      LOOP:  cpu time      0.3091: real time      0.3093

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4904626E-07  (-0.1737351E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274373 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.72481817
  -Hartree energ DENC   =      -381.71206690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99522455
  PAW double counting   =       614.77093565     -616.39580725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86113405
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34478215 eV

  energy without entropy =      -19.34478215  energy(sigma->0) =      -19.34478215


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2622       2 -43.2736       3 -43.2737       4 -72.5345
 
 
 
 E-fermi :  -5.0224     XC(G=0):  -0.4059     alpha+bet : -0.0982

 val. band max:       -5.3176328882   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6664631876   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6511697006
 Fermi energy:        -5.0224400536

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6704      2.00000
      2     -11.7263      2.00000
      3     -11.7162      2.00000
      4      -5.3176      2.00000
      5      -0.6665      0.00000
      6       0.3976      0.00000
      7       0.6182      0.00000
      8       0.6224      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   0.000   0.000
  0.014   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
  3.646  -0.683  -0.618  -0.005  -0.000
 -0.683   0.150   0.115   0.001   0.000
 -0.618   0.115   0.105   0.001   0.000
 -0.005   0.001   0.001   0.035  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2613: real time      0.2613
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    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      0.2012: real time      0.2012
    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      84.22362    84.00787   -36.50671     0.00047    -0.00490     0.00001
  Hartree   134.95927   134.93711   111.81467     0.00003    -0.00069     0.00000
  E(xc)     -30.83929   -30.83996   -31.29997     0.00000    -0.00001     0.00000
  Local    -282.97715  -282.81278  -173.09736    -0.00032     0.00398    -0.00002
  n-local   -23.21136   -23.20556   -25.47650    -0.00002    -0.00004     0.00000
  augment     1.18253     1.18335     2.11712    -0.00000     0.00002    -0.00000
  Kinetic   116.54286   116.57175   152.27288    -0.00005     0.00114    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01408    -0.02462    -0.04225     0.00011    -0.00051    -0.00000
  in kB       0.01305    -0.02283    -0.03917     0.00010    -0.00047    -0.00000
  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
 -----------------------------------------------------------------------------------------------
   -.178E-03 -.719E+02 -.598E+00   0.187E-03 0.795E+02 0.676E+00   -.240E-04 -.760E+01 -.606E-01   0.192E-06 -.215E-04 -.496E-03
   -.623E+02 0.359E+02 -.603E+00   0.690E+02 -.398E+02 0.683E+00   -.660E+01 0.381E+01 -.613E-01   -.864E-04 0.957E-04 -.495E-03
   0.623E+02 0.359E+02 -.603E+00   -.690E+02 -.398E+02 0.683E+00   0.660E+01 0.381E+01 -.613E-01   0.868E-04 0.958E-04 -.495E-03
   -.267E-03 -.369E-01 0.116E+01   0.465E-03 0.724E-01 -.204E+01   0.657E-04 0.148E-01 0.834E+00   0.532E-08 -.164E-03 -.250E-02
 -----------------------------------------------------------------------------------------------
   -.157E-03 -.291E-01 -.647E+00   0.225E-13 -.780E-14 -.444E-15   0.157E-03 0.286E-01 0.651E+00   0.610E-06 0.570E-05 -.399E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76803      5.99235        -0.000015     -0.004448      0.017649
      6.86848      5.26383      5.99241         0.032414     -0.022846      0.018165
      5.13152      5.26383      5.99241        -0.032663     -0.022973      0.018168
      6.00000      5.76457      5.98283         0.000263      0.050267     -0.053983
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000467      0.000330


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34478215 eV

  energy  without entropy=      -19.34478215  energy(sigma->0) =      -19.34478215
 d Force =-0.2739715E-03[-0.316E-03,-0.232E-03]  d Energy =-0.2891999E-03 0.152E-04
 d Force =-0.7509670E-01[-0.735E-01,-0.767E-01]  d Ewald  =-0.7509765E-01 0.951E-06
 


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


    POTLOK:  cpu time      0.2861: real time      0.2861


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


 stress matrix after NEB project (eV)
      0.01408      0.00011     -0.00000
      0.00011     -0.02462     -0.00051
     -0.00000     -0.00051     -0.04225
  FORCES: max atom, RMS     0.073763    0.048989
  FORCE total and by dimension    0.097977    0.053983
  Stress total and by dimension    0.050888    0.042246
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0014
    WAVPRE:  cpu time      0.4464: real time      0.4466
    FEWALD:  cpu time      0.0020: real time      0.0020
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      5.7891: real time      5.7924


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1278
    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      0.2212: real time      0.2212
    MIXING:  cpu time      0.1946: real time      0.1947
    --------------------------------------------
      LOOP:  cpu time      0.7109: real time      0.7111

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6892668E-04  (-0.3321554E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274350 magnetization 

 Broyden mixing:
  rms(total) = 0.87082E-03    rms(broyden)= 0.84410E-03
  rms(prec ) = 0.99166E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.72543908
  -Hartree energ DENC   =      -381.71194126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99521663
  PAW double counting   =       614.75683870     -616.38169805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86195380
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34485103 eV

  energy without entropy =      -19.34485103  energy(sigma->0) =      -19.34485103


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1292: real time      0.1292
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2261: real time      0.2263
    MIXING:  cpu time      0.1959: real time      0.1959
    --------------------------------------------
      LOOP:  cpu time      0.7190: real time      0.7193

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2826387E-05  (-0.2572210E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274351 magnetization 

 Broyden mixing:
  rms(total) = 0.69596E-03    rms(broyden)= 0.69510E-03
  rms(prec ) = 0.80319E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8248
  0.8248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.72543908
  -Hartree energ DENC   =      -381.71187550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99521414
  PAW double counting   =       614.75803761     -616.38289455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86202232
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34485386 eV

  energy without entropy =      -19.34485386  energy(sigma->0) =      -19.34485386


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




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1269
    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      0.2205: real time      0.2205
    MIXING:  cpu time      0.1974: real time      0.1974
    --------------------------------------------
      LOOP:  cpu time      0.7124: real time      0.7126

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1677910E-05  (-0.1114093E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274342 magnetization 

 Broyden mixing:
  rms(total) = 0.37241E-03    rms(broyden)= 0.37237E-03
  rms(prec ) = 0.44007E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5770
  0.9105  2.2435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.72543908
  -Hartree energ DENC   =      -381.71209048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99522533
  PAW double counting   =       614.75710753     -616.38196319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86182147
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34485553 eV

  energy without entropy =      -19.34485553  energy(sigma->0) =      -19.34485553


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




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1274
    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      0.2207: real time      0.2208
    MIXING:  cpu time      0.1982: real time      0.1982
    --------------------------------------------
      LOOP:  cpu time      0.7259: real time      0.7261

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3870544E-05  (-0.2244752E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274333 magnetization 

 Broyden mixing:
  rms(total) = 0.93397E-04    rms(broyden)= 0.93394E-04
  rms(prec ) = 0.11325E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2008
  2.2112  0.8972  0.4939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.72543908
  -Hartree energ DENC   =      -381.71215938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99522699
  PAW double counting   =       614.75626507     -616.38111618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86176264
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34485940 eV

  energy without entropy =      -19.34485940  energy(sigma->0) =      -19.34485940


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




--------------------------------------- Iteration     51(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1297: real time      0.1297
    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
    --------------------------------------------
      LOOP:  cpu time      0.3096: real time      0.3098

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6246095E-06  (-0.2505344E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274333 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.72543908
  -Hartree energ DENC   =      -381.71207029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99522156
  PAW double counting   =       614.75586991     -616.38072017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86184779
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34486003 eV

  energy without entropy =      -19.34486003  energy(sigma->0) =      -19.34486003


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2623       2 -43.2736       3 -43.2737       4 -72.5346
 
 
 
 E-fermi :  -5.0241     XC(G=0):  -0.4090     alpha+bet : -0.0982

 val. band max:       -5.3178135632   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6678339485   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6499796147
 Fermi energy:        -5.0240782778

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6706      2.00000
      2     -11.7263      2.00000
      3     -11.7162      2.00000
      4      -5.3178      2.00000
      5      -0.6678      0.00000
      6       0.3948      0.00000
      7       0.6164      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  -6.942   0.028   0.000   0.000
  0.014   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
  3.646  -0.683  -0.618  -0.006  -0.000
 -0.683   0.150   0.115   0.001   0.000
 -0.618   0.115   0.105   0.001   0.000
 -0.006   0.001   0.001   0.035  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2569: real time      0.2570
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.3035: real time      0.3036
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1993: real time      0.1993
    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      84.22112    84.00596   -36.50168     0.00046    -0.00476     0.00001
  Hartree   134.95901   134.93690   111.81591     0.00003    -0.00064     0.00000
  E(xc)     -30.83931   -30.83997   -31.29995     0.00000    -0.00001     0.00000
  Local    -282.97517  -282.81112  -173.10216    -0.00032     0.00380    -0.00001
  n-local   -23.21131   -23.20552   -25.47630    -0.00002    -0.00003     0.00000
  augment     1.18254     1.18336     2.11707    -0.00000     0.00002    -0.00000
  Kinetic   116.54391   116.57279   152.27170    -0.00005     0.00106    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01439    -0.02401    -0.04180     0.00011    -0.00056    -0.00000
  in kB       0.01334    -0.02226    -0.03876     0.00010    -0.00052    -0.00000
  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
 -----------------------------------------------------------------------------------------------
   -.176E-03 -.719E+02 -.671E+00   0.185E-03 0.795E+02 0.759E+00   -.237E-04 -.760E+01 -.681E-01   0.182E-07 0.224E-06 -.190E-04
   -.623E+02 0.359E+02 -.675E+00   0.690E+02 -.398E+02 0.765E+00   -.660E+01 0.381E+01 -.688E-01   -.125E-04 0.136E-04 -.196E-04
   0.623E+02 0.359E+02 -.675E+00   -.690E+02 -.398E+02 0.765E+00   0.660E+01 0.381E+01 -.688E-01   0.125E-04 0.136E-04 -.196E-04
   -.271E-03 -.371E-01 0.130E+01   0.469E-03 0.723E-01 -.229E+01   0.653E-04 0.148E-01 0.934E+00   -.294E-07 -.778E-05 -.131E-02
 -----------------------------------------------------------------------------------------------
   -.157E-03 -.291E-01 -.726E+00   -.110E-13 -.103E-14 0.444E-15   0.157E-03 0.287E-01 0.728E+00   0.627E-07 0.197E-04 -.137E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76802      5.99264        -0.000015     -0.004245      0.019898
      6.86847      5.26384      5.99269         0.032473     -0.022875      0.020470
      5.13153      5.26384      5.99269        -0.032721     -0.023002      0.020473
      6.00000      5.76457      5.98197         0.000263      0.050123     -0.060842
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000432      0.000264


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34486003 eV

  energy  without entropy=      -19.34486003  energy(sigma->0) =      -19.34486003
 d Force = 0.6536131E-04[ 0.693E-04, 0.614E-04]  d Energy = 0.7787708E-04-0.125E-04
 d Force =-0.6209071E-03[-0.479E-03,-0.763E-03]  d Ewald  =-0.6209074E-03 0.298E-09
 


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


    POTLOK:  cpu time      0.2874: real time      0.2874


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


 stress matrix after NEB project (eV)
      0.01439      0.00011     -0.00000
      0.00011     -0.02401     -0.00056
     -0.00000     -0.00056     -0.04180
  FORCES: max atom, RMS     0.078829    0.051584
  FORCE total and by dimension    0.103169    0.060842
  Stress total and by dimension    0.050311    0.041799
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4482: real time      0.4485
    FEWALD:  cpu time      0.0020: real time      0.0020
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      5.0604: real time      5.0637


--------------------------------------- Ionic step       52  -------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1269: real time      0.1269
    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      0.2261: real time      0.2262
    MIXING:  cpu time      0.1948: real time      0.1948
    --------------------------------------------
      LOOP:  cpu time      0.7275: real time      0.7277

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7604380E-04  (-0.4271364E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3271272 magnetization 

 Broyden mixing:
  rms(total) = 0.17049E-02    rms(broyden)= 0.16907E-02
  rms(prec ) = 0.20219E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.60369257
  -Hartree energ DENC   =      -381.64631312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99184757
  PAW double counting   =       614.75382163     -616.37867057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80240912
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34478336 eV

  energy without entropy =      -19.34478336  energy(sigma->0) =      -19.34478336


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1277
    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      0.2266: real time      0.2266
    MIXING:  cpu time      0.1956: real time      0.1956
    --------------------------------------------
      LOOP:  cpu time      0.7292: real time      0.7294

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6333118E-05  (-0.4200105E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272331 magnetization 

 Broyden mixing:
  rms(total) = 0.92925E-03    rms(broyden)= 0.92855E-03
  rms(prec ) = 0.10604E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3195
  1.3195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.60369257
  -Hartree energ DENC   =      -381.61917073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99030252
  PAW double counting   =       614.49469585     -616.11915701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82838790
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34477703 eV

  energy without entropy =      -19.34477703  energy(sigma->0) =      -19.34477703


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




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1269
    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
    --------------------------------------------
      LOOP:  cpu time      0.3187: real time      0.3188

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4262062E-06  (-0.4188362E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.60369257
  -Hartree energ DENC   =      -381.61226261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98988736
  PAW double counting   =       614.29985926     -615.92419321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83500765
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34477660 eV

  energy without entropy =      -19.34477660  energy(sigma->0) =      -19.34477660


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2501       2 -43.2717       3 -43.2718       4 -72.5356
 
 
 
 E-fermi :  -5.0219     XC(G=0):  -0.4047     alpha+bet : -0.0982

 val. band max:       -5.3172043778   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6682584174   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6489459604
 Fermi energy:        -5.0219200794

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6656      2.00000
      2     -11.7262      2.00000
      3     -11.7085      2.00000
      4      -5.3172      2.00000
      5      -0.6683      0.00000
      6       0.4008      0.00000
      7       0.6171      0.00000
      8       0.6213      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   0.000   0.000
  0.014   0.028  -0.302   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
  3.642  -0.683  -0.616  -0.005  -0.000
 -0.683   0.150   0.115   0.001   0.000
 -0.616   0.115   0.104   0.001   0.000
 -0.005   0.001   0.001   0.035   0.000
 -0.000   0.000   0.000   0.000   0.013


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


    CHARGE:  cpu time      0.2581: real time      0.2583
    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      0.2866
    FORCOR:  cpu time      0.1171: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1970: real time      0.1970
    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      84.23511    83.87538   -36.50684     0.00065    -0.02032    -0.00003
  Hartree   134.93403   134.90283   111.78101     0.00007    -0.00360    -0.00000
  E(xc)     -30.83345   -30.83439   -31.29443     0.00000    -0.00008    -0.00000
  Local    -282.95712  -282.69446  -173.05202    -0.00051     0.01794     0.00002
  n-local   -23.19851   -23.18731   -25.46637    -0.00002    -0.00032    -0.00000
  augment     1.18214     1.18373     2.11663    -0.00000     0.00015     0.00000
  Kinetic   116.50217   116.54519   152.24670    -0.00009     0.00579     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00203    -0.07542    -0.04173     0.00010    -0.00045    -0.00000
  in kB      -0.00188    -0.06993    -0.03869     0.00010    -0.00041    -0.00000
  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
 -----------------------------------------------------------------------------------------------
   -.278E-03 -.718E+02 -.588E+00   0.288E-03 0.793E+02 0.666E+00   -.381E-04 -.757E+01 -.595E-01   0.474E-06 0.166E-03 -.110E-02
   -.623E+02 0.359E+02 -.608E+00   0.689E+02 -.397E+02 0.689E+00   -.660E+01 0.380E+01 -.618E-01   0.553E-03 -.473E-04 -.118E-02
   0.623E+02 0.359E+02 -.608E+00   -.689E+02 -.397E+02 0.689E+00   0.660E+01 0.380E+01 -.618E-01   -.552E-03 -.473E-04 -.118E-02
   -.148E-03 -.906E-01 0.117E+01   0.333E-03 0.154E+00 -.204E+01   0.101E-03 0.243E-01 0.837E+00   0.489E-05 0.527E-02 -.114E-01
 -----------------------------------------------------------------------------------------------
   -.182E-03 -.595E-01 -.638E+00   0.484E-14 0.147E-13 0.000E+00   0.176E-03 0.540E-01 0.654E+00   0.595E-05 0.534E-02 -.149E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76876      5.99224        -0.000028     -0.054728      0.017072
      6.86884      5.26365      5.99247         0.021856     -0.019038      0.018128
      5.13116      5.26365      5.99247        -0.022119     -0.019157      0.018131
      6.00000      5.76421      5.98282         0.000291      0.092922     -0.053330
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000177      0.000625


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34477660 eV

  energy  without entropy=      -19.34477660  energy(sigma->0) =      -19.34477660
 d Force =-0.8426226E-04[-0.111E-03,-0.575E-04]  d Energy =-0.8342773E-04-0.835E-06
 d Force = 0.1217464E+00[ 0.122E+00, 0.122E+00]  d Ewald  = 0.1217465E+00-0.743E-07
 


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


    POTLOK:  cpu time      0.2851: real time      0.2852


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


 stress matrix after NEB project (eV)
     -0.00203      0.00010     -0.00000
      0.00010     -0.07542     -0.00045
     -0.00000     -0.00045     -0.04173
  FORCES: max atom, RMS     0.107139    0.065420
  FORCE total and by dimension    0.130840    0.092922
  Stress total and by dimension    0.086223    0.075423
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.05706
 OPT: FIRE, alpha         0.08953


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


      MLFF:  cpu time      0.0006: real time      0.0015
    WAVPRE:  cpu time      0.4467: real time      0.4468
    FEWALD:  cpu time      0.0020: real time      0.0020
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      3.6361: real time      3.6391


--------------------------------------- Ionic step       53  -------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1278
    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
    CHARGE:  cpu time      0.2224: real time      0.2224
    MIXING:  cpu time      0.1946: real time      0.1947
    --------------------------------------------
      LOOP:  cpu time      0.7122: real time      0.7123

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1310111E-03  (-0.5371820E-02)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3275022 magnetization 

 Broyden mixing:
  rms(total) = 0.38143E-02    rms(broyden)= 0.37196E-02
  rms(prec ) = 0.44451E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70284358
  -Hartree energ DENC   =      -381.66675509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99265079
  PAW double counting   =       614.18536816     -615.80969462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.88230651
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34464602 eV

  energy without entropy =      -19.34464602  energy(sigma->0) =      -19.34464602


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1278
    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      0.2258: real time      0.2258
    MIXING:  cpu time      0.1960: real time      0.1960
    --------------------------------------------
      LOOP:  cpu time      0.7172: real time      0.7174

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1513501E-04  (-0.3676079E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3274343 magnetization 

 Broyden mixing:
  rms(total) = 0.28481E-02    rms(broyden)= 0.28446E-02
  rms(prec ) = 0.33391E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0389
  1.0389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70284358
  -Hartree energ DENC   =      -381.69000669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99399453
  PAW double counting   =       614.30160149     -615.92623925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86007222
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34463088 eV

  energy without entropy =      -19.34463088  energy(sigma->0) =      -19.34463088


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




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1269
    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      0.2211: real time      0.2212
    MIXING:  cpu time      0.1970: real time      0.1970
    --------------------------------------------
      LOOP:  cpu time      0.7124: real time      0.7126

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1325523E-04  (-0.2714128E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3274135 magnetization 

 Broyden mixing:
  rms(total) = 0.12621E-02    rms(broyden)= 0.12619E-02
  rms(prec ) = 0.15457E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5396
  0.9970  2.0822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70284358
  -Hartree energ DENC   =      -381.69579598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99432942
  PAW double counting   =       614.44885815     -616.07360136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85449912
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34461763 eV

  energy without entropy =      -19.34461763  energy(sigma->0) =      -19.34461763


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




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1277
    SETDIJ:  cpu time      0.1311: 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      0.2211: real time      0.2212
    MIXING:  cpu time      0.1976: real time      0.1976
    --------------------------------------------
      LOOP:  cpu time      0.7265: real time      0.7268

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5421921E-05  (-0.2009421E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3274182 magnetization 

 Broyden mixing:
  rms(total) = 0.38114E-03    rms(broyden)= 0.38111E-03
  rms(prec ) = 0.54493E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5027
  1.0638  2.0493  1.3952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70284358
  -Hartree energ DENC   =      -381.69466981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99428259
  PAW double counting   =       614.58234170     -616.20712256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85553538
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34461220 eV

  energy without entropy =      -19.34461220  energy(sigma->0) =      -19.34461220


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




--------------------------------------- Iteration     53(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1293
    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
    --------------------------------------------
      LOOP:  cpu time      0.3088: real time      0.3090

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9881423E-06  (-0.1871872E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3274182 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70284358
  -Hartree energ DENC   =      -381.69422953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99425703
  PAW double counting   =       614.62992399     -616.25471868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85593528
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34461122 eV

  energy without entropy =      -19.34461122  energy(sigma->0) =      -19.34461122


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2650       2 -43.2709       3 -43.2710       4 -72.5346
 
 
 
 E-fermi :  -5.0220     XC(G=0):  -0.4049     alpha+bet : -0.0982

 val. band max:       -5.3171709314   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6663069904   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6508639409
 Fermi energy:        -5.0219913960

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6693      2.00000
      2     -11.7238      2.00000
      3     -11.7177      2.00000
      4      -5.3172      2.00000
      5      -0.6663      0.00000
      6       0.3986      0.00000
      7       0.6193      0.00000
      8       0.6226      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   0.000   0.000
  0.014   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
  3.647  -0.683  -0.618  -0.003  -0.000
 -0.683   0.150   0.115   0.001   0.000
 -0.618   0.115   0.105   0.000   0.000
 -0.003   0.001   0.000   0.036  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2575: real time      0.2577
    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      0.2861
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1998: real time      0.1998
    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      84.17879    84.04496   -36.52094     0.00068    -0.00578     0.00002
  Hartree   134.95294   134.93564   111.80583     0.00004    -0.00103     0.00001
  E(xc)     -30.83830   -30.83878   -31.29901     0.00000    -0.00002     0.00000
  Local    -282.94376  -282.83417  -173.07584    -0.00046     0.00511    -0.00002
  n-local   -23.20748   -23.20476   -25.47543    -0.00003    -0.00010     0.00000
  augment     1.18271     1.18314     2.11724    -0.00000     0.00002    -0.00000
  Kinetic   116.53845   116.56012   152.27244    -0.00006     0.00163    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00305    -0.02025    -0.04210     0.00017    -0.00016    -0.00000
  in kB      -0.00283    -0.01878    -0.03903     0.00016    -0.00015    -0.00000
  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
 -----------------------------------------------------------------------------------------------
   -.247E-03 -.719E+02 -.312E+00   0.261E-03 0.795E+02 0.354E+00   -.334E-04 -.761E+01 -.316E-01   0.862E-07 -.549E-05 -.119E-02
   -.623E+02 0.359E+02 -.317E+00   0.689E+02 -.398E+02 0.360E+00   -.660E+01 0.381E+01 -.322E-01   0.292E-04 -.422E-04 -.118E-02
   0.623E+02 0.359E+02 -.317E+00   -.689E+02 -.398E+02 0.360E+00   0.660E+01 0.381E+01 -.322E-01   -.289E-04 -.421E-04 -.118E-02
   -.450E-03 -.102E-01 0.611E+00   0.760E-03 0.261E-01 -.107E+01   0.932E-04 0.933E-02 0.442E+00   -.129E-06 0.148E-03 -.632E-02
 -----------------------------------------------------------------------------------------------
   -.240E-03 -.150E-01 -.335E+00   -.496E-14 -.945E-14 0.222E-15   0.239E-03 0.143E-01 0.346E+00   0.215E-06 0.577E-04 -.987E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76803      5.99121        -0.000020      0.006341      0.009039
      6.86863      5.26373      5.99128         0.022362     -0.015840      0.009199
      5.13137      5.26373      5.99128        -0.022745     -0.016038      0.009201
      6.00000      5.76478      5.98623         0.000403      0.025537     -0.027439
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000568      0.000852


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34461122 eV

  energy  without entropy=      -19.34461122  energy(sigma->0) =      -19.34461122
 d Force =-0.1446688E-03[-0.127E-03,-0.163E-03]  d Energy =-0.1653852E-03 0.207E-04
 d Force =-0.9914971E-01[-0.970E-01,-0.101E+00]  d Ewald  =-0.9915102E-01 0.131E-05
 


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


    POTLOK:  cpu time      0.2871: real time      0.2871


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


 stress matrix after NEB project (eV)
     -0.00305      0.00017     -0.00000
      0.00017     -0.02025     -0.00016
     -0.00000     -0.00016     -0.04210
  FORCES: max atom, RMS     0.037486    0.028381
  FORCE total and by dimension    0.056762    0.027439
  Stress total and by dimension    0.046818    0.042100
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0013
    WAVPRE:  cpu time      0.4470: real time      0.4472
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      5.0422: real time      5.0453


--------------------------------------- Ionic step       54  -------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1267: real time      0.1268
    SETDIJ:  cpu time      0.1309: real time      0.1310
     EDDAV:  cpu time      0.0367: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2210: real time      0.2210
    MIXING:  cpu time      0.1952: real time      0.1952
    --------------------------------------------
      LOOP:  cpu time      0.7107: real time      0.7109

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3504418E-04  (-0.3352998E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274158 magnetization 

 Broyden mixing:
  rms(total) = 0.93767E-03    rms(broyden)= 0.91329E-03
  rms(prec ) = 0.10693E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70383616
  -Hartree energ DENC   =      -381.69517002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99430786
  PAW double counting   =       614.66631504     -616.29112739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85605656
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34464725 eV

  energy without entropy =      -19.34464725  energy(sigma->0) =      -19.34464725


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1271
    SETDIJ:  cpu time      0.1303: real time      0.1308
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2197: real time      0.2197
    MIXING:  cpu time      0.1962: real time      0.1962
    --------------------------------------------
      LOOP:  cpu time      0.7222: real time      0.7229

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3032271E-05  (-0.2413012E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274251 magnetization 

 Broyden mixing:
  rms(total) = 0.73426E-03    rms(broyden)= 0.73346E-03
  rms(prec ) = 0.85048E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0031
  1.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70383616
  -Hartree energ DENC   =      -381.69358400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99422382
  PAW double counting   =       614.67162858     -616.29643114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85757137
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34465028 eV

  energy without entropy =      -19.34465028  energy(sigma->0) =      -19.34465028


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




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1278: real time      0.1278
    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      0.2282: real time      0.2283
    MIXING:  cpu time      0.1967: real time      0.1967
    --------------------------------------------
      LOOP:  cpu time      0.7202: real time      0.7205

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3710315E-05  (-0.1811714E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274188 magnetization 

 Broyden mixing:
  rms(total) = 0.35092E-03    rms(broyden)= 0.35088E-03
  rms(prec ) = 0.40194E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5512
  0.9995  2.1030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70383616
  -Hartree energ DENC   =      -381.69511046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99430488
  PAW double counting   =       614.66527439     -616.29008667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85611995
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34465399 eV

  energy without entropy =      -19.34465399  energy(sigma->0) =      -19.34465399


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




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1271: real time      0.1273
    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      0.2230: real time      0.2230
    MIXING:  cpu time      0.1980: real time      0.1981
    --------------------------------------------
      LOOP:  cpu time      0.7158: real time      0.7161

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4742114E-05  (-0.1722170E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274167 magnetization 

 Broyden mixing:
  rms(total) = 0.85824E-04    rms(broyden)= 0.85822E-04
  rms(prec ) = 0.10918E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6360
  1.0822  2.1678  1.6582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70383616
  -Hartree energ DENC   =      -381.69529820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99431175
  PAW double counting   =       614.65626132     -616.28106764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85594979
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34465873 eV

  energy without entropy =      -19.34465873  energy(sigma->0) =      -19.34465873


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




--------------------------------------- Iteration     54(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1277
    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
    CHARGE:  cpu time      0.2202: real time      0.2203
    MIXING:  cpu time      0.1991: real time      0.1991
    --------------------------------------------
      LOOP:  cpu time      0.7260: real time      0.7262

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2714671E-05  (-0.3507306E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274185 magnetization 

 Broyden mixing:
  rms(total) = 0.48060E-04    rms(broyden)= 0.48004E-04
  rms(prec ) = 0.63935E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7285
  2.7898  0.9476  1.5883  1.5883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70383616
  -Hartree energ DENC   =      -381.69474362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99427889
  PAW double counting   =       614.65171160     -616.27651047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85648168
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34466145 eV

  energy without entropy =      -19.34466145  energy(sigma->0) =      -19.34466145


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




--------------------------------------- Iteration     54(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1293
    SETDIJ:  cpu time      0.1300: real time      0.1301
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2225: real time      0.2225
    MIXING:  cpu time      0.2012: real time      0.2012
    --------------------------------------------
      LOOP:  cpu time      0.7318: real time      0.7321

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1713219E-05  (-0.9227598E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274164 magnetization 

 Broyden mixing:
  rms(total) = 0.36839E-04    rms(broyden)= 0.36838E-04
  rms(prec ) = 0.51753E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6314
  2.7540  1.8485  1.0623  1.2462  1.2462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70383616
  -Hartree energ DENC   =      -381.69513492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99429926
  PAW double counting   =       614.64980645     -616.27460873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85610905
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34466316 eV

  energy without entropy =      -19.34466316  energy(sigma->0) =      -19.34466316


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




--------------------------------------- Iteration     54(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1266: real time      0.1267
    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      0.2203: real time      0.2203
    MIXING:  cpu time      0.2026: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time      0.7288: real time      0.7292

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1058588E-05  (-0.4204770E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274178 magnetization 

 Broyden mixing:
  rms(total) = 0.92929E-05    rms(broyden)= 0.92867E-05
  rms(prec ) = 0.25473E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5629
  2.4650  1.9110  1.9110  1.0260  1.0323  1.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70383616
  -Hartree energ DENC   =      -381.69477016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99427869
  PAW double counting   =       614.64874795     -616.27354648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85645805
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34466422 eV

  energy without entropy =      -19.34466422  energy(sigma->0) =      -19.34466422


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




--------------------------------------- Iteration     54(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1279
    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      0.2194: real time      0.2194
    MIXING:  cpu time      0.2043: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time      0.7325: real time      0.7326

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1343849E-05  (-0.5222208E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274175 magnetization 

 Broyden mixing:
  rms(total) = 0.10137E-04    rms(broyden)= 0.10137E-04
  rms(prec ) = 0.18743E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7940
  3.7421  2.5497  1.6454  1.6454  0.9651  1.0053  1.0053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70383616
  -Hartree energ DENC   =      -381.69480476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99428022
  PAW double counting   =       614.64982107     -616.27462106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85642487
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34466556 eV

  energy without entropy =      -19.34466556  energy(sigma->0) =      -19.34466556


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




--------------------------------------- Iteration     54(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1270
    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
    --------------------------------------------
      LOOP:  cpu time      0.3071: real time      0.3073

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9135505E-06  (-0.7720329E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274175 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.70383616
  -Hartree energ DENC   =      -381.69471792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99427524
  PAW double counting   =       614.64925773     -616.27405710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85650826
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34466648 eV

  energy without entropy =      -19.34466648  energy(sigma->0) =      -19.34466648


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2650       2 -43.2710       3 -43.2711       4 -72.5346
 
 
 
 E-fermi :  -5.0238     XC(G=0):  -0.4052     alpha+bet : -0.0982

 val. band max:       -5.3172835636   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6679378319   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6493457317
 Fermi energy:        -5.0238445479

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6694      2.00000
      2     -11.7238      2.00000
      3     -11.7177      2.00000
      4      -5.3173      2.00000
      5      -0.6679      0.00000
      6       0.4035      0.00000
      7       0.6167      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  -4.073   0.014   0.000   0.000
 -4.073  -6.942   0.028   0.000   0.000
  0.014   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
  3.647  -0.683  -0.618  -0.004  -0.000
 -0.683   0.150   0.115   0.001   0.000
 -0.618   0.115   0.105   0.000   0.000
 -0.004   0.001   0.000   0.036  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2574: real time      0.2576
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.2856: real time      0.2856
    FORCOR:  cpu time      0.1171: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.2055: real time      0.2055
    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      84.17805    84.04391   -36.51816     0.00067    -0.00567     0.00002
  Hartree   134.95270   134.93545   111.80649     0.00004    -0.00100     0.00001
  E(xc)     -30.83833   -30.83882   -31.29902     0.00000    -0.00002     0.00000
  Local    -282.94290  -282.83336  -173.07858    -0.00046     0.00499    -0.00002
  n-local   -23.20752   -23.20477   -25.47530    -0.00003    -0.00010     0.00000
  augment     1.18272     1.18314     2.11720    -0.00000     0.00002    -0.00000
  Kinetic   116.53910   116.56067   152.27160    -0.00006     0.00160    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00258    -0.02017    -0.04217     0.00017    -0.00018    -0.00000
  in kB      -0.00239    -0.01870    -0.03910     0.00016    -0.00017    -0.00000
  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
 -----------------------------------------------------------------------------------------------
   -.246E-03 -.719E+02 -.385E+00   0.260E-03 0.795E+02 0.436E+00   -.332E-04 -.761E+01 -.391E-01   0.417E-08 -.663E-05 -.419E-04
   -.623E+02 0.359E+02 -.391E+00   0.689E+02 -.398E+02 0.442E+00   -.660E+01 0.381E+01 -.397E-01   -.527E-05 0.286E-05 -.417E-04
   0.623E+02 0.359E+02 -.391E+00   -.689E+02 -.398E+02 0.442E+00   0.660E+01 0.381E+01 -.397E-01   0.528E-05 0.285E-05 -.417E-04
   -.453E-03 -.996E-02 0.746E+00   0.763E-03 0.265E-01 -.132E+01   0.933E-04 0.923E-02 0.539E+00   0.281E-07 -.108E-05 -.328E-03
 -----------------------------------------------------------------------------------------------
   -.240E-03 -.147E-01 -.420E+00   0.105E-13 -.232E-14 0.000E+00   0.240E-03 0.143E-01 0.421E+00   0.379E-07 -.200E-05 -.453E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76802      5.99150        -0.000020      0.006344      0.011547
      6.86862      5.26373      5.99157         0.022642     -0.016022      0.011712
      5.13138      5.26374      5.99157        -0.023025     -0.016221      0.011715
      6.00000      5.76478      5.98536         0.000403      0.025899     -0.034973
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000435      0.000391


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34466648 eV

  energy  without entropy=      -19.34466648  energy(sigma->0) =      -19.34466648
 d Force = 0.3536269E-04[ 0.397E-04, 0.310E-04]  d Energy = 0.5526090E-04-0.199E-04
 d Force =-0.9925736E-03[-0.850E-03,-0.113E-02]  d Ewald  =-0.9925743E-03 0.736E-09
 


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


    POTLOK:  cpu time      0.2860: real time      0.2861


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


 stress matrix after NEB project (eV)
     -0.00258      0.00017     -0.00000
      0.00017     -0.02017     -0.00018
     -0.00000     -0.00018     -0.04217
  FORCES: max atom, RMS     0.043520    0.031244
  FORCE total and by dimension    0.062487    0.034973
  Stress total and by dimension    0.046821    0.042172
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0032
    WAVPRE:  cpu time      0.4729: real time      0.4733
    FEWALD:  cpu time      0.0024: real time      0.0024
    ORTHCH:  cpu time      0.0109: real time      0.0109
     LOOP+:  cpu time      7.9905: real time      7.9976


--------------------------------------- Ionic step       55  -------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1292
    SETDIJ:  cpu time      0.1397: real time      0.1397
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2254: real time      0.2254
    MIXING:  cpu time      0.1945: real time      0.1945
    --------------------------------------------
      LOOP:  cpu time      0.7377: real time      0.7379

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2227129E-04  (-0.4957441E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271525 magnetization 

 Broyden mixing:
  rms(total) = 0.17065E-02    rms(broyden)= 0.16915E-02
  rms(prec ) = 0.20154E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.59902089
  -Hartree energ DENC   =      -381.63832531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99138507
  PAW double counting   =       614.64954672     -616.27434608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80517226
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34464329 eV

  energy without entropy =      -19.34464329  energy(sigma->0) =      -19.34464329


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1280
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2222: real time      0.2222
    MIXING:  cpu time      0.1968: real time      0.1968
    --------------------------------------------
      LOOP:  cpu time      0.7267: real time      0.7269

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.4693616E-05  (-0.5771759E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272432 magnetization 

 Broyden mixing:
  rms(total) = 0.10313E-02    rms(broyden)= 0.10305E-02
  rms(prec ) = 0.11780E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2252
  1.2252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.59902089
  -Hartree energ DENC   =      -381.61447997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99002357
  PAW double counting   =       614.43419360     -616.05865819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82798617
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34463860 eV

  energy without entropy =      -19.34463860  energy(sigma->0) =      -19.34463860


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




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1277
    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      0.2204: real time      0.2205
    MIXING:  cpu time      0.1964: real time      0.1964
    --------------------------------------------
      LOOP:  cpu time      0.7245: real time      0.7247

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1149089E-05  (-0.4437653E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272672 magnetization 

 Broyden mixing:
  rms(total) = 0.45228E-03    rms(broyden)= 0.45220E-03
  rms(prec ) = 0.50967E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5211
  1.1484  1.8938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.59902089
  -Hartree energ DENC   =      -381.60913174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98970536
  PAW double counting   =       614.26715390     -615.89151081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83312272
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34463745 eV

  energy without entropy =      -19.34463745  energy(sigma->0) =      -19.34463745


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




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1294: real time      0.1295
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2972: real time      0.2973

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2323950E-06  (-0.1421129E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272672 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.59902089
  -Hartree energ DENC   =      -381.61063124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98976823
  PAW double counting   =       614.15896321     -615.78330424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83170222
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34463768 eV

  energy without entropy =      -19.34463768  energy(sigma->0) =      -19.34463768


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2699       2 -43.2618       3 -43.2620       4 -72.5349
 
 
 
 E-fermi :  -5.0216     XC(G=0):  -0.3981     alpha+bet : -0.0982

 val. band max:       -5.3164368378   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6678831018   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6485537360
 Fermi energy:        -5.0216306481

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6649      2.00000
      2     -11.7194      2.00000
      3     -11.7151      2.00000
      4      -5.3164      2.00000
      5      -0.6679      0.00000
      6       0.4135      0.00000
      7       0.6188      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  -4.073   0.014   0.000   0.000
 -4.073  -6.942   0.028   0.000   0.000
  0.014   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
  3.649  -0.684  -0.619  -0.003  -0.000
 -0.684   0.150   0.115   0.001   0.000
 -0.619   0.115   0.105   0.000   0.000
 -0.003   0.001   0.000   0.036  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2645: real time      0.2645
    FORLOC:  cpu time      0.0261: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2862: real time      0.2863
    FORCOR:  cpu time      0.1173: real time      0.1174
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1980: real time      0.1980
    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      84.02444    84.09563   -36.52108     0.00073    -0.00746     0.00001
  Hartree   134.92061   134.91440   111.77508     0.00006    -0.00156     0.00000
  E(xc)     -30.83368   -30.83375   -31.29432     0.00000    -0.00003     0.00000
  Local    -282.81600  -282.84206  -173.03492    -0.00051     0.00697    -0.00001
  n-local   -23.18989   -23.19512   -25.46646    -0.00002    -0.00018     0.00000
  augment     1.18316     1.18253     2.11674    -0.00000     0.00004    -0.00000
  Kinetic   116.51679   116.52101   152.24908    -0.00008     0.00245    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06097    -0.02376    -0.04228     0.00017     0.00024    -0.00000
  in kB      -0.05653    -0.02203    -0.03920     0.00016     0.00022    -0.00000
  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
 -----------------------------------------------------------------------------------------------
   -.275E-03 -.719E+02 -.312E+00   0.289E-03 0.796E+02 0.354E+00   -.373E-04 -.762E+01 -.317E-01   0.108E-06 -.674E-04 -.316E-03
   -.622E+02 0.359E+02 -.319E+00   0.688E+02 -.397E+02 0.361E+00   -.658E+01 0.380E+01 -.324E-01   -.805E-04 0.928E-04 -.333E-03
   0.622E+02 0.359E+02 -.319E+00   -.688E+02 -.397E+02 0.361E+00   0.658E+01 0.380E+01 -.324E-01   0.803E-04 0.925E-04 -.333E-03
   -.408E-03 0.645E-01 0.609E+00   0.709E-03 -.974E-01 -.108E+01   0.106E-03 -.566E-02 0.440E+00   0.150E-05 0.294E-03 -.189E-02
 -----------------------------------------------------------------------------------------------
   -.247E-03 0.226E-01 -.341E+00   -.442E-14 0.119E-13 0.222E-15   0.246E-03 -.242E-01 0.343E+00   0.137E-05 0.412E-03 -.288E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76814      5.99119        -0.000024      0.025294      0.009691
      6.86914      5.26341      5.99129        -0.010930      0.006426      0.009487
      5.13086      5.26342      5.99129         0.010546      0.006232      0.009490
      6.00000      5.76530      5.98622         0.000408     -0.037952     -0.028668
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.001251     -0.000780


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34463768 eV

  energy  without entropy=      -19.34463768  energy(sigma->0) =      -19.34463768
 d Force =-0.2809245E-04[-0.646E-04, 0.844E-05]  d Energy =-0.2879515E-04 0.703E-06
 d Force = 0.1048152E+00[ 0.105E+00, 0.105E+00]  d Ewald  = 0.1048153E+00-0.647E-07
 


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


    POTLOK:  cpu time      0.2879: real time      0.2879


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


 stress matrix after NEB project (eV)
     -0.06097      0.00017     -0.00000
      0.00017     -0.02376      0.00024
     -0.00000      0.00024     -0.04228
  FORCES: max atom, RMS     0.047564    0.029525
  FORCE total and by dimension    0.059050    0.037952
  Stress total and by dimension    0.077909    0.060971
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.06277
 OPT: FIRE, alpha         0.08864


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


      MLFF:  cpu time      0.0006: real time      0.0018
    WAVPRE:  cpu time      0.4717: real time      0.4719
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0109: real time      0.0109
     LOOP+:  cpu time      4.3862: real time      4.3892


--------------------------------------- Ionic step       56  -------------------------------------------




--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1301: real time      0.1302
    SETDIJ:  cpu time      0.1314: real time      0.1314
     EDDAV:  cpu time      0.0375: real time      0.0375
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2398: real time      0.2400
    MIXING:  cpu time      0.1960: real time      0.1960
    --------------------------------------------
      LOOP:  cpu time      0.7350: real time      0.7352

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6138968E-04  (-0.6426801E-02)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3274554 magnetization 

 Broyden mixing:
  rms(total) = 0.40630E-02    rms(broyden)= 0.39597E-02
  rms(prec ) = 0.47188E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67515574
  -Hartree energ DENC   =      -381.65046550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99179854
  PAW double counting   =       614.10275205     -615.72707063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86999393
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34457606 eV

  energy without entropy =      -19.34457606  energy(sigma->0) =      -19.34457606


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1302: real time      0.1303
    SETDIJ:  cpu time      0.1311: 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      0.2257: real time      0.2258
    MIXING:  cpu time      0.1966: real time      0.1966
    --------------------------------------------
      LOOP:  cpu time      0.7207: real time      0.7210

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1777978E-04  (-0.3888792E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3274048 magnetization 

 Broyden mixing:
  rms(total) = 0.30691E-02    rms(broyden)= 0.30651E-02
  rms(prec ) = 0.36031E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1004
  1.1004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67515574
  -Hartree energ DENC   =      -381.66636171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99273491
  PAW double counting   =       614.21855103     -615.84311711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85476882
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34455828 eV

  energy without entropy =      -19.34455828  energy(sigma->0) =      -19.34455828


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




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1269: real time      0.1271
    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      0.2213: real time      0.2215
    MIXING:  cpu time      0.1970: real time      0.1970
    --------------------------------------------
      LOOP:  cpu time      0.7250: real time      0.7253

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1755616E-04  (-0.3672785E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273743 magnetization 

 Broyden mixing:
  rms(total) = 0.12474E-02    rms(broyden)= 0.12472E-02
  rms(prec ) = 0.15315E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5441
  0.9934  2.0948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67515574
  -Hartree energ DENC   =      -381.67344747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99313607
  PAW double counting   =       614.35048021     -615.97514964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84796331
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34454072 eV

  energy without entropy =      -19.34454072  energy(sigma->0) =      -19.34454072


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




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1276
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2210: real time      0.2210
    MIXING:  cpu time      0.1981: real time      0.1981
    --------------------------------------------
      LOOP:  cpu time      0.7263: real time      0.7265

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5795009E-05  (-0.1930410E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273840 magnetization 

 Broyden mixing:
  rms(total) = 0.41286E-03    rms(broyden)= 0.41282E-03
  rms(prec ) = 0.58380E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4774
  2.1287  1.1518  1.1518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67515574
  -Hartree energ DENC   =      -381.67194482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99306341
  PAW double counting   =       614.43403895     -616.05871371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84938218
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34453493 eV

  energy without entropy =      -19.34453493  energy(sigma->0) =      -19.34453493


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




--------------------------------------- Iteration     56(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1274
    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      0.2207: real time      0.2207
    MIXING:  cpu time      0.1992: real time      0.1993
    --------------------------------------------
      LOOP:  cpu time      0.7275: real time      0.7277

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1050145E-05  (-0.1601177E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273816 magnetization 

 Broyden mixing:
  rms(total) = 0.22113E-03    rms(broyden)= 0.22102E-03
  rms(prec ) = 0.37313E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6127
  2.7302  1.4440  1.4440  0.8327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67515574
  -Hartree energ DENC   =      -381.67237562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99308414
  PAW double counting   =       614.48977025     -616.11446102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84895504
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34453388 eV

  energy without entropy =      -19.34453388  energy(sigma->0) =      -19.34453388


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




--------------------------------------- Iteration     56(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1293: real time      0.1293
    SETDIJ:  cpu time      0.1307: real time      0.1308
     EDDAV:  cpu time      0.0489: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3089: real time      0.3091

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1963656E-06  (-0.3084081E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273816 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67515574
  -Hartree energ DENC   =      -381.67255253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99309223
  PAW double counting   =       614.52407147     -616.14877154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84877672
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34453368 eV

  energy without entropy =      -19.34453368  energy(sigma->0) =      -19.34453368


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2601       2 -43.2716       3 -43.2716       4 -72.5345
 
 
 
 E-fermi :  -5.0218     XC(G=0):  -0.4063     alpha+bet : -0.0982

 val. band max:       -5.3167722816   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6667845719   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6499877097
 Fermi energy:        -5.0218493461

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6679      2.00000
      2     -11.7248      2.00000
      3     -11.7149      2.00000
      4      -5.3168      2.00000
      5      -0.6668      0.00000
      6       0.3963      0.00000
      7       0.6182      0.00000
      8       0.6223      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  -0.000   0.000
  0.014   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
  3.645  -0.683  -0.617  -0.000  -0.000
 -0.683   0.150   0.115   0.000   0.000
 -0.617   0.115   0.105   0.000   0.000
 -0.000   0.000   0.000   0.035  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2575: real time      0.2575
    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      0.2864
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.2011: real time      0.2012
    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      84.20475    83.99678   -36.52641     0.00004    -0.00700     0.00004
  Hartree   134.94741   134.92745   111.79638     0.00000    -0.00132     0.00001
  E(xc)     -30.83696   -30.83758   -31.29781     0.00000    -0.00003     0.00000
  Local    -282.95296  -282.79747  -173.05990    -0.00002     0.00633    -0.00003
  n-local   -23.20556   -23.19966   -25.47326    -0.00000    -0.00013     0.00000
  augment     1.18247     1.18330     2.11720    -0.00000     0.00004    -0.00000
  Kinetic   116.52699   116.55334   152.26742    -0.00000     0.00208    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00025    -0.04024    -0.04278     0.00001    -0.00002    -0.00000
  in kB      -0.00023    -0.03731    -0.03966     0.00001    -0.00002    -0.00000
  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
 -----------------------------------------------------------------------------------------------
   -.731E-05 -.719E+02 -.120E-02   0.775E-05 0.794E+02 0.188E-02   -.109E-05 -.759E+01 -.334E-04   -.250E-06 -.518E-04 -.567E-03
   -.623E+02 0.359E+02 -.755E-02   0.689E+02 -.398E+02 0.890E-02   -.660E+01 0.380E+01 -.720E-03   -.111E-03 0.105E-03 -.565E-03
   0.623E+02 0.359E+02 -.751E-02   -.689E+02 -.398E+02 0.886E-02   0.660E+01 0.380E+01 -.716E-03   0.110E-03 0.105E-03 -.565E-03
   -.377E-04 -.425E-01 0.136E-01   0.589E-04 0.793E-01 -.196E-01   0.534E-05 0.139E-01 0.891E-02   0.206E-06 -.127E-03 -.284E-02
 -----------------------------------------------------------------------------------------------
   -.160E-04 -.292E-01 -.269E-02   0.132E-13 0.123E-13 0.104E-16   0.165E-04 0.287E-01 0.745E-02   -.590E-06 0.315E-04 -.454E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76830      5.98996        -0.000001     -0.014925      0.000016
      6.86867      5.26369      5.99005         0.024373     -0.017880      0.000012
      5.13133      5.26369      5.99005        -0.024399     -0.017894      0.000012
      6.00000      5.76458      5.98993         0.000027      0.050699     -0.000039
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000428      0.000222


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34453368 eV

  energy  without entropy=      -19.34453368  energy(sigma->0) =      -19.34453368
 d Force =-0.8434707E-04[-0.716E-04,-0.971E-04]  d Energy =-0.1039995E-03 0.197E-04
 d Force =-0.7613358E-01[-0.737E-01,-0.786E-01]  d Ewald  =-0.7613485E-01 0.127E-05
 


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


    POTLOK:  cpu time      0.2861: real time      0.2861


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


 stress matrix after NEB project (eV)
     -0.00025      0.00001     -0.00000
      0.00001     -0.04024     -0.00002
      0.00000     -0.00002     -0.04278
  FORCES: max atom, RMS     0.050699    0.033994
  FORCE total and by dimension    0.067988    0.050699
  Stress total and by dimension    0.058732    0.042778
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0014
    WAVPRE:  cpu time      0.4533: real time      0.4535
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      5.8214: real time      5.8251


--------------------------------------- Ionic step       57  -------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1278
    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      0.2246: real time      0.2246
    MIXING:  cpu time      0.1949: real time      0.1950
    --------------------------------------------
      LOOP:  cpu time      0.7149: real time      0.7151

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8277549E-05  (-0.3317122E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273852 magnetization 

 Broyden mixing:
  rms(total) = 0.85784E-03    rms(broyden)= 0.83072E-03
  rms(prec ) = 0.97439E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67651968
  -Hartree energ DENC   =      -381.67239595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99307752
  PAW double counting   =       614.50356609     -616.12825266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85030451
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34454216 eV

  energy without entropy =      -19.34454216  energy(sigma->0) =      -19.34454216


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1293: real time      0.1294
    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      0.2237: real time      0.2237
    MIXING:  cpu time      0.1958: real time      0.1958
    --------------------------------------------
      LOOP:  cpu time      0.7161: real time      0.7162

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3211949E-05  (-0.2554335E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273856 magnetization 

 Broyden mixing:
  rms(total) = 0.69007E-03    rms(broyden)= 0.68920E-03
  rms(prec ) = 0.79415E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8110
  0.8110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67651968
  -Hartree energ DENC   =      -381.67276426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99309820
  PAW double counting   =       614.50545807     -616.13014981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84995492
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34454537 eV

  energy without entropy =      -19.34454537  energy(sigma->0) =      -19.34454537


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




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1270: real time      0.1271
    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      0.2263: real time      0.2263
    MIXING:  cpu time      0.1974: real time      0.1975
    --------------------------------------------
      LOOP:  cpu time      0.7183: real time      0.7185

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2400325E-05  (-0.1072093E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273844 magnetization 

 Broyden mixing:
  rms(total) = 0.37332E-03    rms(broyden)= 0.37328E-03
  rms(prec ) = 0.43969E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5765
  0.9066  2.2464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67651968
  -Hartree energ DENC   =      -381.67303774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99311210
  PAW double counting   =       614.50616762     -616.13086260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84969450
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34454777 eV

  energy without entropy =      -19.34454777  energy(sigma->0) =      -19.34454777


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




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1279
    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      0.2212: real time      0.2212
    MIXING:  cpu time      0.1981: real time      0.1982
    --------------------------------------------
      LOOP:  cpu time      0.7144: real time      0.7146

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4884602E-05  (-0.2156731E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273838 magnetization 

 Broyden mixing:
  rms(total) = 0.87656E-04    rms(broyden)= 0.87643E-04
  rms(prec ) = 0.10773E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2078
  2.1955  0.9213  0.5065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67651968
  -Hartree energ DENC   =      -381.67310835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99311355
  PAW double counting   =       614.50800376     -616.13269996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84962901
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34455265 eV

  energy without entropy =      -19.34455265  energy(sigma->0) =      -19.34455265


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




--------------------------------------- Iteration     57(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1278: real time      0.1279
    SETDIJ:  cpu time      0.1317: real time      0.1318
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3086: real time      0.3087

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7803184E-06  (-0.3934765E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273838 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67651968
  -Hartree energ DENC   =      -381.67303480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99310919
  PAW double counting   =       614.50771719     -616.13241275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84969961
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34455343 eV

  energy without entropy =      -19.34455343  energy(sigma->0) =      -19.34455343


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2602       2 -43.2717       3 -43.2717       4 -72.5347
 
 
 
 E-fermi :  -5.0237     XC(G=0):  -0.4097     alpha+bet : -0.0982

 val. band max:       -5.3168679443   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6683272567   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6485406876
 Fermi energy:        -5.0236848640

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6681      2.00000
      2     -11.7249      2.00000
      3     -11.7150      2.00000
      4      -5.3169      2.00000
      5      -0.6683      0.00000
      6       0.3933      0.00000
      7       0.6160      0.00000
      8       0.6198      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   0.000   0.000
  0.014   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
  3.645  -0.683  -0.617  -0.001  -0.000
 -0.683   0.150   0.115   0.000   0.000
 -0.617   0.115   0.105   0.000   0.000
 -0.001   0.000   0.000   0.035  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2626: real time      0.2627
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    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      0.1996: real time      0.1996
    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      84.20459    83.99798   -36.52607     0.00004    -0.00697     0.00004
  Hartree   134.94781   134.92797   111.79700     0.00000    -0.00129     0.00001
  E(xc)     -30.83699   -30.83759   -31.29783     0.00000    -0.00003     0.00000
  Local    -282.95326  -282.79865  -173.06069    -0.00002     0.00626    -0.00003
  n-local   -23.20576   -23.19990   -25.47338    -0.00000    -0.00012     0.00000
  augment     1.18249     1.18331     2.11720    -0.00000     0.00004    -0.00000
  Kinetic   116.52774   116.55398   152.26779    -0.00000     0.00204    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00022    -0.03932    -0.04237     0.00001    -0.00008    -0.00000
  in kB       0.00021    -0.03646    -0.03928     0.00001    -0.00007    -0.00000
  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
 -----------------------------------------------------------------------------------------------
   -.665E-05 -.719E+02 -.741E-01   0.699E-05 0.794E+02 0.840E-01   -.101E-05 -.759E+01 -.749E-02   -.697E-07 -.558E-05 -.588E-04
   -.623E+02 0.359E+02 -.805E-01   0.689E+02 -.398E+02 0.911E-01   -.660E+01 0.380E+01 -.819E-02   -.149E-04 0.151E-04 -.590E-04
   0.623E+02 0.359E+02 -.805E-01   -.689E+02 -.398E+02 0.911E-01   0.660E+01 0.380E+01 -.819E-02   0.147E-04 0.151E-04 -.590E-04
   -.390E-04 -.425E-01 0.152E+00   0.616E-04 0.787E-01 -.266E+00   0.479E-05 0.139E-01 0.108E+00   -.241E-06 0.837E-05 -.154E-02
 -----------------------------------------------------------------------------------------------
   -.156E-04 -.291E-01 -.826E-01   -.743E-14 -.838E-14 -.555E-16   0.161E-04 0.286E-01 0.846E-01   -.459E-06 0.330E-04 -.171E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76830      5.99025        -0.000001     -0.014469      0.002253
      6.86867      5.26369      5.99034         0.024459     -0.017910      0.002307
      5.13133      5.26369      5.99034        -0.024486     -0.017925      0.002307
      6.00000      5.76458      5.98907         0.000027      0.050304     -0.006867
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000419      0.000240


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34455343 eV

  energy  without entropy=      -19.34455343  energy(sigma->0) =      -19.34455343
 d Force = 0.3921373E-05[ 0.786E-05,-0.176E-07]  d Energy = 0.1975111E-04-0.158E-04
 d Force =-0.1363937E-02[-0.122E-02,-0.151E-02]  d Ewald  =-0.1363938E-02 0.121E-08
 


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


    POTLOK:  cpu time      0.2867: real time      0.2867


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


 stress matrix after NEB project (eV)
      0.00022      0.00001     -0.00000
      0.00001     -0.03932     -0.00008
     -0.00000     -0.00008     -0.04237
  FORCES: max atom, RMS     0.050770    0.034068
  FORCE total and by dimension    0.068137    0.050304
  Stress total and by dimension    0.057805    0.042369
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.4461: real time      0.4464
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      5.0406: real time      5.0434


--------------------------------------- Ionic step       58  -------------------------------------------




--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1292: real time      0.1294
    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      0.2237: real time      0.2237
    MIXING:  cpu time      0.1948: real time      0.1949
    --------------------------------------------
      LOOP:  cpu time      0.7150: real time      0.7154

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7275326E-04  (-0.5383307E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271588 magnetization 

 Broyden mixing:
  rms(total) = 0.16611E-02    rms(broyden)= 0.16460E-02
  rms(prec ) = 0.19071E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.58534773
  -Hartree energ DENC   =      -381.62388756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99059096
  PAW double counting   =       614.50711710     -616.13181232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80508348
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34447990 eV

  energy without entropy =      -19.34447990  energy(sigma->0) =      -19.34447990


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1269
    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      0.2199: real time      0.2202
    MIXING:  cpu time      0.1958: real time      0.1958
    --------------------------------------------
      LOOP:  cpu time      0.7220: real time      0.7224

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1191132E-05  (-0.6862912E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272177 magnetization 

 Broyden mixing:
  rms(total) = 0.11161E-02    rms(broyden)= 0.11155E-02
  rms(prec ) = 0.12947E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2637
  1.2637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.58534773
  -Hartree energ DENC   =      -381.60605356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98956264
  PAW double counting   =       614.28506045     -615.90946917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82217447
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34447871 eV

  energy without entropy =      -19.34447871  energy(sigma->0) =      -19.34447871


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




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1277
    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      0.2247: real time      0.2247
    MIXING:  cpu time      0.1975: real time      0.1975
    --------------------------------------------
      LOOP:  cpu time      0.7419: real time      0.7421

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1778383E-05  (-0.7333117E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272573 magnetization 

 Broyden mixing:
  rms(total) = 0.43067E-03    rms(broyden)= 0.43056E-03
  rms(prec ) = 0.49427E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4383
  1.1449  1.7318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.58534773
  -Hartree energ DENC   =      -381.59743121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98906896
  PAW double counting   =       614.13688147     -615.76116141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83043014
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34447693 eV

  energy without entropy =      -19.34447693  energy(sigma->0) =      -19.34447693


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




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1277
    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      0.3072: real time      0.3073

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3404835E-06  (-0.1359408E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272573 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.58534773
  -Hartree energ DENC   =      -381.59979300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98918647
  PAW double counting   =       614.08359638     -615.70789108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82817144
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34447727 eV

  energy without entropy =      -19.34447727  energy(sigma->0) =      -19.34447727


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2455       2 -43.2732       3 -43.2732       4 -72.5349
 
 
 
 E-fermi :  -5.0220     XC(G=0):  -0.4055     alpha+bet : -0.0982

 val. band max:       -5.3161924415   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6687002604   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6474921810
 Fermi energy:        -5.0219790888

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6642      2.00000
      2     -11.7279      2.00000
      3     -11.7058      2.00000
      4      -5.3162      2.00000
      5      -0.6687      0.00000
      6       0.4001      0.00000
      7       0.6162      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  -4.073   0.014   0.000  -0.000
 -4.073  -6.941   0.028   0.000  -0.000
  0.014   0.028  -0.302   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
  3.640  -0.683  -0.615   0.000   0.000
 -0.683   0.149   0.115  -0.000  -0.000
 -0.615   0.115   0.104  -0.000  -0.000
  0.000  -0.000  -0.000   0.035  -0.000
  0.000  -0.000  -0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2641: real time      0.2643
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2862: real time      0.2863
    FORCOR:  cpu time      0.1173: real time      0.1173
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.1979: real time      0.1979
    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      84.27937    83.83251   -36.52656    -0.00003    -0.01501     0.00005
  Hartree   134.93145   134.89741   111.76998     0.00001    -0.00282     0.00001
  E(xc)     -30.83252   -30.83363   -31.29373     0.00000    -0.00006     0.00000
  Local    -282.98143  -282.66535  -173.02452    -0.00000     0.01353    -0.00004
  n-local   -23.19835   -23.18342   -25.46557     0.00000    -0.00028     0.00000
  augment     1.18179     1.18385     2.11677     0.00000     0.00011    -0.00000
  Kinetic   116.49018   116.53815   152.24743    -0.00001     0.00443    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00409    -0.09689    -0.04260    -0.00003    -0.00010     0.00000
  in kB       0.00379    -0.08983    -0.03950    -0.00003    -0.00009     0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.549E-05 -.718E+02 0.286E-02   -.743E-05 0.792E+02 -.263E-02   0.314E-06 -.756E+01 0.387E-03   -.626E-08 -.193E-03 -.511E-03
   -.623E+02 0.359E+02 -.107E-01   0.690E+02 -.397E+02 0.124E-01   -.661E+01 0.380E+01 -.107E-02   -.589E-04 0.754E-04 -.506E-03
   0.623E+02 0.359E+02 -.107E-01   -.690E+02 -.397E+02 0.124E-01   0.661E+01 0.380E+01 -.106E-02   0.592E-04 0.756E-04 -.506E-03
   0.116E-03 -.127E+00 0.154E-01   -.165E-03 0.217E+00 -.221E-01   -.109E-05 0.307E-01 0.995E-02   -.871E-06 0.131E-02 -.357E-02
 -----------------------------------------------------------------------------------------------
   0.291E-04 -.730E-01 -.320E-02   -.296E-14 0.705E-14 0.347E-17   -.291E-04 0.721E-01 0.820E-02   -.632E-06 0.127E-02 -.509E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76905      5.98990        -0.000001     -0.076957      0.000126
      6.86886      5.26362      5.99009         0.027001     -0.022942      0.000118
      5.13114      5.26362      5.99009        -0.026949     -0.022911      0.000118
      6.00000      5.76398      5.98992        -0.000050      0.122809     -0.000361
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000296     -0.000094


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34447727 eV

  energy  without entropy=      -19.34447727  energy(sigma->0) =      -19.34447727
 d Force =-0.7821806E-04[-0.119E-03,-0.373E-04]  d Energy =-0.7616261E-04-0.206E-05
 d Force = 0.9117195E-01[ 0.912E-01, 0.911E-01]  d Ewald  = 0.9117195E-01 0.106E-09
 


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


    POTLOK:  cpu time      0.2856: real time      0.2857


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


 stress matrix after NEB project (eV)
      0.00409     -0.00003      0.00000
     -0.00003     -0.09689     -0.00010
      0.00000     -0.00010     -0.04260
  FORCES: max atom, RMS     0.122810    0.076667
  FORCE total and by dimension    0.153333    0.122809
  Stress total and by dimension    0.105916    0.096886
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.03138
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0006: real time      0.0015
    WAVPRE:  cpu time      0.4512: real time      0.4514
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      4.3584: real time      4.3618


--------------------------------------- Ionic step       59  -------------------------------------------




--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    SETDIJ:  cpu time      0.1303: real time      0.1304
     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2278: real time      0.2278
    MIXING:  cpu time      0.1946: real time      0.1946
    --------------------------------------------
      LOOP:  cpu time      0.7172: real time      0.7175

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8428652E-04  (-0.2947699E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3274724 magnetization 

 Broyden mixing:
  rms(total) = 0.17038E-02    rms(broyden)= 0.17021E-02
  rms(prec ) = 0.19149E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67571155
  -Hartree energ DENC   =      -381.64750924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99162266
  PAW double counting   =       614.02709309     -615.65136154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87336541
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34456122 eV

  energy without entropy =      -19.34456122  energy(sigma->0) =      -19.34456122


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1290: real time      0.1291
    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
    CHARGE:  cpu time      0.2210: real time      0.2211
    MIXING:  cpu time      0.1956: real time      0.1957
    --------------------------------------------
      LOOP:  cpu time      0.7382: real time      0.7384

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2387051E-06  (-0.5782333E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3274108 magnetization 

 Broyden mixing:
  rms(total) = 0.10112E-02    rms(broyden)= 0.10110E-02
  rms(prec ) = 0.11552E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1441
  1.1441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67571155
  -Hartree energ DENC   =      -381.66516797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99262541
  PAW double counting   =       614.33171136     -615.95627705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85641196
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34456098 eV

  energy without entropy =      -19.34456098  energy(sigma->0) =      -19.34456098


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




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1280: real time      0.1280
    SETDIJ:  cpu time      0.1309: 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      0.2254: real time      0.2255
    MIXING:  cpu time      0.1957: real time      0.1958
    --------------------------------------------
      LOOP:  cpu time      0.7416: real time      0.7419

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1276900E-05  (-0.4661669E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273744 magnetization 

 Broyden mixing:
  rms(total) = 0.44567E-03    rms(broyden)= 0.44558E-03
  rms(prec ) = 0.49310E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4522
  1.1854  1.7191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67571155
  -Hartree energ DENC   =      -381.67303177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99308502
  PAW double counting   =       614.42528257     -616.04995719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84889755
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34455970 eV

  energy without entropy =      -19.34455970  energy(sigma->0) =      -19.34455970


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




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1278: real time      0.1280
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3205: real time      0.3207

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5916534E-06  (-0.1203724E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273744 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67571155
  -Hartree energ DENC   =      -381.67195311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99304252
  PAW double counting   =       614.45686710     -616.08153388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84994215
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34456029 eV

  energy without entropy =      -19.34456029  energy(sigma->0) =      -19.34456029


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2626       2 -43.2706       3 -43.2707       4 -72.5347
 
 
 
 E-fermi :  -5.0231     XC(G=0):  -0.4052     alpha+bet : -0.0982

 val. band max:       -5.3168649658   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6679468331   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6489181326
 Fermi energy:        -5.0230797355

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6681      2.00000
      2     -11.7237      2.00000
      3     -11.7163      2.00000
      4      -5.3169      2.00000
      5      -0.6679      0.00000
      6       0.4020      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
 -2.361  -4.073   0.014   0.000   0.000
 -4.073  -6.942   0.028   0.000   0.000
  0.014   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
  3.646  -0.683  -0.618  -0.000  -0.000
 -0.683   0.150   0.115   0.000   0.000
 -0.618   0.115   0.105   0.000   0.000
 -0.000   0.000   0.000   0.035  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2594: real time      0.2596
    FORLOC:  cpu time      0.0261: real time      0.0261
    FORNL :  cpu time      0.0314: real time      0.0313
    STRESS:  cpu time      0.2858: real time      0.2864
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1982: real time      0.1982
    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      84.18107    84.02101   -36.52641     0.00005    -0.00700     0.00004
  Hartree   134.94610   134.92924   111.79660     0.00000    -0.00133     0.00001
  E(xc)     -30.83694   -30.83747   -31.29774     0.00000    -0.00002     0.00000
  Local    -282.93714  -282.81430  -173.06007    -0.00003     0.00635    -0.00003
  n-local   -23.20482   -23.20072   -25.47331    -0.00000    -0.00013     0.00000
  augment     1.18262     1.18317     2.11723    -0.00000     0.00004    -0.00000
  Kinetic   116.52972   116.55117   152.26760    -0.00000     0.00208    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00579    -0.03428    -0.04249     0.00001    -0.00000    -0.00000
  in kB      -0.00537    -0.03178    -0.03940     0.00001    -0.00000    -0.00000
  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
 -----------------------------------------------------------------------------------------------
   -.106E-04 -.719E+02 -.148E-02   0.113E-04 0.795E+02 0.189E-02   -.151E-05 -.760E+01 -.885E-04   -.439E-07 0.131E-03 -.143E-03
   -.623E+02 0.359E+02 -.781E-02   0.689E+02 -.398E+02 0.890E-02   -.660E+01 0.380E+01 -.769E-03   -.385E-04 -.231E-04 -.140E-03
   0.623E+02 0.359E+02 -.777E-02   -.689E+02 -.398E+02 0.886E-02   0.660E+01 0.380E+01 -.765E-03   0.381E-04 -.233E-04 -.140E-03
   -.467E-04 -.247E-01 0.119E-01   0.718E-04 0.514E-01 -.197E-01   0.727E-05 0.104E-01 0.848E-02   0.117E-05 -.152E-02 -.832E-03
 -----------------------------------------------------------------------------------------------
   -.208E-04 -.196E-01 -.519E-02   -.191E-13 0.357E-14 0.347E-17   0.208E-04 0.198E-01 0.686E-02   0.742E-06 -.144E-02 -.125E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76823      5.98996        -0.000001     -0.005706      0.000075
      6.86870      5.26367      5.99005         0.020889     -0.015058      0.000079
      5.13130      5.26367      5.99005        -0.020922     -0.015075      0.000079
      6.00000      5.76470      5.98993         0.000033      0.035839     -0.000234
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.001210      0.000416


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34456029 eV

  energy  without entropy=      -19.34456029  energy(sigma->0) =      -19.34456029
 d Force = 0.8191935E-04[ 0.226E-04, 0.141E-03]  d Energy = 0.8302208E-04-0.110E-05
 d Force =-0.9036397E-01[-0.905E-01,-0.902E-01]  d Ewald  =-0.9036383E-01-0.139E-06
 


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


    POTLOK:  cpu time      0.2861: real time      0.2862


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


 stress matrix after NEB project (eV)
     -0.00579      0.00001     -0.00000
      0.00001     -0.03428     -0.00000
     -0.00000     -0.00000     -0.04249
  FORCES: max atom, RMS     0.035840    0.025716
  FORCE total and by dimension    0.051431    0.035839
  Stress total and by dimension    0.054903    0.042493
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0005: real time      0.0014
    WAVPRE:  cpu time      0.4447: real time      0.4450
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      4.3797: real time      4.3835


--------------------------------------- Ionic step       60  -------------------------------------------




--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1292
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.0368: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2227: real time      0.2227
    MIXING:  cpu time      0.1947: real time      0.1947
    --------------------------------------------
      LOOP:  cpu time      0.7143: real time      0.7146

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5445593E-05  (-0.3334488E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273842 magnetization 

 Broyden mixing:
  rms(total) = 0.88105E-03    rms(broyden)= 0.85492E-03
  rms(prec ) = 0.10219E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67471731
  -Hartree energ DENC   =      -381.67181530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99304419
  PAW double counting   =       614.49954017     -616.12423156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84906764
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34456515 eV

  energy without entropy =      -19.34456515  energy(sigma->0) =      -19.34456515


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1292: real time      0.1292
    SETDIJ:  cpu time      0.1305: 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      0.2263: real time      0.2263
    MIXING:  cpu time      0.1959: real time      0.1959
    --------------------------------------------
      LOOP:  cpu time      0.7310: real time      0.7311

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1152690E-05  (-0.2275721E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273825 magnetization 

 Broyden mixing:
  rms(total) = 0.70576E-03    rms(broyden)= 0.70489E-03
  rms(prec ) = 0.84228E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9292
  0.9292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67471731
  -Hartree energ DENC   =      -381.67122474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99301187
  PAW double counting   =       614.49784095     -616.12253279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84962427
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34456399 eV

  energy without entropy =      -19.34456399  energy(sigma->0) =      -19.34456399


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




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1278
    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
    --------------------------------------------
      LOOP:  cpu time      0.2956: real time      0.2957

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.9656713E-06  (-0.1564102E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273825 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.67471731
  -Hartree energ DENC   =      -381.67140440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99302174
  PAW double counting   =       614.49783744     -616.12252866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84945413
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34456303 eV

  energy without entropy =      -19.34456303  energy(sigma->0) =      -19.34456303


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2623       2 -43.2706       3 -43.2706       4 -72.5347
 
 
 
 E-fermi :  -5.0224     XC(G=0):  -0.4034     alpha+bet : -0.0982

 val. band max:       -5.3168765985   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6673555626   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6495210359
 Fermi energy:        -5.0223630049

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6680      2.00000
      2     -11.7237      2.00000
      3     -11.7162      2.00000
      4      -5.3169      2.00000
      5      -0.6674      0.00000
      6       0.4042      0.00000
      7       0.6186      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  -4.073   0.014  -0.000   0.000
 -4.073  -6.942   0.028  -0.000   0.000
  0.014   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
  3.646  -0.683  -0.618   0.001  -0.000
 -0.683   0.150   0.115  -0.000   0.000
 -0.618   0.115   0.105  -0.000   0.000
  0.001  -0.000  -0.000   0.035  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2578: real time      0.2579
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2862: real time      0.2864
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1967: real time      0.1967
    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      84.18027    84.02058   -36.52617     0.00005    -0.00700     0.00004
  Hartree   134.94608   134.92888   111.79647     0.00000    -0.00134     0.00001
  E(xc)     -30.83694   -30.83745   -31.29774     0.00000    -0.00003     0.00000
  Local    -282.93676  -282.81327  -173.05989    -0.00003     0.00636    -0.00003
  n-local   -23.20465   -23.20059   -25.47325    -0.00000    -0.00013     0.00000
  augment     1.18260     1.18319     2.11722    -0.00000     0.00004    -0.00000
  Kinetic   116.52922   116.55150   152.26747    -0.00000     0.00212    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00657    -0.03356    -0.04228     0.00001     0.00002     0.00000
  in kB      -0.00609    -0.03111    -0.03920     0.00001     0.00002     0.00000
  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
 -----------------------------------------------------------------------------------------------
   -.116E-04 -.719E+02 0.724E-01   0.121E-04 0.795E+02 -.802E-01   -.170E-05 -.760E+01 0.745E-02   -.683E-07 -.312E-04 -.179E-02
   -.623E+02 0.359E+02 0.661E-01   0.689E+02 -.398E+02 -.733E-01   -.660E+01 0.380E+01 0.678E-02   0.132E-04 -.183E-04 -.178E-02
   0.623E+02 0.359E+02 0.661E-01   -.689E+02 -.398E+02 -.734E-01   0.660E+01 0.380E+01 0.679E-02   -.132E-04 -.182E-04 -.178E-02
   -.430E-04 -.262E-01 -.109E+00   0.707E-04 0.510E-01 0.227E+00   0.679E-05 0.108E-01 -.924E-01   -.815E-06 0.270E-03 -.185E-01
 -----------------------------------------------------------------------------------------------
   -.191E-04 -.209E-01 0.951E-01   -.135E-14 0.747E-14 -.278E-16   0.200E-04 0.203E-01 -.714E-01   -.850E-06 0.202E-03 -.238E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76823      5.98968        -0.000001     -0.005887     -0.002137
      6.86870      5.26367      5.98976         0.020547     -0.015016     -0.002190
      5.13130      5.26367      5.98976        -0.020579     -0.015033     -0.002191
      6.00000      5.76470      5.99080         0.000034      0.035936      0.006518
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000408     -0.000073


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34456303 eV

  energy  without entropy=      -19.34456303  energy(sigma->0) =      -19.34456303
 d Force = 0.3875270E-05[ 0.777E-05,-0.209E-07]  d Energy = 0.2735579E-05 0.114E-05
 d Force = 0.9942440E-03[ 0.114E-02, 0.852E-03]  d Ewald  = 0.9942449E-03-0.899E-09
 


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


    POTLOK:  cpu time      0.2852: real time      0.2853


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


 stress matrix after NEB project (eV)
     -0.00657      0.00001      0.00000
      0.00001     -0.03356      0.00002
      0.00000      0.00002     -0.04228
  FORCES: max atom, RMS     0.036522    0.025884
  FORCE total and by dimension    0.051767    0.035936
  Stress total and by dimension    0.054377    0.042281
 
 OPT: Flag  F


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4533: real time      0.4534
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time      3.6078: real time      3.6103


--------------------------------------- Ionic step       61  -------------------------------------------




--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    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      0.2263: real time      0.2263
    MIXING:  cpu time      0.1952: real time      0.1953
    --------------------------------------------
      LOOP:  cpu time      0.7165: real time      0.7168

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4355152E-04  (-0.3844285E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3276673 magnetization 

 Broyden mixing:
  rms(total) = 0.15240E-02    rms(broyden)= 0.15085E-02
  rms(prec ) = 0.17959E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.79976267
  -Hartree energ DENC   =      -381.73837325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99645150
  PAW double counting   =       614.49766627     -616.12235449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.91092083
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34452044 eV

  energy without entropy =      -19.34452044  energy(sigma->0) =      -19.34452044


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1277
    SETDIJ:  cpu time      0.1310: 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      0.2209: real time      0.2210
    MIXING:  cpu time      0.1958: real time      0.1959
    --------------------------------------------
      LOOP:  cpu time      0.7123: real time      0.7124

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2581557E-05  (-0.4385747E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3276061 magnetization 

 Broyden mixing:
  rms(total) = 0.94959E-03    rms(broyden)= 0.94884E-03
  rms(prec ) = 0.10751E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1648
  1.1648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.79976267
  -Hartree energ DENC   =      -381.76397134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99792149
  PAW double counting   =       614.72738479     -616.35244087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.88642226
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34451786 eV

  energy without entropy =      -19.34451786  energy(sigma->0) =      -19.34451786


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




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1294: real time      0.1295
    SETDIJ:  cpu time      0.1310: 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      0.3095: real time      0.3097

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2055305E-06  (-0.6337187E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3276061 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.79976267
  -Hartree energ DENC   =      -381.77447372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99852776
  PAW double counting   =       614.94333428     -616.56855908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87635764
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34451807 eV

  energy without entropy =      -19.34451807  energy(sigma->0) =      -19.34451807


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2683       2 -43.2759       3 -43.2759       4 -72.5334
 
 
 
 E-fermi :  -5.0239     XC(G=0):  -0.4058     alpha+bet : -0.0982

 val. band max:       -5.3172678130   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6669819156   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6502858974
 Fermi energy:        -5.0238620874

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6730      2.00000
      2     -11.7261      2.00000
      3     -11.7219      2.00000
      4      -5.3173      2.00000
      5      -0.6670      0.00000
      6       0.4027      0.00000
      7       0.6172      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  -4.073   0.014  -0.000  -0.000
 -4.073  -6.942   0.028  -0.000  -0.000
  0.014   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
  3.648  -0.684  -0.619  -0.000   0.000
 -0.684   0.150   0.115   0.000  -0.000
 -0.619   0.115   0.105   0.000  -0.000
 -0.000   0.000   0.000   0.036  -0.000
  0.000  -0.000  -0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2573: real time      0.2573
    FORLOC:  cpu time      0.0261: real time      0.0261
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.3039: real time      0.3040
    FORCOR:  cpu time      0.1171: real time      0.1171
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1979: real time      0.1980
    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      84.19693    84.12900   -36.52620    -0.00010     0.00173     0.00001
  Hartree   134.96537   134.97003   111.83061    -0.00001     0.00034     0.00000
  E(xc)     -30.84313   -30.84305   -31.30346    -0.00000     0.00002     0.00000
  Local    -282.95986  -282.93263  -173.10593     0.00007    -0.00156    -0.00001
  n-local   -23.22065   -23.21640   -25.48356     0.00000     0.00004     0.00000
  augment     1.18276     1.18302     2.11770     0.00000    -0.00003    -0.00000
  Kinetic   116.57638   116.57266   152.29394     0.00001    -0.00055    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03141    -0.00377    -0.04328    -0.00002    -0.00001    -0.00000
  in kB       0.02912    -0.00350    -0.04013    -0.00002    -0.00001    -0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.544E-04 -.719E+02 -.727E-02   -.573E-04 0.795E+02 0.720E-02   0.695E-05 -.761E+01 -.740E-03   -.576E-06 -.766E-03 0.115E-02
   -.623E+02 0.360E+02 -.571E-02   0.690E+02 -.398E+02 0.548E-02   -.661E+01 0.381E+01 -.573E-03   -.556E-03 0.166E-03 0.116E-02
   0.623E+02 0.360E+02 -.569E-02   -.690E+02 -.398E+02 0.547E-02   0.661E+01 0.381E+01 -.572E-03   0.556E-03 0.167E-03 0.116E-02
   0.559E-04 -.688E-01 -.176E-02   -.820E-04 0.102E+00 -.181E-01   -.124E-04 0.191E-02 0.696E-02   -.126E-04 -.128E-02 0.130E-01
 -----------------------------------------------------------------------------------------------
   0.410E-04 -.168E-01 -.204E-01   -.743E-14 0.104E-13 0.347E-17   -.295E-04 0.184E-01 0.508E-02   -.127E-04 -.171E-02 0.165E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76788      5.99004         0.000004      0.016954      0.000058
      6.86805      5.26377      5.99001         0.044683     -0.025496      0.000078
      5.13195      5.26377      5.99001        -0.044636     -0.025474      0.000077
      6.00000      5.76485      5.98994        -0.000051      0.034016     -0.000213
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000162      0.001143


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34451807 eV

  energy  without entropy=      -19.34451807  energy(sigma->0) =      -19.34451807
 d Force =-0.4661272E-04[-0.635E-04,-0.297E-04]  d Energy =-0.4496188E-04-0.165E-05
 d Force =-0.1250453E+00[-0.125E+00,-0.125E+00]  d Ewald  =-0.1250454E+00 0.101E-06
 


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


    POTLOK:  cpu time      0.2873: real time      0.2873


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


 stress matrix after NEB project (eV)
      0.03141     -0.00002     -0.00000
     -0.00002     -0.00377     -0.00001
     -0.00000     -0.00001     -0.04328
  FORCES: max atom, RMS     0.051446    0.041026
  FORCE total and by dimension    0.082052    0.044683
  Stress total and by dimension    0.053608    0.043280
 
 OPT: Flag  T
 OPT: FIRE Step
 OPT: FIRE, TIMESTEP      0.03138
 OPT: FIRE, alpha         0.10000


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


      MLFF:  cpu time      0.0006: real time      0.0015
    WAVPRE:  cpu time      0.4489: real time      0.4491
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.0102: real time      0.0103
     LOOP+:  cpu time      3.6216: real time      3.6242


--------------------------------------- Ionic step       62  -------------------------------------------




--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1270: real time      0.1272
    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      0.2263: real time      0.2263
    MIXING:  cpu time      0.1948: real time      0.1949
    --------------------------------------------
      LOOP:  cpu time      0.7276: real time      0.7280

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5602257E-04  (-0.5270799E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272233 magnetization 

 Broyden mixing:
  rms(total) = 0.14660E-02    rms(broyden)= 0.14654E-02
  rms(prec ) = 0.17587E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -381.69804403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99461170
  PAW double counting   =       615.03978332     -616.66499790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81425191
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34457388 eV

  energy without entropy =      -19.34457388  energy(sigma->0) =      -19.34457388


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1278: real time      0.1279
    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      0.2255: real time      0.2256
    MIXING:  cpu time      0.1959: real time      0.1959
    --------------------------------------------
      LOOP:  cpu time      0.7172: real time      0.7175

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4556081E-05  (-0.2553407E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273569 magnetization 

 Broyden mixing:
  rms(total) = 0.49663E-03    rms(broyden)= 0.49620E-03
  rms(prec ) = 0.53913E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1595
  1.1595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -381.66716836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99286050
  PAW double counting   =       614.77374544     -616.39853517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84379667
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34456933 eV

  energy without entropy =      -19.34456933  energy(sigma->0) =      -19.34456933


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




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1293: real time      0.1293
    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      0.3093: real time      0.3094

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3149038E-06  (-0.1218578E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -381.66306976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99260656
  PAW double counting   =       614.63328604     -616.25799272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84772469
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34456964 eV

  energy without entropy =      -19.34456964  energy(sigma->0) =      -19.34456964


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2644       2 -43.2683       3 -43.2683       4 -72.5350
 
 
 
 E-fermi :  -5.0221     XC(G=0):  -0.4038     alpha+bet : -0.0982

 val. band max:       -5.3170876530   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6672601255   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6498275275
 Fermi energy:        -5.0221121878

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6677      2.00000
      2     -11.7218      2.00000
      3     -11.7173      2.00000
      4      -5.3171      2.00000
      5      -0.6673      0.00000
      6       0.4030      0.00000
      7       0.6189      0.00000
      8       0.6218      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  -0.000   0.000
  0.014   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
  3.647  -0.683  -0.618  -0.000  -0.000
 -0.683   0.150   0.115   0.000   0.000
 -0.618   0.115   0.105   0.000   0.000
 -0.000   0.000   0.000   0.035  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2632: real time      0.2632
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.2927: real time      0.2927
    FORCOR:  cpu time      0.1171: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.1973: real time      0.1974
    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      84.14649    84.04498   -36.52642     0.00007    -0.00699     0.00004
  Hartree   134.94250   134.92874   111.79481     0.00000    -0.00133     0.00001
  E(xc)     -30.83658   -30.83703   -31.29738     0.00000    -0.00003     0.00000
  Local    -282.91152  -282.82748  -173.05730    -0.00004     0.00635    -0.00003
  n-local   -23.20239   -23.20054   -25.47256    -0.00000    -0.00014     0.00000
  augment     1.18281     1.18308     2.11715    -0.00000     0.00004    -0.00000
  Kinetic   116.53010   116.54689   152.26559    -0.00001     0.00211    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01499    -0.02776    -0.04252     0.00002     0.00000    -0.00000
  in kB      -0.01390    -0.02574    -0.03942     0.00002     0.00000    -0.00000
  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
 -----------------------------------------------------------------------------------------------
   -.189E-04 -.719E+02 -.169E-02   0.190E-04 0.795E+02 0.183E-02   -.269E-05 -.760E+01 -.119E-03   0.779E-06 0.374E-03 0.230E-03
   -.623E+02 0.359E+02 -.802E-02   0.689E+02 -.398E+02 0.884E-02   -.659E+01 0.380E+01 -.811E-03   0.352E-04 -.111E-03 0.209E-03
   0.623E+02 0.359E+02 -.798E-02   -.689E+02 -.398E+02 0.880E-02   0.659E+01 0.380E+01 -.807E-03   -.354E-04 -.112E-03 0.209E-03
   -.714E-04 -.282E-02 0.938E-02   0.968E-04 0.162E-01 -.195E-01   0.555E-05 0.727E-02 0.772E-02   0.138E-04 -.242E-02 0.192E-02
 -----------------------------------------------------------------------------------------------
   -.390E-04 -.817E-02 -.830E-02   0.169E-13 0.210E-14 0.694E-17   0.238E-04 0.985E-02 0.598E-02   0.143E-04 -.226E-02 0.257E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76818      5.98996        -0.000002      0.002881      0.000188
      6.86878      5.26362      5.99005         0.014367     -0.010633      0.000159
      5.13122      5.26362      5.99005        -0.014410     -0.010655      0.000158
      6.00000      5.76485      5.98993         0.000045      0.018407     -0.000505
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000581      0.000254


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34456964 eV

  energy  without entropy=      -19.34456964  energy(sigma->0) =      -19.34456964
 d Force = 0.5076326E-04[ 0.247E-04, 0.768E-04]  d Energy = 0.5157586E-04-0.813E-06
 d Force = 0.1346854E+00[ 0.135E+00, 0.135E+00]  d Ewald  = 0.1346854E+00 0.235E-07
 


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


    POTLOK:  cpu time      0.2884: real time      0.2886


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


 stress matrix after NEB project (eV)
     -0.01499      0.00002     -0.00000
      0.00002     -0.02776      0.00000
     -0.00000      0.00000     -0.04252
  FORCES: max atom, RMS     0.018414    0.015717
  FORCE total and by dimension    0.031434    0.018407
  Stress total and by dimension    0.052944    0.042515
 OPT: skip step - force has converged


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time      3.1718: real time      3.1759
    4ORBIT:  cpu time      0.0000: real time      0.0000

 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
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      280.657
                            User time (sec):      258.658
                          System time (sec):       21.999
                         Elapsed time (sec):      281.032
  
                   Maximum memory used (kb):     2306012.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     12124056
                          Major page faults:            0
                 Voluntary context switches:        10290
