 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.11.14  00:19:05
 running    4 mpi-ranks, on    1 nodes
 each image running on    1 cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   SYSTEM = NH3 fixed-H constrained N inversion ring-polymer teaching case
   ENCUT = 400
   PREC = Accurate
   EDIFF = 1e-6
   EDIFFG = -0.02
   ISPIN = 1
   ISYM = 0
   ISMEAR = 0
   SIGMA = 0.05
   NELM = 160
   ALGO = Normal
   LREAL = .FALSE.
   LASPH = .TRUE.
   IBRION = 3
   POTIM = 0
   NSW = 80
   ISIF = 2
   ICHAIN = 4
   IMAGES = 4
   IOPT = 0
   NCORE = 1
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   QLTOL = 0.01
   QDR = 0.005
   QMAXMOVE = 0.02
   QDT = 0.05
   QNL = 4
   QIFCG = .TRUE.
   QTPZ = 100
   QDO_INS = .FALSE.
   QDO_PRE = .TRUE.
   QFTOL = 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=    0.0098 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0736 (will be added to EATOM!!)
 
 
 POSCAR: H  N
  positions in cartesian coordinates
  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 VASP Quick-Min optimizer
 CHAIN: Read ICHAIN            4
 CHAIN: Running the Instanton method
 
 POSCAR: H  N
  positions in cartesian coordinates
  No initial velocities read in
 
 POSCAR: H  N
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.594  0.500  0.500-   4 0.97
   2  0.453  0.581  0.500-   4 0.97
   3  0.453  0.419  0.500-   4 0.97
   4  0.500  0.500  0.525-   2 0.97   3 0.97   1 0.97
 

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 :    1000.0000

  direct lattice vectors                    reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

  position of ions in fractional coordinates (direct lattice)
     0.593973088  0.500000000  0.500000000
     0.453013456  0.581383082  0.500000000
     0.453013456  0.418616918  0.500000000
     0.500000000  0.500000000  0.524664746

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

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

 
 
 KPOINTS: Gamma molecular cell                    

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)
     0.100000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.100000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.100000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.100000000  0.100000000  0.100000000

  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 = 343000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   4420
   dimension x,y,z NGX =    70 NGY =   70 NGZ =   70
   dimension x,y,z NGXF=   140 NGYF=  140 NGZF=  140
   support grid    NGXF=   140 NGYF=  140 NGZF=  140
   ions per type =               3   1
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 11.64 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 23.27 a.u.

 SYSTEM =  NH3 fixed-H constrained N inversion ring
 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  =  400.0 eV  29.40 Ry    5.42 a.u.  16.31 16.31 16.31*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =    160;   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    =     80    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     80    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=  -0.229E-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.               =     250.00      1687.08
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.327420  0.618734  1.458594  0.107204
  Thomas-Fermi vector in A             =   1.220131
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 Dipole corrections
   LMONO      =      F    monopole corrections only (constant potential shift)
   LDIPOL     =      F    correct potential (dipole corrections)
   IDIPOL     =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON    =  1.0000000 bulk dielectric constant
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 quickmin algorithm: (dynamic with friction)
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 
 k-points in units of 2pi/SCALE and weight: Gamma molecular cell                    
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Gamma molecular cell                    
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.59397309  0.50000000  0.50000000
   0.45301346  0.58138308  0.50000000
   0.45301346  0.41861692  0.50000000
   0.50000000  0.50000000  0.52466475
 
 position of ions in cartesian coordinates  (Angst):
   5.93973088  5.00000000  5.00000000
   4.53013456  5.81383082  5.00000000
   4.53013456  4.18616918  5.00000000
   5.00000000  5.00000000  5.24664746
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   18037

 maximum and minimum number of plane-waves per node :     18037    18037

 maximum number of plane-waves:     18037
 maximum index in each direction: 
   IXMAX=   16   IYMAX=   16   IZMAX=   16
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -16


 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   299516. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3463. kBytes
   fftplans                                :      94700. kBytes
   grid                                    :     169030. kBytes
   one-center                              :         12. kBytes
   wavefun                                 :       2311. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 33   NGZ = 33
  (NGX  =140   NGY  =140   NGZ  =140)
  gives a total of  35937 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         4100 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.177
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0015: real time      0.0015


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




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


    POTLOK:  cpu time      1.6878: real time      1.6892
    SETDIJ:  cpu time      0.1704: real time      0.1705
     EDDAV:  cpu time      0.4263: real time      0.4267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2846: real time      2.2865

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2681052E+02  (-0.2006614E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -323.92783663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.79130995
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.76780322
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        26.81051627 eV

  energy without entropy =       26.81051627  energy(sigma->0) =       26.81051627


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




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


     EDDAV:  cpu time      0.3889: real time      0.3894
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3890: real time      0.3895

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4732866E+02  (-0.4732866E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -323.92783663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.79130995
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -143.09646467
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.51814518 eV

  energy without entropy =      -20.51814518  energy(sigma->0) =      -20.51814518


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




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


     EDDAV:  cpu time      0.2913: real time      0.2917
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2913: real time      0.2918

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2449822E+01  (-0.2449822E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -323.92783663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.79130995
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.54628701
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.96796752 eV

  energy without entropy =      -22.96796752  energy(sigma->0) =      -22.96796752


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




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


     EDDAV:  cpu time      0.4900: real time      0.4906
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4901: real time      0.4907

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2290789E-01  (-0.2290789E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -323.92783663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.79130995
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.56919489
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.99087540 eV

  energy without entropy =      -22.99087540  energy(sigma->0) =      -22.99087540


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




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


     EDDAV:  cpu time      0.3892: real time      0.3897
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0981: real time      0.0982
    MIXING:  cpu time      0.0785: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time      0.5658: real time      0.5666

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2673269E-05  (-0.2673266E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.4432831 magnetization 

 Broyden mixing:
  rms(total) = 0.99578E+00    rms(broyden)= 0.99464E+00
  rms(prec ) = 0.13609E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -323.92783663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.79130995
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.56919757
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.99087808 eV

  energy without entropy =      -22.99087808  energy(sigma->0) =      -22.99087808


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




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


    POTLOK:  cpu time      1.6421: real time      1.6435
    SETDIJ:  cpu time      0.1703: real time      0.1704
     EDDAV:  cpu time      0.2947: real time      0.2950
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0856
    MIXING:  cpu time      0.0788: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time      2.2711: real time      2.2736

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3301576E+01  (-0.1301970E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3502011 magnetization 

 Broyden mixing:
  rms(total) = 0.44994E+00    rms(broyden)= 0.44975E+00
  rms(prec ) = 0.53311E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0289
  1.0289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -350.10751215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.30557719
  PAW double counting   =       356.67140901     -358.19212674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.29911325
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.68930231 eV

  energy without entropy =      -19.68930231  energy(sigma->0) =      -19.68930231


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




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


    POTLOK:  cpu time      1.6402: real time      1.6416
    SETDIJ:  cpu time      0.1704: real time      0.1705
     EDDAV:  cpu time      0.3939: real time      0.3951
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0842: real time      0.0843
    MIXING:  cpu time      0.0793: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time      2.3681: real time      2.3709

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2515504E+00  (-0.5161989E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3366409 magnetization 

 Broyden mixing:
  rms(total) = 0.29276E+00    rms(broyden)= 0.29271E+00
  rms(prec ) = 0.33396E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8601
  1.1710  2.5492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -357.91291298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79860693
  PAW double counting   =       477.58981764     -479.19349209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65223499
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43775187 eV

  energy without entropy =      -19.43775187  energy(sigma->0) =      -19.43775187


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




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


    POTLOK:  cpu time      1.6181: real time      1.6197
    SETDIJ:  cpu time      0.1712: real time      0.1713
     EDDAV:  cpu time      0.2934: real time      0.2937
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0838: real time      0.0839
    MIXING:  cpu time      0.0793: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time      2.2458: real time      2.2481

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1286836E+00  (-0.1541281E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3365849 magnetization 

 Broyden mixing:
  rms(total) = 0.52904E-01    rms(broyden)= 0.52894E-01
  rms(prec ) = 0.70425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4276
  2.3563  1.1499  0.7766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -364.68020417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.29436617
  PAW double counting   =       669.74866978     -671.41695057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -103.18741306
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30906823 eV

  energy without entropy =      -19.30906823  energy(sigma->0) =      -19.30906823


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




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


    POTLOK:  cpu time      1.6211: real time      1.6225
    SETDIJ:  cpu time      0.1713: real time      0.1714
     EDDAV:  cpu time      0.4908: real time      0.4920
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0836: real time      0.0837
    MIXING:  cpu time      0.0803: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time      2.4472: real time      2.4501

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2061608E-03  (-0.9423211E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3343024 magnetization 

 Broyden mixing:
  rms(total) = 0.28850E-01    rms(broyden)= 0.28834E-01
  rms(prec ) = 0.47314E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5864
  2.0640  2.0640  1.1088  1.1088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -365.07344779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.30044074
  PAW double counting   =       656.02209051     -657.68978863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.80103285
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30927439 eV

  energy without entropy =      -19.30927439  energy(sigma->0) =      -19.30927439


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




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


    POTLOK:  cpu time      1.6163: real time      1.6177
    SETDIJ:  cpu time      0.1710: real time      0.1712
     EDDAV:  cpu time      0.2924: real time      0.2928
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0828: real time      0.0828
    MIXING:  cpu time      0.0809: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time      2.2435: real time      2.2456

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2740088E-02  (-0.4153316E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3345365 magnetization 

 Broyden mixing:
  rms(total) = 0.12715E-01    rms(broyden)= 0.12714E-01
  rms(prec ) = 0.22616E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7399
  3.2196  2.4048  1.1609  0.9570  0.9570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -366.11926201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.31957001
  PAW double counting   =       632.86496036     -634.52097006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.78877639
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31201448 eV

  energy without entropy =      -19.31201448  energy(sigma->0) =      -19.31201448


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




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


    POTLOK:  cpu time      1.6232: real time      1.6250
    SETDIJ:  cpu time      0.1712: real time      0.1713
     EDDAV:  cpu time      0.2987: real time      0.2990
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0885: real time      0.0885
    MIXING:  cpu time      0.0812: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time      2.2628: real time      2.2652

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8008643E-03  (-0.4198643E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3331877 magnetization 

 Broyden mixing:
  rms(total) = 0.95874E-02    rms(broyden)= 0.95808E-02
  rms(prec ) = 0.15147E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8797
  3.8261  2.5541  1.7116  1.1926  0.9971  0.9971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -366.99110174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.36012979
  PAW double counting   =       635.52692459     -637.18648596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.95474565
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31281535 eV

  energy without entropy =      -19.31281535  energy(sigma->0) =      -19.31281535


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




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


    POTLOK:  cpu time      1.6377: real time      1.6391
    SETDIJ:  cpu time      0.1714: real time      0.1715
     EDDAV:  cpu time      0.2988: real time      0.2991
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0892: real time      0.0893
    MIXING:  cpu time      0.0820: real time      0.0821
    --------------------------------------------
      LOOP:  cpu time      2.2792: real time      2.2812

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7731691E-02  (-0.2311074E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332608 magnetization 

 Broyden mixing:
  rms(total) = 0.35416E-02    rms(broyden)= 0.35402E-02
  rms(prec ) = 0.61438E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9933
  4.4391  3.0488  2.3830  1.1579  0.9854  0.9854  0.9536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.21362148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35526785
  PAW double counting   =       637.61121996     -639.27160648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73427050
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32054704 eV

  energy without entropy =      -19.32054704  energy(sigma->0) =      -19.32054704


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




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


    POTLOK:  cpu time      1.6360: real time      1.6376
    SETDIJ:  cpu time      0.1707: real time      0.1709
     EDDAV:  cpu time      0.4933: real time      0.4943
       DOS:  cpu time      0.0001: real time      0.0002
    CHARGE:  cpu time      0.0885: real time      0.0886
    MIXING:  cpu time      0.0829: real time      0.0830
    --------------------------------------------
      LOOP:  cpu time      2.4716: real time      2.4744

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2473611E-02  (-0.4831132E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332512 magnetization 

 Broyden mixing:
  rms(total) = 0.45341E-02    rms(broyden)= 0.45330E-02
  rms(prec ) = 0.56401E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2022
  5.2597  2.9579  2.9579  2.3551  1.1986  0.9996  0.9996  0.8889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.20765598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35355179
  PAW double counting   =       641.18036662     -642.84167256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.74007413
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32302065 eV

  energy without entropy =      -19.32302065  energy(sigma->0) =      -19.32302065


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




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


    POTLOK:  cpu time      1.6335: real time      1.6353
    SETDIJ:  cpu time      0.1709: real time      0.1711
     EDDAV:  cpu time      0.2977: real time      0.2981
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0897: real time      0.0898
    MIXING:  cpu time      0.0832: real time      0.0833
    --------------------------------------------
      LOOP:  cpu time      2.2752: real time      2.2776

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2178764E-02  (-0.4469429E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3333273 magnetization 

 Broyden mixing:
  rms(total) = 0.19847E-02    rms(broyden)= 0.19845E-02
  rms(prec ) = 0.24674E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2163
  6.3156  3.7577  2.4711  2.0765  1.3117  1.0008  1.0008  0.9156  1.0972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.14944970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34624507
  PAW double counting   =       638.57193656     -640.23161599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79477898
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32519941 eV

  energy without entropy =      -19.32519941  energy(sigma->0) =      -19.32519941


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




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


    POTLOK:  cpu time      1.6301: real time      1.6315
    SETDIJ:  cpu time      0.1710: real time      0.1712
     EDDAV:  cpu time      0.3976: real time      0.3981
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0889: real time      0.0890
    MIXING:  cpu time      0.0839: real time      0.0845
    --------------------------------------------
      LOOP:  cpu time      2.3717: real time      2.3743

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1121026E-03  (-0.3525544E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332380 magnetization 

 Broyden mixing:
  rms(total) = 0.60824E-03    rms(broyden)= 0.60764E-03
  rms(prec ) = 0.11295E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3530
  7.1738  4.0799  3.0192  2.3686  1.4243  1.4243  1.1620  0.9991  0.9991  0.8798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.16036844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34695777
  PAW double counting   =       639.27315385     -640.93343213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.78408618
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32531151 eV

  energy without entropy =      -19.32531151  energy(sigma->0) =      -19.32531151


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




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


    POTLOK:  cpu time      1.6377: real time      1.6391
    SETDIJ:  cpu time      0.1709: real time      0.1711
     EDDAV:  cpu time      0.3862: real time      0.3871
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0858: real time      0.0859
    MIXING:  cpu time      0.0851: real time      0.0852
    --------------------------------------------
      LOOP:  cpu time      2.3658: real time      2.3684

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2997473E-03  (-0.2498035E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332745 magnetization 

 Broyden mixing:
  rms(total) = 0.76558E-03    rms(broyden)= 0.76557E-03
  rms(prec ) = 0.88979E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4236
  7.8337  4.4200  3.1574  2.7072  2.3034  1.1762  0.8743  1.0044  1.0044  1.0892
  1.0892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.14339780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34569508
  PAW double counting   =       638.68200155     -640.34206126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.80031246
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32561126 eV

  energy without entropy =      -19.32561126  energy(sigma->0) =      -19.32561126


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




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


    POTLOK:  cpu time      1.6230: real time      1.6247
    SETDIJ:  cpu time      0.1709: real time      0.1711
     EDDAV:  cpu time      0.2856: real time      0.2859
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0855: real time      0.0856
    MIXING:  cpu time      0.0854: real time      0.0854
    --------------------------------------------
      LOOP:  cpu time      2.2506: real time      2.2529

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7237983E-04  (-0.7350311E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332232 magnetization 

 Broyden mixing:
  rms(total) = 0.39337E-03    rms(broyden)= 0.39317E-03
  rms(prec ) = 0.46648E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5115
  8.4092  4.9086  3.3449  2.5864  2.2607  2.2607  1.2478  1.2478  1.0050  1.0050
  0.9876  0.8747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15734276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34650879
  PAW double counting   =       638.88472121     -640.54506223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.78697227
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32568364 eV

  energy without entropy =      -19.32568364  energy(sigma->0) =      -19.32568364


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




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


    POTLOK:  cpu time      1.6208: real time      1.6222
    SETDIJ:  cpu time      0.1710: real time      0.1712
     EDDAV:  cpu time      0.3820: real time      0.3824
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0857: real time      0.0858
    MIXING:  cpu time      0.0864: real time      0.0866
    --------------------------------------------
      LOOP:  cpu time      2.3460: real time      2.3483

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1835879E-04  (-0.1908561E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332440 magnetization 

 Broyden mixing:
  rms(total) = 0.83439E-04    rms(broyden)= 0.83399E-04
  rms(prec ) = 0.11985E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4004
  8.4639  5.1124  3.4503  2.4393  2.4393  1.8886  1.2461  1.2461  1.1088  1.0038
  1.0038  0.8787  0.9239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15001639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34614640
  PAW double counting   =       638.99530846     -640.65556512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79403897
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32570200 eV

  energy without entropy =      -19.32570200  energy(sigma->0) =      -19.32570200


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




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


    POTLOK:  cpu time      1.6318: real time      1.6332
    SETDIJ:  cpu time      0.1711: real time      0.1712
     EDDAV:  cpu time      0.3862: real time      0.3872
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0853
    MIXING:  cpu time      0.0874: real time      0.0875
    --------------------------------------------
      LOOP:  cpu time      2.3617: real time      2.3644

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2858598E-05  (-0.1249803E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332455 magnetization 

 Broyden mixing:
  rms(total) = 0.92941E-04    rms(broyden)= 0.92927E-04
  rms(prec ) = 0.11000E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5042
  8.5996  5.3829  3.8925  2.8363  2.8363  2.4046  1.5339  1.5339  1.2087  1.0035
  1.0035  0.8808  0.9714  0.9714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15222124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34630464
  PAW double counting   =       639.06250095     -640.72279083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79196199
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32570486 eV

  energy without entropy =      -19.32570486  energy(sigma->0) =      -19.32570486


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




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


    POTLOK:  cpu time      1.6260: real time      1.6279
    SETDIJ:  cpu time      0.1709: real time      0.1710
     EDDAV:  cpu time      0.2836: real time      0.2839
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0852
    MIXING:  cpu time      0.0883: real time      0.0884
    --------------------------------------------
      LOOP:  cpu time      2.2540: real time      2.2565

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3542345E-05  (-0.2713779E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332445 magnetization 

 Broyden mixing:
  rms(total) = 0.38641E-04    rms(broyden)= 0.38640E-04
  rms(prec ) = 0.47075E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4103
  8.6632  5.5142  3.9978  3.0750  2.4360  2.2738  1.5711  1.5711  1.2286  1.0041
  1.0041  1.0702  0.8782  0.9335  0.9335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15150868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34622517
  PAW double counting   =       639.00034908     -640.66062477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79261282
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32570840 eV

  energy without entropy =      -19.32570840  energy(sigma->0) =      -19.32570840


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




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


    POTLOK:  cpu time      1.6260: real time      1.6274
    SETDIJ:  cpu time      0.1710: real time      0.1711
     EDDAV:  cpu time      0.4833: real time      0.4838
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2803: real time      2.2823

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4606950E-06  (-0.1233456E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332445 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15156896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34625021
  PAW double counting   =       639.02830663     -640.68859555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79256480
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32570886 eV

  energy without entropy =      -19.32570886  energy(sigma->0) =      -19.32570886


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.5918       2 -43.5922       3 -43.5922       4 -72.5686
 
 
 
 E-fermi :  -5.3616     XC(G=0):  -0.6471     alpha+bet : -0.1697

 val. band max:       -5.6633941261   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6949208351   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9684732910
 Fermi energy:        -5.3616098955

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2478      2.00000
      2     -11.7427      2.00000
      3     -11.7424      2.00000
      4      -5.6634      2.00000
      5      -0.6949      0.00000
      6       0.8082      0.00000
      7       0.9144      0.00000
      8       0.9222      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.363  -4.078  -0.000  -0.003   0.014
 -4.078  -6.951  -0.000  -0.007   0.029
 -0.000  -0.000  -0.327  -0.000  -0.000
 -0.003  -0.007  -0.000  -0.327  -0.007
  0.014   0.029  -0.000  -0.007  -0.299
 total augmentation occupancy for first ion, spin component:           1
  4.049  -0.793   0.000   0.167  -0.668
 -0.793   0.182   0.000  -0.036   0.129
  0.000   0.000   0.017   0.000  -0.000
  0.167  -0.036   0.000   0.042  -0.020
 -0.668   0.129  -0.000  -0.020   0.112


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


    CHARGE:  cpu time      0.0881: real time      0.0881
    FORLOC:  cpu time      0.1278: real time      0.1279
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1867: real time      0.1867
    FORCOR:  cpu time      1.6609: real time      1.6622
    FORHAR:  cpu time      0.3983: real time      0.3986
    MIXING:  cpu time      0.0887: real time      0.0888
    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     0.23086     0.23086     0.23086
  Ewald      74.15080    74.15164   -29.51177     0.00000    -0.00000     0.00247
  Hartree   128.68700   128.68740   109.77695    -0.00000     0.00000     0.00175
  E(xc)     -31.25355   -31.25356   -31.61045    -0.00000    -0.00000    -0.00000
  Local    -267.60867  -267.60600  -175.35222     0.00000     0.00000    -0.00385
  n-local   -23.83688   -23.83447   -25.65072     0.00000     0.00000     0.00040
  augment     1.20291     1.20286     2.02219    -0.00000    -0.00000     0.00001
  Kinetic   120.42796   120.42876   149.70663    -0.00000    -0.00000    -0.00030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.00044     2.00748    -0.38853    -0.00000     0.00000     0.00047
  in kB       3.20506     3.21634    -0.62249    -0.00000     0.00000     0.00075
  external pressure =        1.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.726E+02 -.134E-06 0.167E+02   0.827E+02 -.401E-15 -.193E+02   -.815E+01 -.242E-07 0.191E+01   0.101E-04 0.109E-06 -.368E-04
   0.363E+02 -.628E+02 0.167E+02   -.414E+02 0.716E+02 -.193E+02   0.407E+01 -.705E+01 0.191E+01   -.547E-05 0.816E-05 -.364E-04
   0.363E+02 0.628E+02 0.167E+02   -.414E+02 -.716E+02 -.193E+02   0.407E+01 0.705E+01 0.191E+01   -.560E-05 -.816E-05 -.365E-04
   -.120E-01 -.116E-05 -.353E+02   0.140E-01 -.257E-13 0.579E+02   0.169E-02 -.487E-06 -.205E+02   -.109E-04 0.142E-05 -.496E-03
 -----------------------------------------------------------------------------------------------
   0.696E-03 -.129E-05 0.148E+02   -.233E-13 0.233E-14 0.711E-14   -.108E-02 -.484E-06 -.148E+02   -.118E-04 0.152E-05 -.606E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         2.016127      0.000000     -0.692645
      4.53013      5.81383      5.00000        -1.009907      1.749116     -0.692988
      4.53013      4.18617      5.00000        -1.009907     -1.749116     -0.692989
      5.00000      5.00000      5.24665         0.003687     -0.000000      2.078622
 -----------------------------------------------------------------------------------
    total drift:                               -0.000396     -0.000000      0.000232


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32570886 eV

  energy  without entropy=      -19.32570886  energy(sigma->0) =      -19.32570886
 


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


    POTLOK:  cpu time      1.8458: real time      1.8473


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


 stress matrix after NEB project (eV)
      2.00044     -0.00000      0.00047
     -0.00000      2.00748      0.00000
      0.00047      0.00000     -0.38853
  FORCES: max atom, RMS     2.078625    1.039313
  FORCE total and by dimension    2.078625    2.078622
  Stress total and by dimension    2.860538    2.007478


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


      MLFF:  cpu time      0.0016: real time      0.0023
    WAVPRE:  cpu time      0.3368: real time      0.3371
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0067: real time      0.0067
     LOOP+:  cpu time     48.2103: real time     48.2600


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




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


    POTLOK:  cpu time      1.6663: real time      1.6676
    SETDIJ:  cpu time      0.1706: real time      0.1707
     EDDAV:  cpu time      0.2928: real time      0.2935
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0863: real time      0.0864
    MIXING:  cpu time      0.0781: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time      2.2941: real time      2.2964

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1094394E-02  (-0.1079522E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332384 magnetization 

 Broyden mixing:
  rms(total) = 0.65475E-02    rms(broyden)= 0.65018E-02
  rms(prec ) = 0.77595E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79195319
  -Hartree energ DENC   =      -367.15092263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34624742
  PAW double counting   =       639.01719688     -640.67747694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79337392
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32461401 eV

  energy without entropy =      -19.32461401  energy(sigma->0) =      -19.32461401


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




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


    POTLOK:  cpu time      1.6445: real time      1.6459
    SETDIJ:  cpu time      0.1707: real time      0.1709
     EDDAV:  cpu time      0.3968: real time      0.3973
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0850: real time      0.0852
    MIXING:  cpu time      0.0788: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      2.3760: real time      2.3782

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6377946E-04  (-0.1591484E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332668 magnetization 

 Broyden mixing:
  rms(total) = 0.47800E-02    rms(broyden)= 0.47748E-02
  rms(prec ) = 0.58599E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0087
  1.0087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79195319
  -Hartree energ DENC   =      -367.14844649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34612641
  PAW double counting   =       638.95666440     -640.61693646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79580083
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32467779 eV

  energy without entropy =      -19.32467779  energy(sigma->0) =      -19.32467779


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




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


    POTLOK:  cpu time      1.6531: real time      1.6545
    SETDIJ:  cpu time      0.1707: real time      0.1708
     EDDAV:  cpu time      0.3958: real time      0.3963
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0854
    MIXING:  cpu time      0.0796: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.3845: real time      2.3867

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.4721599E-04  (-0.8047896E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332546 magnetization 

 Broyden mixing:
  rms(total) = 0.22811E-02    rms(broyden)= 0.22803E-02
  rms(prec ) = 0.27048E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4833
  1.1257  1.8409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79195319
  -Hartree energ DENC   =      -367.15122328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34627049
  PAW double counting   =       638.99220735     -640.65252247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79307784
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32463057 eV

  energy without entropy =      -19.32463057  energy(sigma->0) =      -19.32463057


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




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


    POTLOK:  cpu time      1.6519: real time      1.6533
    SETDIJ:  cpu time      0.1708: real time      0.1709
     EDDAV:  cpu time      0.3949: real time      0.3957
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0859: real time      0.0860
    MIXING:  cpu time      0.0798: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time      2.3834: real time      2.3859

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1490985E-05  (-0.4697047E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332540 magnetization 

 Broyden mixing:
  rms(total) = 0.42265E-03    rms(broyden)= 0.42119E-03
  rms(prec ) = 0.48758E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4814
  2.0805  1.0853  1.2785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79195319
  -Hartree energ DENC   =      -367.15085300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34625187
  PAW double counting   =       639.05884898     -640.71917404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79342105
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32463206 eV

  energy without entropy =      -19.32463206  energy(sigma->0) =      -19.32463206


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




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


    POTLOK:  cpu time      1.6500: real time      1.6516
    SETDIJ:  cpu time      0.1710: real time      0.1711
     EDDAV:  cpu time      0.3945: real time      0.3949
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0848: real time      0.0848
    MIXING:  cpu time      0.0801: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time      2.3804: real time      2.3827

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3479749E-05  (-0.5911469E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332496 magnetization 

 Broyden mixing:
  rms(total) = 0.26148E-03    rms(broyden)= 0.26135E-03
  rms(prec ) = 0.30419E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5231
  2.4315  0.8777  1.3915  1.3915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79195319
  -Hartree energ DENC   =      -367.15156409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34630010
  PAW double counting   =       639.05256750     -640.71289376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79276048
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32463554 eV

  energy without entropy =      -19.32463554  energy(sigma->0) =      -19.32463554


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




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


    POTLOK:  cpu time      1.6497: real time      1.6512
    SETDIJ:  cpu time      0.1709: real time      0.1710
     EDDAV:  cpu time      0.3934: real time      0.3944
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0853: real time      0.0854
    MIXING:  cpu time      0.0809: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time      2.3803: real time      2.3831

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1187978E-05  (-0.8311780E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332486 magnetization 

 Broyden mixing:
  rms(total) = 0.16234E-03    rms(broyden)= 0.16233E-03
  rms(prec ) = 0.21200E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5972
  2.6230  0.9547  1.0387  1.7357  1.6337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79195319
  -Hartree energ DENC   =      -367.15155826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34629270
  PAW double counting   =       639.03712475     -640.69744584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79276526
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32463673 eV

  energy without entropy =      -19.32463673  energy(sigma->0) =      -19.32463673


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




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


    POTLOK:  cpu time      1.6473: real time      1.6486
    SETDIJ:  cpu time      0.1709: real time      0.1713
     EDDAV:  cpu time      0.4992: real time      0.4998
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0895: real time      0.0896
    MIXING:  cpu time      0.0816: real time      0.0816
    --------------------------------------------
      LOOP:  cpu time      2.4885: real time      2.4910

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1983153E-05  (-0.3708343E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332497 magnetization 

 Broyden mixing:
  rms(total) = 0.40585E-04    rms(broyden)= 0.40531E-04
  rms(prec ) = 0.82804E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5667
  2.6349  1.9157  1.4592  1.4592  0.9656  0.9656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79195319
  -Hartree energ DENC   =      -367.15111084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626131
  PAW double counting   =       639.01734633     -640.67765594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79319476
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32463871 eV

  energy without entropy =      -19.32463871  energy(sigma->0) =      -19.32463871


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




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


    POTLOK:  cpu time      1.6410: real time      1.6424
    SETDIJ:  cpu time      0.1708: real time      0.1709
     EDDAV:  cpu time      0.4981: real time      0.4989
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0885: real time      0.0886
    MIXING:  cpu time      0.0821: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time      2.4807: real time      2.4831

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2510331E-05  (-0.1906690E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332501 magnetization 

 Broyden mixing:
  rms(total) = 0.35311E-04    rms(broyden)= 0.35306E-04
  rms(prec ) = 0.48814E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7610
  3.5537  2.5362  1.6900  1.6900  0.9895  0.9895  0.8780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79195319
  -Hartree energ DENC   =      -367.15102218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34625881
  PAW double counting   =       639.02022304     -640.68053353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79328255
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32464122 eV

  energy without entropy =      -19.32464122  energy(sigma->0) =      -19.32464122


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




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


    POTLOK:  cpu time      1.6388: real time      1.6402
    SETDIJ:  cpu time      0.1706: real time      0.1711
     EDDAV:  cpu time      0.3999: real time      0.4003
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0873: real time      0.0874
    MIXING:  cpu time      0.0822: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time      2.3789: real time      2.3813

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1340623E-05  (-0.6175014E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332498 magnetization 

 Broyden mixing:
  rms(total) = 0.13868E-04    rms(broyden)= 0.13863E-04
  rms(prec ) = 0.23139E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9322
  5.0122  2.5609  1.8106  1.8106  1.3235  1.0087  1.0087  0.9223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79195319
  -Hartree energ DENC   =      -367.15109365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626394
  PAW double counting   =       639.02281207     -640.68312473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79321539
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32464256 eV

  energy without entropy =      -19.32464256  energy(sigma->0) =      -19.32464256


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




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


    POTLOK:  cpu time      1.6381: real time      1.6397
    SETDIJ:  cpu time      0.1704: real time      0.1704
     EDDAV:  cpu time      0.3912: real time      0.3916
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1997: real time      2.2018

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9858833E-06  (-0.2943944E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332498 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79195319
  -Hartree energ DENC   =      -367.15111896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626501
  PAW double counting   =       639.02459976     -640.68491340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79319115
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32464355 eV

  energy without entropy =      -19.32464355  energy(sigma->0) =      -19.32464355


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.5246       2 -43.6267       3 -43.6267       4 -72.5687
 
 
 
 E-fermi :  -5.3604     XC(G=0):  -0.6517     alpha+bet : -0.1697

 val. band max:       -5.6634491895   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6923642319   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9710849576
 Fermi energy:        -5.3603997068

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2480      2.00000
      2     -11.7805      2.00000
      3     -11.7046      2.00000
      4      -5.6634      2.00000
      5      -0.6924      0.00000
      6       0.7846      0.00000
      7       0.9168      0.00000
      8       0.9240      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.362  -4.077   0.000  -0.003   0.014
 -4.077  -6.949   0.000  -0.006   0.028
  0.000   0.000  -0.328  -0.000   0.000
 -0.003  -0.006  -0.000  -0.327  -0.007
  0.014   0.028   0.000  -0.007  -0.300
 total augmentation occupancy for first ion, spin component:           1
  4.032  -0.793  -0.000   0.163  -0.658
 -0.793   0.182   0.000  -0.035   0.128
 -0.000   0.000   0.016  -0.000   0.000
  0.163  -0.035  -0.000   0.041  -0.019
 -0.658   0.128   0.000  -0.019   0.109


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


    CHARGE:  cpu time      0.0912: real time      0.0913
    FORLOC:  cpu time      0.1277: real time      0.1281
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1868: real time      0.1869
    FORCOR:  cpu time      1.6431: real time      1.6445
    FORHAR:  cpu time      0.3897: real time      0.3901
    MIXING:  cpu time      0.0820: real time      0.0820
    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     0.23086     0.23086     0.23086
  Ewald      73.37405    74.92887   -29.51100    -0.00000     0.00000     0.11874
  Hartree   128.61911   128.75501   109.77684    -0.00000    -0.00000    -0.02839
  E(xc)     -31.25554   -31.25161   -31.61044     0.00000    -0.00000    -0.00078
  Local    -267.05100  -268.16186  -175.35249     0.00000     0.00000    -0.00402
  n-local   -23.81227   -23.85905   -25.65082    -0.00000    -0.00000    -0.00954
  augment     1.20758     1.19816     2.02221     0.00000    -0.00000    -0.00087
  Kinetic   120.52361   120.33352   149.70684     0.00000     0.00000     0.02709
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.83641     2.17390    -0.38801     0.00000    -0.00000     0.10222
  in kB       2.94225     3.48298    -0.62166     0.00000    -0.00000     0.16377
  external pressure =        1.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.722E+02 -.142E-10 0.165E+02   0.820E+02 -.401E-15 -.190E+02   -.802E+01 -.416E-10 0.187E+01   0.334E-06 -.375E-10 -.765E-05
   0.361E+02 -.631E+02 0.168E+02   -.413E+02 0.721E+02 -.194E+02   0.407E+01 -.713E+01 0.193E+01   -.446E-05 -.214E-04 0.937E-05
   0.361E+02 0.631E+02 0.168E+02   -.413E+02 -.721E+02 -.194E+02   0.407E+01 0.713E+01 0.193E+01   -.446E-05 0.214E-04 0.937E-05
   -.207E+00 -.304E-09 -.353E+02   0.483E+00 -.129E-13 0.579E+02   0.146E+00 0.527E-09 -.205E+02   -.308E-03 0.236E-10 0.870E-05
 -----------------------------------------------------------------------------------------------
   -.255E+00 -.156E-09 0.148E+02   -.933E-14 0.940E-15 0.711E-14   0.254E+00 0.515E-09 -.148E+02   -.317E-03 -.703E-10 0.198E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         1.760228     -0.000000     -0.612826
      4.53013      5.81383      5.00000        -1.090947      1.853045     -0.733939
      4.53013      4.18617      5.00000        -1.090947     -1.853045     -0.733940
      4.99500      5.00000      5.24665         0.421666      0.000000      2.080705
 -----------------------------------------------------------------------------------
    total drift:                               -0.000555      0.000000      0.000181


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32464355 eV

  energy  without entropy=      -19.32464355  energy(sigma->0) =      -19.32464355
 d Force =-0.1063381E-02[-0.211E-02,-0.184E-04]  d Energy =-0.1065312E-02 0.193E-05
 d Force =-0.1243011E-02[-0.242E-02,-0.698E-04]  d Ewald  =-0.1251571E-02 0.856E-05
 


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


    POTLOK:  cpu time      1.8208: real time      1.8229


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


 stress matrix after NEB project (eV)
      1.83641     -0.00000      0.10222
      0.00000      2.17390      0.00000
      0.10222     -0.00000     -0.38801
  FORCES: max atom, RMS     2.123001    1.061501
  FORCE total and by dimension    2.123001    2.080705
  Stress total and by dimension    2.875707    2.173905


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


      MLFF:  cpu time      0.0010: real time      0.0017
    WAVPRE:  cpu time      0.3382: real time      0.3384
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0067: real time      0.0067
     LOOP+:  cpu time     28.6258: real time     28.6559


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




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


    POTLOK:  cpu time      1.6623: real time      1.6636
    SETDIJ:  cpu time      0.1703: real time      0.1704
     EDDAV:  cpu time      0.3009: real time      0.3012
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0900: real time      0.0901
    MIXING:  cpu time      0.0783: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time      2.3018: real time      2.3037

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1105722E-03  (-0.4340770E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3331825 magnetization 

 Broyden mixing:
  rms(total) = 0.13699E-01    rms(broyden)= 0.13608E-01
  rms(prec ) = 0.16558E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.14798228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34611232
  PAW double counting   =       639.02451569     -640.68482845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79618033
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32475314 eV

  energy without entropy =      -19.32475314  energy(sigma->0) =      -19.32475314


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




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


    POTLOK:  cpu time      1.6499: real time      1.6515
    SETDIJ:  cpu time      0.1706: real time      0.1707
     EDDAV:  cpu time      0.3938: real time      0.3946
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0856: real time      0.0857
    MIXING:  cpu time      0.0788: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time      2.3787: real time      2.3814

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1915009E-04  (-0.4802954E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3333121 magnetization 

 Broyden mixing:
  rms(total) = 0.89265E-02    rms(broyden)= 0.89171E-02
  rms(prec ) = 0.10892E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3229
  1.3229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.14016891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34573909
  PAW double counting   =       639.32197472     -640.98221168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.80371542
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32477229 eV

  energy without entropy =      -19.32477229  energy(sigma->0) =      -19.32477229


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




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


    POTLOK:  cpu time      1.6496: real time      1.6514
    SETDIJ:  cpu time      0.1709: real time      0.1710
     EDDAV:  cpu time      0.2959: real time      0.2962
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0858: real time      0.0859
    MIXING:  cpu time      0.0792: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time      2.2814: real time      2.2838

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1551912E-03  (-0.5142828E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332323 magnetization 

 Broyden mixing:
  rms(total) = 0.26684E-02    rms(broyden)= 0.26653E-02
  rms(prec ) = 0.30313E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5080
  1.1288  1.8872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.15661806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34660910
  PAW double counting   =       639.18224397     -640.84265567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.78780635
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32461709 eV

  energy without entropy =      -19.32461709  energy(sigma->0) =      -19.32461709


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




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


    POTLOK:  cpu time      1.6449: real time      1.6463
    SETDIJ:  cpu time      0.1709: real time      0.1711
     EDDAV:  cpu time      0.3927: real time      0.3931
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0864: real time      0.0865
    MIXING:  cpu time      0.0797: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.3747: real time      2.3768

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1648492E-04  (-0.1057978E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332328 magnetization 

 Broyden mixing:
  rms(total) = 0.79106E-03    rms(broyden)= 0.78989E-03
  rms(prec ) = 0.92312E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5310
  2.2505  1.1712  1.1712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.15557862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34653755
  PAW double counting   =       639.06162635     -640.72196606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.78886272
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32463358 eV

  energy without entropy =      -19.32463358  energy(sigma->0) =      -19.32463358


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




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


    POTLOK:  cpu time      1.6446: real time      1.6460
    SETDIJ:  cpu time      0.1710: real time      0.1712
     EDDAV:  cpu time      0.3934: real time      0.3942
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0855: real time      0.0856
    MIXING:  cpu time      0.0804: real time      0.0805
    --------------------------------------------
      LOOP:  cpu time      2.3751: real time      2.3775

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7241062E-05  (-0.3834189E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332538 magnetization 

 Broyden mixing:
  rms(total) = 0.40461E-03    rms(broyden)= 0.40443E-03
  rms(prec ) = 0.52105E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5233
  2.3266  0.9495  1.4085  1.4085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.15032827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34623284
  PAW double counting   =       639.03838212     -640.69867535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79386207
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32464082 eV

  energy without entropy =      -19.32464082  energy(sigma->0) =      -19.32464082


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




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


    POTLOK:  cpu time      1.6410: real time      1.6428
    SETDIJ:  cpu time      0.1710: real time      0.1711
     EDDAV:  cpu time      0.4907: real time      0.4913
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0860: real time      0.0861
    MIXING:  cpu time      0.0812: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time      2.4701: real time      2.4726

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4139616E-05  (-0.6493347E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332499 magnetization 

 Broyden mixing:
  rms(total) = 0.14306E-03    rms(broyden)= 0.14302E-03
  rms(prec ) = 0.24520E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5375
  2.5856  1.5462  1.5462  1.0048  1.0048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.15127162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34628525
  PAW double counting   =       639.02854340     -640.68885275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79295916
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32464496 eV

  energy without entropy =      -19.32464496  energy(sigma->0) =      -19.32464496


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




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


    POTLOK:  cpu time      1.6387: real time      1.6405
    SETDIJ:  cpu time      0.1708: real time      0.1709
     EDDAV:  cpu time      0.4963: real time      0.4971
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0889: real time      0.0890
    MIXING:  cpu time      0.0814: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time      2.4761: real time      2.4790

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4330770E-05  (-0.2747783E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332488 magnetization 

 Broyden mixing:
  rms(total) = 0.48402E-04    rms(broyden)= 0.48383E-04
  rms(prec ) = 0.14783E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5585
  2.6650  1.9601  1.3828  1.3828  0.9801  0.9801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.15144409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34629548
  PAW double counting   =       639.02537093     -640.68568434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79279718
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32464929 eV

  energy without entropy =      -19.32464929  energy(sigma->0) =      -19.32464929


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




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


    POTLOK:  cpu time      1.6268: real time      1.6283
    SETDIJ:  cpu time      0.1713: real time      0.1716
     EDDAV:  cpu time      0.4948: real time      0.4954
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0887: real time      0.0888
    MIXING:  cpu time      0.0819: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time      2.4636: real time      2.4661

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7701764E-05  (-0.5553020E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332523 magnetization 

 Broyden mixing:
  rms(total) = 0.44028E-04    rms(broyden)= 0.44020E-04
  rms(prec ) = 0.84759E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6609
  3.1373  2.5215  1.5419  1.5419  0.9889  0.9889  0.9060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.15053628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34624228
  PAW double counting   =       639.01782510     -640.67812708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79367093
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32465699 eV

  energy without entropy =      -19.32465699  energy(sigma->0) =      -19.32465699


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




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


    POTLOK:  cpu time      1.6145: real time      1.6159
    SETDIJ:  cpu time      0.1705: real time      0.1706
     EDDAV:  cpu time      0.4898: real time      0.4907
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0860: real time      0.0861
    MIXING:  cpu time      0.0827: real time      0.0828
    --------------------------------------------
      LOOP:  cpu time      2.4437: real time      2.4462

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3108781E-05  (-0.1563870E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332493 magnetization 

 Broyden mixing:
  rms(total) = 0.19425E-04    rms(broyden)= 0.19408E-04
  rms(prec ) = 0.43977E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8707
  4.8667  2.5601  1.7276  1.4178  1.4178  1.0023  1.0023  0.9707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.15108849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34627089
  PAW double counting   =       639.01779151     -640.67809938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79314454
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32466010 eV

  energy without entropy =      -19.32466010  energy(sigma->0) =      -19.32466010


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




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


    POTLOK:  cpu time      1.6144: real time      1.6158
    SETDIJ:  cpu time      0.1710: real time      0.1714
     EDDAV:  cpu time      0.3921: real time      0.3926
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0862: real time      0.0863
    MIXING:  cpu time      0.0831: real time      0.0832
    --------------------------------------------
      LOOP:  cpu time      2.3470: real time      2.3495

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2462179E-05  (-0.1054838E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332490 magnetization 

 Broyden mixing:
  rms(total) = 0.16292E-04    rms(broyden)= 0.16284E-04
  rms(prec ) = 0.28601E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0608
  6.2672  2.7897  2.4458  1.5407  1.5407  1.0093  1.0093  1.0025  0.9416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.15110112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34627013
  PAW double counting   =       639.01974893     -640.68005769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79313273
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32466256 eV

  energy without entropy =      -19.32466256  energy(sigma->0) =      -19.32466256


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




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


    POTLOK:  cpu time      1.6216: real time      1.6235
    SETDIJ:  cpu time      0.1710: real time      0.1711
     EDDAV:  cpu time      0.3933: real time      0.3937
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0868: real time      0.0869
    MIXING:  cpu time      0.0837: real time      0.0837
    --------------------------------------------
      LOOP:  cpu time      2.3564: real time      2.3590

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1488040E-05  (-0.5619437E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332493 magnetization 

 Broyden mixing:
  rms(total) = 0.78495E-05    rms(broyden)= 0.78471E-05
  rms(prec ) = 0.12597E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2797
  7.2934  3.3956  2.5649  2.5433  1.5684  1.4621  0.9354  1.0000  1.0167  1.0167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.15100253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626403
  PAW double counting   =       639.02245989     -640.68276916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79322619
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32466405 eV

  energy without entropy =      -19.32466405  energy(sigma->0) =      -19.32466405


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




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


    POTLOK:  cpu time      1.6481: real time      1.6497
    SETDIJ:  cpu time      0.1709: real time      0.1710
     EDDAV:  cpu time      0.3817: real time      0.3826
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2007: real time      2.2033

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6597813E-06  (-0.2011888E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332493 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.15099006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626347
  PAW double counting   =       639.02163756     -640.68194710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79323849
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32466471 eV

  energy without entropy =      -19.32466471  energy(sigma->0) =      -19.32466471


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.6614       2 -43.5583       3 -43.5583       4 -72.5687
 
 
 
 E-fermi :  -5.3620     XC(G=0):  -0.6554     alpha+bet : -0.1697

 val. band max:       -5.6634496389   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6937887128   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9696609261
 Fermi energy:        -5.3619843006

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2480      2.00000
      2     -11.7801      2.00000
      3     -11.7050      2.00000
      4      -5.6634      2.00000
      5      -0.6938      0.00000
      6       0.7819      0.00000
      7       0.9138      0.00000
      8       0.9218      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
 -2.364  -4.079   0.000  -0.003   0.014
 -4.079  -6.953   0.000  -0.007   0.029
  0.000   0.000  -0.327  -0.000   0.000
 -0.003  -0.007  -0.000  -0.326  -0.007
  0.014   0.029   0.000  -0.007  -0.298
 total augmentation occupancy for first ion, spin component:           1
  4.064  -0.793  -0.000   0.170  -0.678
 -0.793   0.182   0.000  -0.037   0.130
 -0.000   0.000   0.017  -0.000   0.000
  0.170  -0.037  -0.000   0.043  -0.021
 -0.678   0.130   0.000  -0.021   0.115


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


    CHARGE:  cpu time      0.0885: real time      0.0885
    FORLOC:  cpu time      0.1276: real time      0.1277
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1867: real time      0.1868
    FORCOR:  cpu time      1.6613: real time      1.6630
    FORHAR:  cpu time      0.3988: real time      0.3992
    MIXING:  cpu time      0.0842: real time      0.0843
    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     0.23086     0.23086     0.23086
  Ewald      74.92704    73.37580   -29.51103     0.00000     0.00000    -0.11887
  Hartree   128.75485   128.61925   109.77682    -0.00000    -0.00000     0.03170
  E(xc)     -31.25161   -31.25554   -31.61044    -0.00000     0.00000     0.00077
  Local    -268.16343  -267.04906  -175.35242    -0.00000    -0.00000    -0.00118
  n-local   -23.86129   -23.80999   -25.65090    -0.00000    -0.00000     0.01051
  augment     1.19817     1.20754     2.02221     0.00000    -0.00000     0.00095
  Kinetic   120.33293   120.52443   149.70691     0.00000     0.00000    -0.02746
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.16752     1.84329    -0.38799     0.00000    -0.00000    -0.10357
  in kB       3.47275     2.95328    -0.62164     0.00000    -0.00000    -0.16593
  external pressure =        1.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.729E+02 0.363E-11 0.169E+02   0.834E+02 -.403E-15 -.196E+02   -.828E+01 0.687E-12 0.195E+01   -.130E-05 -.374E-11 -.283E-05
   0.365E+02 -.625E+02 0.166E+02   -.415E+02 0.712E+02 -.191E+02   0.408E+01 -.698E+01 0.189E+01   0.484E-05 -.691E-05 -.992E-06
   0.365E+02 0.625E+02 0.166E+02   -.415E+02 -.712E+02 -.191E+02   0.408E+01 0.698E+01 0.189E+01   0.484E-05 0.691E-05 -.992E-06
   0.194E+00 0.254E-10 -.353E+02   -.476E+00 -.128E-13 0.579E+02   -.142E+00 0.192E-09 -.205E+02   -.728E-04 -.339E-10 -.365E-04
 -----------------------------------------------------------------------------------------------
   0.259E+00 0.310E-10 0.148E+02   0.666E-15 0.972E-15 -.711E-14   -.260E+00 0.187E-09 -.148E+02   -.644E-04 -.387E-10 -.413E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         2.280282     -0.000000     -0.775461
      4.53013      5.81383      5.00000        -0.928404      1.646690     -0.652621
      4.53013      4.18617      5.00000        -0.928404     -1.646690     -0.652621
      5.00500      5.00000      5.24665        -0.423473      0.000000      2.080703
 -----------------------------------------------------------------------------------
    total drift:                               -0.000165      0.000000      0.000189


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32466471 eV

  energy  without entropy=      -19.32466471  energy(sigma->0) =      -19.32466471
 d Force =-0.9036578E-05[-0.423E-02, 0.422E-02]  d Energy = 0.2116210E-04-0.302E-04
 d Force = 0.3672345E-04[-0.476E-02, 0.483E-02]  d Ewald  = 0.1052760E-03-0.686E-04
 


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


    POTLOK:  cpu time      1.8446: real time      1.8465


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


 stress matrix after NEB project (eV)
      2.16752      0.00000     -0.10357
      0.00000      1.84329      0.00000
     -0.10357     -0.00000     -0.38799
  FORCES: max atom, RMS     2.123359    1.061680
  FORCE total and by dimension    2.123359    2.080703
  Stress total and by dimension    2.875388    2.167521


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


      MLFF:  cpu time      0.0016: real time      0.0023
    WAVPRE:  cpu time      0.3369: real time      0.3371
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0067: real time      0.0067
     LOOP+:  cpu time     33.4097: real time     33.4454


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




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


    POTLOK:  cpu time      1.6644: real time      1.6657
    SETDIJ:  cpu time      0.1702: real time      0.1708
     EDDAV:  cpu time      0.2912: real time      0.2915
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0861: real time      0.0862
    MIXING:  cpu time      0.0782: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time      2.2902: real time      2.2926

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5009875E-04  (-0.2172980E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3333095 magnetization 

 Broyden mixing:
  rms(total) = 0.98196E-02    rms(broyden)= 0.97558E-02
  rms(prec ) = 0.11914E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.14952927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34618834
  PAW double counting   =       639.02164656     -640.68195562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79472672
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32471415 eV

  energy without entropy =      -19.32471415  energy(sigma->0) =      -19.32471415


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




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


    POTLOK:  cpu time      1.6460: real time      1.6478
    SETDIJ:  cpu time      0.1706: real time      0.1707
     EDDAV:  cpu time      0.3943: real time      0.3947
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0882: real time      0.0883
    MIXING:  cpu time      0.0789: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.3780: real time      2.3806

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1386737E-04  (-0.2315272E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332565 magnetization 

 Broyden mixing:
  rms(total) = 0.62423E-02    rms(broyden)= 0.62353E-02
  rms(prec ) = 0.76023E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3686
  1.3686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15175727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34639321
  PAW double counting   =       639.12416297     -640.78454775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79261399
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32470028 eV

  energy without entropy =      -19.32470028  energy(sigma->0) =      -19.32470028


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




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


    POTLOK:  cpu time      1.6516: real time      1.6530
    SETDIJ:  cpu time      0.1709: real time      0.1710
     EDDAV:  cpu time      0.3940: real time      0.3952
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0880: real time      0.0881
    MIXING:  cpu time      0.0795: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time      2.3841: real time      2.3869

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7456505E-04  (-0.2742226E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332396 magnetization 

 Broyden mixing:
  rms(total) = 0.17268E-02    rms(broyden)= 0.17239E-02
  rms(prec ) = 0.19403E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5072
  1.1391  1.8753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15249456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34638126
  PAW double counting   =       639.06984801     -640.73020056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79182242
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32462572 eV

  energy without entropy =      -19.32462572  energy(sigma->0) =      -19.32462572


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




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


    POTLOK:  cpu time      1.6491: real time      1.6505
    SETDIJ:  cpu time      0.1711: real time      0.1717
     EDDAV:  cpu time      0.3934: real time      0.3938
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0850: real time      0.0851
    MIXING:  cpu time      0.0797: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time      2.3784: real time      2.3810

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1002543E-04  (-0.4231899E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332452 magnetization 

 Broyden mixing:
  rms(total) = 0.57720E-03    rms(broyden)= 0.57683E-03
  rms(prec ) = 0.66250E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4850
  2.2036  1.1256  1.1256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15248861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34635466
  PAW double counting   =       639.01245966     -640.67277348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79185052
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32463574 eV

  energy without entropy =      -19.32463574  energy(sigma->0) =      -19.32463574


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




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


    POTLOK:  cpu time      1.6307: real time      1.6323
    SETDIJ:  cpu time      0.1717: real time      0.1719
     EDDAV:  cpu time      0.3919: real time      0.3924
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0871: real time      0.0872
    MIXING:  cpu time      0.0803: real time      0.0803
    --------------------------------------------
      LOOP:  cpu time      2.3619: real time      2.3642

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4626171E-05  (-0.1082236E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332514 magnetization 

 Broyden mixing:
  rms(total) = 0.29222E-03    rms(broyden)= 0.29216E-03
  rms(prec ) = 0.37692E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5776
  2.5479  0.8974  1.4326  1.4326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15067755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34624868
  PAW double counting   =       639.02264593     -640.68294811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79357187
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32464037 eV

  energy without entropy =      -19.32464037  energy(sigma->0) =      -19.32464037


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




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


    POTLOK:  cpu time      1.6326: real time      1.6342
    SETDIJ:  cpu time      0.1720: real time      0.1721
     EDDAV:  cpu time      0.4915: real time      0.4926
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0865: real time      0.0866
    MIXING:  cpu time      0.0809: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time      2.4635: real time      2.4665

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2712710E-05  (-0.3492799E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332505 magnetization 

 Broyden mixing:
  rms(total) = 0.72834E-04    rms(broyden)= 0.72784E-04
  rms(prec ) = 0.14768E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5375
  2.5880  1.8174  1.2161  0.9384  1.1278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15102835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626684
  PAW double counting   =       639.02679642     -640.68710751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79323303
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32464308 eV

  energy without entropy =      -19.32464308  energy(sigma->0) =      -19.32464308


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




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


    POTLOK:  cpu time      1.6331: real time      1.6348
    SETDIJ:  cpu time      0.1720: real time      0.1722
     EDDAV:  cpu time      0.4965: real time      0.4971
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0869: real time      0.0870
    MIXING:  cpu time      0.0814: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time      2.4699: real time      2.4725

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2348966E-05  (-0.1504930E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332492 magnetization 

 Broyden mixing:
  rms(total) = 0.35987E-04    rms(broyden)= 0.35968E-04
  rms(prec ) = 0.10359E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6207
  2.7080  2.1470  1.5744  1.3758  0.9594  0.9594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15128856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34628056
  PAW double counting   =       639.02700221     -640.68731647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79298572
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32464543 eV

  energy without entropy =      -19.32464543  energy(sigma->0) =      -19.32464543


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




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


    POTLOK:  cpu time      1.6279: real time      1.6294
    SETDIJ:  cpu time      0.1720: real time      0.1722
     EDDAV:  cpu time      0.4963: real time      0.4974
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0863: real time      0.0864
    MIXING:  cpu time      0.0820: real time      0.0821
    --------------------------------------------
      LOOP:  cpu time      2.4648: real time      2.4675

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4719595E-05  (-0.4209288E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332503 magnetization 

 Broyden mixing:
  rms(total) = 0.24596E-04    rms(broyden)= 0.24576E-04
  rms(prec ) = 0.45362E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7229
  3.6940  2.5375  1.6136  1.4574  0.9661  0.9661  0.8254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15095986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34625937
  PAW double counting   =       639.01902835     -640.67933635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79330422
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32465015 eV

  energy without entropy =      -19.32465015  energy(sigma->0) =      -19.32465015


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




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


    POTLOK:  cpu time      1.6295: real time      1.6309
    SETDIJ:  cpu time      0.1721: real time      0.1727
     EDDAV:  cpu time      0.3966: real time      0.3970
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0867: real time      0.0868
    MIXING:  cpu time      0.0824: real time      0.0825
    --------------------------------------------
      LOOP:  cpu time      2.3674: real time      2.3701

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1167566E-05  (-0.3320668E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332498 magnetization 

 Broyden mixing:
  rms(total) = 0.13855E-04    rms(broyden)= 0.13854E-04
  rms(prec ) = 0.30355E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9491
  5.0591  2.5955  1.8903  1.8124  1.3330  0.9502  0.9502  1.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15101382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626180
  PAW double counting   =       639.01951443     -640.67982365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79325263
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32465132 eV

  energy without entropy =      -19.32465132  energy(sigma->0) =      -19.32465132


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




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


    POTLOK:  cpu time      1.6323: real time      1.6337
    SETDIJ:  cpu time      0.1713: real time      0.1714
     EDDAV:  cpu time      0.3964: real time      0.3968
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0858: real time      0.0864
    MIXING:  cpu time      0.0831: real time      0.0832
    --------------------------------------------
      LOOP:  cpu time      2.3690: real time      2.3716

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1763136E-05  (-0.7573352E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332492 magnetization 

 Broyden mixing:
  rms(total) = 0.64005E-05    rms(broyden)= 0.63983E-05
  rms(prec ) = 0.13766E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0399
  6.0997  2.7720  2.4913  1.6331  1.3946  1.0443  1.0443  0.9397  0.9397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15109660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626615
  PAW double counting   =       639.02271106     -640.68302271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79317352
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32465308 eV

  energy without entropy =      -19.32465308  energy(sigma->0) =      -19.32465308


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




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


    POTLOK:  cpu time      1.6191: real time      1.6205
    SETDIJ:  cpu time      0.1713: real time      0.1715
     EDDAV:  cpu time      0.3881: real time      0.3892
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1786: real time      2.1812

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5795316E-06  (-0.1243835E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332492 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15099986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626090
  PAW double counting   =       639.02331701     -640.68362799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79326627
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32465366 eV

  energy without entropy =      -19.32465366  energy(sigma->0) =      -19.32465366


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.5918       2 -43.5339       3 -43.6523       4 -72.5688
 
 
 
 E-fermi :  -5.3609     XC(G=0):  -0.6539     alpha+bet : -0.1697

 val. band max:       -5.6634547742   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6931806437   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9702741305
 Fermi energy:        -5.3609002847

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2480      2.00000
      2     -11.7803      2.00000
      3     -11.7048      2.00000
      4      -5.6635      2.00000
      5      -0.6932      0.00000
      6       0.7827      0.00000
      7       0.9156      0.00000
      8       0.9233      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.363  -4.078   0.000  -0.003   0.014
 -4.078  -6.951   0.000  -0.007   0.029
  0.000   0.000  -0.327  -0.000   0.000
 -0.003  -0.007  -0.000  -0.327  -0.007
  0.014   0.029   0.000  -0.007  -0.299
 total augmentation occupancy for first ion, spin component:           1
  4.049  -0.793  -0.004   0.167  -0.668
 -0.793   0.182   0.001  -0.036   0.129
 -0.004   0.001   0.017  -0.000   0.001
  0.167  -0.036  -0.000   0.042  -0.020
 -0.668   0.129   0.001  -0.020   0.112


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


    CHARGE:  cpu time      0.0910: real time      0.0911
    FORLOC:  cpu time      0.1276: real time      0.1278
    FORNL :  cpu time      0.0135: real time      0.0135
    STRESS:  cpu time      0.1867: real time      0.1869
    FORCOR:  cpu time      1.6434: real time      1.6450
    FORHAR:  cpu time      0.3897: real time      0.3901
    MIXING:  cpu time      0.0836: real time      0.0837
    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     0.23086     0.23086     0.23086
  Ewald      74.15149    74.15139   -29.51102     0.77647     0.11881     0.00500
  Hartree   128.68677   128.68740   109.77685     0.06971    -0.03006     0.00184
  E(xc)     -31.25356   -31.25358   -31.61044     0.00197    -0.00078    -0.00000
  Local    -267.60817  -267.60456  -175.35247    -0.55816    -0.00137    -0.00510
  n-local   -23.83693   -23.83438   -25.65087    -0.02455    -0.00953     0.00031
  augment     1.20291     1.20282     2.02221    -0.00468    -0.00137    -0.00003
  Kinetic   120.42819   120.42911   149.70692    -0.09538     0.02729    -0.00041
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.00156     2.00905    -0.38795     0.16537     0.10299     0.00162
  in kB       3.20686     3.21886    -0.62157     0.26496     0.16501     0.00259
  external pressure =        1.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.726E+02 -.361E+00 0.167E+02   0.827E+02 0.391E+00 -.193E+02   -.815E+01 -.518E-01 0.191E+01   0.316E-05 -.266E-05 0.513E-06
   0.360E+02 -.627E+02 0.165E+02   -.409E+02 0.712E+02 -.190E+02   0.400E+01 -.697E+01 0.187E+01   -.414E-05 0.431E-05 -.384E-06
   0.366E+02 0.630E+02 0.168E+02   -.419E+02 -.721E+02 -.195E+02   0.415E+01 0.714E+01 0.195E+01   0.315E-05 -.167E-05 0.279E-05
   -.173E-01 -.201E+00 -.353E+02   0.242E-01 0.480E+00 0.579E+02   0.137E-02 0.144E+00 -.205E+02   -.432E-04 -.103E-03 0.306E-04
 -----------------------------------------------------------------------------------------------
   -.812E-03 -.257E+00 0.148E+02   0.199E-13 -.122E-14 0.000E+00   0.473E-03 0.257E+00 -.148E+02   -.410E-04 -.103E-03 0.336E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         2.015437     -0.021744     -0.692526
      4.53013      5.81383      5.00000        -0.908670      1.550849     -0.623640
      4.53013      4.18617      5.00000        -1.115074     -1.951884     -0.764526
      5.00000      4.99500      5.24665         0.008306      0.422779      2.080692
 -----------------------------------------------------------------------------------
    total drift:                               -0.000380     -0.000190      0.000176


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32465366 eV

  energy  without entropy=      -19.32465366  energy(sigma->0) =      -19.32465366
 d Force =-0.1903037E-04[-0.216E-02, 0.212E-02]  d Energy =-0.1105035E-04-0.798E-05
 d Force =-0.6977567E-04[-0.252E-02, 0.238E-02]  d Ewald  =-0.5263766E-04-0.171E-04
 


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


    POTLOK:  cpu time      1.8317: real time      1.8331


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


 stress matrix after NEB project (eV)
      2.00156      0.16537      0.00162
      0.16537      2.00905      0.10299
      0.00162      0.10299     -0.38795
  FORCES: max atom, RMS     2.123226    1.061613
  FORCE total and by dimension    2.123226    2.080692
  Stress total and by dimension    2.875582    2.009052


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


      MLFF:  cpu time      0.0017: real time      0.0025
    WAVPRE:  cpu time      0.3365: real time      0.3372
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0067: real time      0.0067
     LOOP+:  cpu time     30.9922: real time     31.0270


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




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


    POTLOK:  cpu time      1.6634: real time      1.6647
    SETDIJ:  cpu time      0.1706: real time      0.1707
     EDDAV:  cpu time      0.2925: real time      0.2933
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0880: real time      0.0881
    MIXING:  cpu time      0.0783: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time      2.2928: real time      2.2952

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9647904E-04  (-0.4341013E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3331856 magnetization 

 Broyden mixing:
  rms(total) = 0.13734E-01    rms(broyden)= 0.13642E-01
  rms(prec ) = 0.16590E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.14805151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34611439
  PAW double counting   =       639.02325298     -640.68356412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79616386
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32474956 eV

  energy without entropy =      -19.32474956  energy(sigma->0) =      -19.32474956


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




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


    POTLOK:  cpu time      1.6447: real time      1.6466
    SETDIJ:  cpu time      0.1705: real time      0.1706
     EDDAV:  cpu time      0.4940: real time      0.4946
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0844: real time      0.0845
    MIXING:  cpu time      0.0787: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time      2.4725: real time      2.4751

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2277986E-04  (-0.4735080E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3333115 magnetization 

 Broyden mixing:
  rms(total) = 0.88984E-02    rms(broyden)= 0.88892E-02
  rms(prec ) = 0.10877E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3411
  1.3411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.14093463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34579478
  PAW double counting   =       639.06202132     -640.72223912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.80307724
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32477234 eV

  energy without entropy =      -19.32477234  energy(sigma->0) =      -19.32477234


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




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


    POTLOK:  cpu time      1.6500: real time      1.6519
    SETDIJ:  cpu time      0.1709: real time      0.1710
     EDDAV:  cpu time      0.3945: real time      0.3953
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0844: real time      0.0845
    MIXING:  cpu time      0.0793: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time      2.3792: real time      2.3821

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1645996E-03  (-0.5514135E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332221 magnetization 

 Broyden mixing:
  rms(total) = 0.25609E-02    rms(broyden)= 0.25579E-02
  rms(prec ) = 0.28923E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4944
  1.1297  1.8591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15706119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34662452
  PAW double counting   =       639.05704275     -640.71744533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.78743104
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32460774 eV

  energy without entropy =      -19.32460774  energy(sigma->0) =      -19.32460774


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




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


    POTLOK:  cpu time      1.6492: real time      1.6506
    SETDIJ:  cpu time      0.1714: real time      0.1719
     EDDAV:  cpu time      0.2950: real time      0.2953
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0857: real time      0.0858
    MIXING:  cpu time      0.0796: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.2810: real time      2.2833

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1410755E-04  (-0.7766646E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332438 magnetization 

 Broyden mixing:
  rms(total) = 0.77964E-03    rms(broyden)= 0.77908E-03
  rms(prec ) = 0.90307E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4829
  2.2179  1.1153  1.1153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15323147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34640577
  PAW double counting   =       639.01871546     -640.67903166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79114250
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32462185 eV

  energy without entropy =      -19.32462185  energy(sigma->0) =      -19.32462185


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




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


    POTLOK:  cpu time      1.6467: real time      1.6486
    SETDIJ:  cpu time      0.1714: real time      0.1715
     EDDAV:  cpu time      0.3939: real time      0.3943
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0845: real time      0.0846
    MIXING:  cpu time      0.0803: real time      0.0803
    --------------------------------------------
      LOOP:  cpu time      2.3768: real time      2.3795

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7813045E-05  (-0.3311713E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332503 magnetization 

 Broyden mixing:
  rms(total) = 0.42249E-03    rms(broyden)= 0.42239E-03
  rms(prec ) = 0.54150E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5639
  2.4402  0.9431  1.4361  1.4361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15138354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34629474
  PAW double counting   =       639.02268756     -640.68299650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79289447
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32462966 eV

  energy without entropy =      -19.32462966  energy(sigma->0) =      -19.32462966


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




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


    POTLOK:  cpu time      1.6450: real time      1.6466
    SETDIJ:  cpu time      0.1712: real time      0.1714
     EDDAV:  cpu time      0.4936: real time      0.4943
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0843: real time      0.0844
    MIXING:  cpu time      0.0810: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time      2.4752: real time      2.4778

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5531785E-05  (-0.8597129E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332482 magnetization 

 Broyden mixing:
  rms(total) = 0.10218E-03    rms(broyden)= 0.10213E-03
  rms(prec ) = 0.20550E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5257
  2.5977  1.7227  1.3570  0.9756  0.9756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15169161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34630659
  PAW double counting   =       639.02556855     -640.68588704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79259424
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32463519 eV

  energy without entropy =      -19.32463519  energy(sigma->0) =      -19.32463519


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




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


    POTLOK:  cpu time      1.6481: real time      1.6500
    SETDIJ:  cpu time      0.1711: real time      0.1712
     EDDAV:  cpu time      0.4971: real time      0.4977
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0847: real time      0.0848
    MIXING:  cpu time      0.0812: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time      2.4823: real time      2.4850

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3875570E-05  (-0.2366744E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332493 magnetization 

 Broyden mixing:
  rms(total) = 0.48342E-04    rms(broyden)= 0.48336E-04
  rms(prec ) = 0.14232E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6484
  2.7231  2.2417  1.4986  1.4986  0.9640  0.9640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15139292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34628871
  PAW double counting   =       639.02482937     -640.68514395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79288283
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32463907 eV

  energy without entropy =      -19.32463907  energy(sigma->0) =      -19.32463907


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




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


    POTLOK:  cpu time      1.6415: real time      1.6432
    SETDIJ:  cpu time      0.1711: real time      0.1712
     EDDAV:  cpu time      0.4977: real time      0.4989
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0849
    MIXING:  cpu time      0.0818: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time      2.4771: real time      2.4802

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8635652E-05  (-0.8556295E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332520 magnetization 

 Broyden mixing:
  rms(total) = 0.35717E-04    rms(broyden)= 0.35707E-04
  rms(prec ) = 0.68325E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7362
  3.5525  2.5532  1.5225  1.5225  0.9351  1.0336  1.0336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15063438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34624344
  PAW double counting   =       639.02191160     -640.68221505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79361586
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32464770 eV

  energy without entropy =      -19.32464770  energy(sigma->0) =      -19.32464770


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




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


    POTLOK:  cpu time      1.6437: real time      1.6455
    SETDIJ:  cpu time      0.1710: real time      0.1711
     EDDAV:  cpu time      0.4986: real time      0.4991
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0846: real time      0.0847
    MIXING:  cpu time      0.0822: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time      2.4803: real time      2.4828

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2487349E-05  (-0.1238602E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332489 magnetization 

 Broyden mixing:
  rms(total) = 0.18557E-04    rms(broyden)= 0.18545E-04
  rms(prec ) = 0.39352E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9013
  4.9269  2.5419  1.9310  1.4419  1.4419  0.9558  0.9856  0.9856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15123334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34627476
  PAW double counting   =       639.02174936     -640.68206016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79304335
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32465019 eV

  energy without entropy =      -19.32465019  energy(sigma->0) =      -19.32465019


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




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


    POTLOK:  cpu time      1.6410: real time      1.6427
    SETDIJ:  cpu time      0.1708: real time      0.1709
     EDDAV:  cpu time      0.2999: real time      0.3008
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0843: real time      0.0844
    MIXING:  cpu time      0.0833: real time      0.0834
    --------------------------------------------
      LOOP:  cpu time      2.2794: real time      2.2822

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2052165E-05  (-0.8603326E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332491 magnetization 

 Broyden mixing:
  rms(total) = 0.17360E-04    rms(broyden)= 0.17355E-04
  rms(prec ) = 0.28257E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0453
  6.0793  2.8022  2.4665  1.6924  1.3384  0.9599  1.0108  1.0291  1.0291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15115278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626937
  PAW double counting   =       639.02211709     -640.68242860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79311988
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32465224 eV

  energy without entropy =      -19.32465224  energy(sigma->0) =      -19.32465224


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




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


    POTLOK:  cpu time      1.6310: real time      1.6324
    SETDIJ:  cpu time      0.1714: real time      0.1715
     EDDAV:  cpu time      0.2967: real time      0.2974
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0844: real time      0.0845
    MIXING:  cpu time      0.0835: real time      0.0836
    --------------------------------------------
      LOOP:  cpu time      2.2670: real time      2.2694

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1088841E-05  (-0.3774431E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332496 magnetization 

 Broyden mixing:
  rms(total) = 0.89488E-05    rms(broyden)= 0.89456E-05
  rms(prec ) = 0.13450E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0794
  6.5195  2.7602  2.1981  2.1981  1.8486  1.1476  1.1476  0.9564  1.0091  1.0091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15101164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626134
  PAW double counting   =       639.02278124     -640.68309260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79325423
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32465333 eV

  energy without entropy =      -19.32465333  energy(sigma->0) =      -19.32465333


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




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


    POTLOK:  cpu time      1.6421: real time      1.6441
    SETDIJ:  cpu time      0.1710: real time      0.1711
     EDDAV:  cpu time      0.2829: real time      0.2832
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.0961: real time      2.0985

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5592860E-06  (-0.1264173E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332496 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15099493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626070
  PAW double counting   =       639.02300478     -640.68331586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79327114
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32465389 eV

  energy without entropy =      -19.32465389  energy(sigma->0) =      -19.32465389


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.5918       2 -43.6523       3 -43.5339       4 -72.5688
 
 
 
 E-fermi :  -5.3613     XC(G=0):  -0.6547     alpha+bet : -0.1697

 val. band max:       -5.6634553971   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6935324642   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9699229329
 Fermi energy:        -5.3612642321

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2480      2.00000
      2     -11.7803      2.00000
      3     -11.7048      2.00000
      4      -5.6635      2.00000
      5      -0.6935      0.00000
      6       0.7827      0.00000
      7       0.9142      0.00000
      8       0.9228      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.363  -4.078  -0.000  -0.003   0.014
 -4.078  -6.951  -0.000  -0.007   0.029
 -0.000  -0.000  -0.327   0.000  -0.000
 -0.003  -0.007   0.000  -0.327  -0.007
  0.014   0.029  -0.000  -0.007  -0.299
 total augmentation occupancy for first ion, spin component:           1
  4.049  -0.793   0.004   0.167  -0.668
 -0.793   0.182  -0.001  -0.036   0.129
  0.004  -0.001   0.017   0.000  -0.001
  0.167  -0.036   0.000   0.042  -0.020
 -0.668   0.129  -0.001  -0.020   0.112


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


    CHARGE:  cpu time      0.0899: real time      0.0899
    FORLOC:  cpu time      0.1279: real time      0.1280
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1866: real time      0.1867
    FORCOR:  cpu time      1.6596: real time      1.6608
    FORHAR:  cpu time      0.3997: real time      0.4001
    MIXING:  cpu time      0.0844: real time      0.0844
    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     0.23086     0.23086     0.23086
  Ewald      74.15149    74.15139   -29.51102    -0.77647    -0.11881     0.00500
  Hartree   128.68675   128.68740   109.77685    -0.06972     0.03005     0.00184
  E(xc)     -31.25356   -31.25358   -31.61044    -0.00197     0.00078    -0.00000
  Local    -267.60816  -267.60457  -175.35247     0.55818     0.00138    -0.00510
  n-local   -23.83693   -23.83438   -25.65087     0.02455     0.00953     0.00031
  augment     1.20291     1.20282     2.02221     0.00468     0.00137    -0.00003
  Kinetic   120.42820   120.42909   149.70691     0.09539    -0.02728    -0.00042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.00157     2.00903    -0.38796    -0.16535    -0.10297     0.00161
  in kB       3.20688     3.21883    -0.62158    -0.26491    -0.16498     0.00258
  external pressure =        1.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.726E+02 0.361E+00 0.167E+02   0.827E+02 -.391E+00 -.193E+02   -.815E+01 0.518E-01 0.191E+01   0.211E-05 0.158E-04 0.182E-05
   0.366E+02 -.630E+02 0.168E+02   -.419E+02 0.721E+02 -.195E+02   0.415E+01 -.714E+01 0.195E+01   0.596E-05 0.656E-05 0.456E-05
   0.360E+02 0.627E+02 0.165E+02   -.409E+02 -.712E+02 -.190E+02   0.400E+01 0.697E+01 0.187E+01   -.783E-05 0.180E-05 -.112E-05
   -.174E-01 0.201E+00 -.353E+02   0.242E-01 -.480E+00 0.579E+02   0.134E-02 -.144E+00 -.205E+02   0.474E-05 0.107E-03 0.289E-04
 -----------------------------------------------------------------------------------------------
   -.852E-03 0.257E+00 0.148E+02   0.199E-13 0.194E-14 0.711E-14   0.451E-03 -.257E+00 -.148E+02   0.497E-05 0.132E-03 0.341E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         2.015444      0.021753     -0.692526
      4.53013      5.81383      5.00000        -1.115070      1.951888     -0.764521
      4.53013      4.18617      5.00000        -0.908670     -1.550844     -0.623639
      5.00000      5.00500      5.24665         0.008296     -0.422797      2.080686
 -----------------------------------------------------------------------------------
    total drift:                               -0.000396      0.000163      0.000165


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32465389 eV

  energy  without entropy=      -19.32465389  energy(sigma->0) =      -19.32465389
 d Force =-0.9008825E-07[-0.423E-02, 0.423E-02]  d Energy = 0.2309978E-06-0.321E-06
 d Force =-0.6331741E-16[-0.480E-02, 0.480E-02]  d Ewald  = 0.5684342E-13-0.568E-13
 


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


    POTLOK:  cpu time      1.8455: real time      1.8469


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


 stress matrix after NEB project (eV)
      2.00157     -0.16535      0.00161
     -0.16535      2.00903     -0.10297
      0.00161     -0.10297     -0.38796
  FORCES: max atom, RMS     2.123224    1.061612
  FORCE total and by dimension    2.123224    2.080686
  Stress total and by dimension    2.875573    2.009034


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


      MLFF:  cpu time      0.0020: real time      0.0027
    WAVPRE:  cpu time      0.3368: real time      0.3370
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0067: real time      0.0067
     LOOP+:  cpu time     33.3602: real time     33.3969


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




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


    POTLOK:  cpu time      1.6655: real time      1.6672
    SETDIJ:  cpu time      0.1703: real time      0.1704
     EDDAV:  cpu time      0.2916: real time      0.2919
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0870: real time      0.0871
    MIXING:  cpu time      0.0774: real time      0.0775
    --------------------------------------------
      LOOP:  cpu time      2.2920: real time      2.2942

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.9366966E-02  (-0.2221884E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3343939 magnetization 

 Broyden mixing:
  rms(total) = 0.90301E-02    rms(broyden)= 0.88741E-02
  rms(prec ) = 0.10879E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.26335463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35160041
  PAW double counting   =       639.02309080     -640.68340186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.96269553
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31528637 eV

  energy without entropy =      -19.31528637  energy(sigma->0) =      -19.31528637


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




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


    POTLOK:  cpu time      1.6485: real time      1.6502
    SETDIJ:  cpu time      0.1706: real time      0.1707
     EDDAV:  cpu time      0.3959: real time      0.3965
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0850
    MIXING:  cpu time      0.0789: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.3789: real time      2.3815

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5992377E-05  (-0.2318605E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3342479 magnetization 

 Broyden mixing:
  rms(total) = 0.59032E-02    rms(broyden)= 0.58946E-02
  rms(prec ) = 0.72317E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1573
  1.1573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.34846616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35650766
  PAW double counting   =       639.49584807     -641.15762836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.88102801
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31529236 eV

  energy without entropy =      -19.31529236  energy(sigma->0) =      -19.31529236


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




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


    POTLOK:  cpu time      1.6481: real time      1.6495
    SETDIJ:  cpu time      0.1712: real time      0.1717
     EDDAV:  cpu time      0.3929: real time      0.3933
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0843: real time      0.0844
    MIXING:  cpu time      0.0789: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.3756: real time      2.3780

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5479900E-04  (-0.1602624E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341827 magnetization 

 Broyden mixing:
  rms(total) = 0.23993E-02    rms(broyden)= 0.23982E-02
  rms(prec ) = 0.28585E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5174
  1.0560  1.9787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.37489581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35810293
  PAW double counting   =       640.07128733     -641.73397068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.85523576
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31523756 eV

  energy without entropy =      -19.31523756  energy(sigma->0) =      -19.31523756


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




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


    POTLOK:  cpu time      1.6328: real time      1.6344
    SETDIJ:  cpu time      0.1710: real time      0.1712
     EDDAV:  cpu time      0.3906: real time      0.3910
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0844: real time      0.0845
    MIXING:  cpu time      0.0797: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time      2.3586: real time      2.3609

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4783563E-05  (-0.6517744E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341958 magnetization 

 Broyden mixing:
  rms(total) = 0.10059E-02    rms(broyden)= 0.10056E-02
  rms(prec ) = 0.11115E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1207
  1.9741  1.0648  0.3230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.38117469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35855423
  PAW double counting   =       640.48067087     -642.14382866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.84893854
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31524234 eV

  energy without entropy =      -19.31524234  energy(sigma->0) =      -19.31524234


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




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


    POTLOK:  cpu time      1.6197: real time      1.6211
    SETDIJ:  cpu time      0.1713: real time      0.1715
     EDDAV:  cpu time      0.3860: real time      0.3866
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0827: real time      0.0828
    MIXING:  cpu time      0.0798: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time      2.3396: real time      2.3418

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1152645E-05  (-0.4005047E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341929 magnetization 

 Broyden mixing:
  rms(total) = 0.57098E-03    rms(broyden)= 0.57089E-03
  rms(prec ) = 0.69445E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4343
  2.4287  1.3190  1.3190  0.6705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.37955232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35847756
  PAW double counting   =       640.60293255     -642.26613394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.85044178
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31524350 eV

  energy without entropy =      -19.31524350  energy(sigma->0) =      -19.31524350


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




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


    POTLOK:  cpu time      1.5622: real time      1.5635
    SETDIJ:  cpu time      0.1706: real time      0.1713
     EDDAV:  cpu time      0.4725: real time      0.4730
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0801: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time      2.3638: real time      2.3664

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2020776E-05  (-0.5467203E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341936 magnetization 

 Broyden mixing:
  rms(total) = 0.15008E-03    rms(broyden)= 0.15006E-03
  rms(prec ) = 0.27475E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4208
  2.5217  1.8101  1.0572  1.0572  0.6580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.38222617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35865950
  PAW double counting   =       640.81200372     -642.47534708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.84780993
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31524552 eV

  energy without entropy =      -19.31524552  energy(sigma->0) =      -19.31524552


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




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


    POTLOK:  cpu time      1.5587: real time      1.5603
    SETDIJ:  cpu time      0.1709: real time      0.1710
     EDDAV:  cpu time      0.4772: real time      0.4777
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0783: real time      0.0784
    MIXING:  cpu time      0.0809: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time      2.3661: real time      2.3684

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2578367E-05  (-0.3825055E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341967 magnetization 

 Broyden mixing:
  rms(total) = 0.71598E-04    rms(broyden)= 0.71573E-04
  rms(prec ) = 0.17664E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5607
  2.5370  2.3251  1.6893  1.1570  0.9863  0.6698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.38197949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35863314
  PAW double counting   =       640.85066480     -642.51400758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.84803341
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31524810 eV

  energy without entropy =      -19.31524810  energy(sigma->0) =      -19.31524810


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




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


    POTLOK:  cpu time      1.5584: real time      1.5597
    SETDIJ:  cpu time      0.1711: real time      0.1712
     EDDAV:  cpu time      0.4787: real time      0.4796
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0784: real time      0.0785
    MIXING:  cpu time      0.0813: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time      2.3679: real time      2.3704

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6019092E-05  (-0.7109604E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341963 magnetization 

 Broyden mixing:
  rms(total) = 0.44251E-04    rms(broyden)= 0.44238E-04
  rms(prec ) = 0.80750E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6531
  3.6426  2.5031  1.7246  1.1775  1.0378  0.6769  0.8089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.38326452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35866143
  PAW double counting   =       640.85442825     -642.51777615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.84677756
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31525411 eV

  energy without entropy =      -19.31525411  energy(sigma->0) =      -19.31525411


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




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


    POTLOK:  cpu time      1.5610: real time      1.5626
    SETDIJ:  cpu time      0.1708: real time      0.1709
     EDDAV:  cpu time      0.3815: real time      0.3818
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0786: real time      0.0787
    MIXING:  cpu time      0.0818: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time      2.2737: real time      2.2760

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2403844E-05  (-0.1254602E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341959 magnetization 

 Broyden mixing:
  rms(total) = 0.37476E-04    rms(broyden)= 0.37472E-04
  rms(prec ) = 0.58572E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0024
  5.5996  2.5618  2.3320  1.7755  1.1505  0.9948  0.9361  0.6689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.38356529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35866865
  PAW double counting   =       640.84975263     -642.51310005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.84648690
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31525652 eV

  energy without entropy =      -19.31525652  energy(sigma->0) =      -19.31525652


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




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


    POTLOK:  cpu time      1.5624: real time      1.5637
    SETDIJ:  cpu time      0.1708: real time      0.1709
     EDDAV:  cpu time      0.3806: real time      0.3810
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0786: real time      0.0787
    MIXING:  cpu time      0.0823: real time      0.0824
    --------------------------------------------
      LOOP:  cpu time      2.2749: real time      2.2768

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3571889E-05  (-0.2693964E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341951 magnetization 

 Broyden mixing:
  rms(total) = 0.14168E-04    rms(broyden)= 0.14160E-04
  rms(prec ) = 0.23703E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0235
  6.1439  2.8612  2.4675  1.7515  0.6697  1.1836  1.1836  0.9752  0.9752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.38366375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35867476
  PAW double counting   =       640.83701865     -642.50036085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.84640333
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31526009 eV

  energy without entropy =      -19.31526009  energy(sigma->0) =      -19.31526009


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




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


    POTLOK:  cpu time      1.5619: real time      1.5637
    SETDIJ:  cpu time      0.1709: real time      0.1710
     EDDAV:  cpu time      0.4770: real time      0.4780
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0785: real time      0.0786
    MIXING:  cpu time      0.0832: real time      0.0833
    --------------------------------------------
      LOOP:  cpu time      2.3716: real time      2.3747

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1317781E-05  (-0.5110696E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341948 magnetization 

 Broyden mixing:
  rms(total) = 0.79090E-05    rms(broyden)= 0.79079E-05
  rms(prec ) = 0.12729E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2106
  7.3439  3.3232  2.5221  2.3998  1.7376  0.6695  1.1764  0.9300  1.0017  1.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.38363436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35867219
  PAW double counting   =       640.83265672     -642.49599653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.84643388
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31526141 eV

  energy without entropy =      -19.31526141  energy(sigma->0) =      -19.31526141


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      1.5775: real time      1.5788
    SETDIJ:  cpu time      0.1709: real time      0.1714
     EDDAV:  cpu time      0.3732: real time      0.3736
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1217: real time      2.1239

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6912823E-06  (-0.2322393E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341948 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.38354863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35866611
  PAW double counting   =       640.83239858     -642.49573729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.84651530
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31526210 eV

  energy without entropy =      -19.31526210  energy(sigma->0) =      -19.31526210


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.6069       2 -43.6073       3 -43.6073       4 -72.5651
 
 
 
 E-fermi :  -5.3619     XC(G=0):  -0.6545     alpha+bet : -0.1697

 val. band max:       -5.6522008952   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6904142670   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9617866282
 Fermi energy:        -5.3618804762

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2510      2.00000
      2     -11.7602      2.00000
      3     -11.7598      2.00000
      4      -5.6522      2.00000
      5      -0.6904      0.00000
      6       0.7818      0.00000
      7       0.9156      0.00000
      8       0.9231      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.363  -4.078   0.000  -0.003   0.014
 -4.078  -6.951   0.000  -0.006   0.029
  0.000   0.000  -0.327  -0.000   0.000
 -0.003  -0.006  -0.000  -0.327  -0.007
  0.014   0.029   0.000  -0.007  -0.299
 total augmentation occupancy for first ion, spin component:           1
  4.052  -0.793  -0.000   0.164  -0.671
 -0.793   0.182   0.000  -0.036   0.129
 -0.000   0.000   0.017   0.000   0.000
  0.164  -0.036   0.000   0.042  -0.020
 -0.671   0.129   0.000  -0.020   0.113


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


    CHARGE:  cpu time      0.0876: real time      0.0877
    FORLOC:  cpu time      0.1279: real time      0.1280
    FORNL :  cpu time      0.0127: real time      0.0127
    STRESS:  cpu time      0.1855: real time      0.1856
    FORCOR:  cpu time      1.6588: real time      1.6601
    FORHAR:  cpu time      0.3956: real time      0.3959
    MIXING:  cpu time      0.0837: real time      0.0838
    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     0.23086     0.23086     0.23086
  Ewald      74.55616    74.55700   -30.03549    -0.00000     0.00000     0.00242
  Hartree   128.81150   128.81189   109.76004     0.00000    -0.00000     0.00172
  E(xc)     -31.26563   -31.26565   -31.62562    -0.00000    -0.00000    -0.00000
  Local    -268.00315  -268.00044  -174.97722    -0.00000     0.00000    -0.00377
  n-local   -23.88984   -23.88742   -25.69604     0.00000    -0.00000     0.00040
  augment     1.20271     1.20265     2.02947    -0.00000     0.00000     0.00001
  Kinetic   120.44041   120.44124   149.91887    -0.00000     0.00000    -0.00031
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.08302     2.09014    -0.39511    -0.00001     0.00000     0.00047
  in kB       3.33736     3.34877    -0.63303    -0.00001     0.00000     0.00075
  external pressure =        2.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.727E+02 -.530E-07 0.164E+02   0.830E+02 -.401E-15 -.190E+02   -.819E+01 0.334E-06 0.188E+01   -.779E-05 -.357E-05 -.453E-05
   0.364E+02 -.630E+02 0.164E+02   -.415E+02 0.719E+02 -.190E+02   0.409E+01 -.709E+01 0.188E+01   0.450E-05 -.904E-05 -.533E-05
   0.364E+02 0.630E+02 0.164E+02   -.415E+02 -.719E+02 -.190E+02   0.409E+01 0.709E+01 0.188E+01   0.811E-05 0.681E-05 -.547E-05
   -.121E-01 -.137E-04 -.346E+02   0.140E-01 0.209E-16 0.569E+02   0.169E-02 -.210E-04 -.202E+02   0.161E-04 0.247E-04 -.594E-04
 -----------------------------------------------------------------------------------------------
   0.678E-03 -.139E-04 0.145E+02   0.615E-14 -.380E-15 0.000E+00   -.110E-02 -.190E-04 -.145E+02   0.209E-04 0.189E-04 -.747E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         2.076370      0.000000     -0.699735
      4.53013      5.81383      5.00000        -1.040041      1.801315     -0.700068
      4.53013      4.18617      5.00000        -1.040037     -1.801308     -0.700067
      5.00000      5.00000      5.24165         0.003707     -0.000006      2.099870
 -----------------------------------------------------------------------------------
    total drift:                               -0.000399     -0.000014      0.000284


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.31526210 eV

  energy  without entropy=      -19.31526210  energy(sigma->0) =      -19.31526210
 d Force =-0.9394382E-02[-0.105E-01,-0.829E-02]  d Energy =-0.9391792E-02-0.259E-05
 d Force =-0.2858145E+00[-0.285E+00,-0.287E+00]  d Ewald  =-0.2858119E+00-0.259E-05
 


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


    POTLOK:  cpu time      1.8194: real time      1.8208


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


 stress matrix after NEB project (eV)
      2.08302     -0.00001      0.00047
     -0.00001      2.09014      0.00000
      0.00047      0.00000     -0.39511
  FORCES: max atom, RMS     2.099873    1.049937
  FORCE total and by dimension    2.099873    2.099870
  Stress total and by dimension    2.977206    2.090139


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


      MLFF:  cpu time      0.0036: real time      0.0043
    WAVPRE:  cpu time      0.3372: real time      0.3374
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0066: real time      0.0066
     LOOP+:  cpu time     33.0491: real time     33.0835


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




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


    POTLOK:  cpu time      1.6615: real time      1.6628
    SETDIJ:  cpu time      0.1706: real time      0.1707
     EDDAV:  cpu time      0.2909: real time      0.2912
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0858: real time      0.0859
    MIXING:  cpu time      0.0779: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time      2.2868: real time      2.2886

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2085268E-01  (-0.4544046E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3317617 magnetization 

 Broyden mixing:
  rms(total) = 0.12459E-01    rms(broyden)= 0.12123E-01
  rms(prec ) = 0.15019E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -367.15224394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34760902
  PAW double counting   =       640.83379686     -642.49713624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.50886480
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33611409 eV

  energy without entropy =      -19.33611409  energy(sigma->0) =      -19.33611409


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




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


    POTLOK:  cpu time      1.6412: real time      1.6430
    SETDIJ:  cpu time      0.1706: real time      0.1707
     EDDAV:  cpu time      0.3933: real time      0.3939
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0837: real time      0.0838
    MIXING:  cpu time      0.0791: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time      2.3680: real time      2.3707

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.4126774E-04  (-0.4225357E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322373 magnetization 

 Broyden mixing:
  rms(total) = 0.75914E-02    rms(broyden)= 0.75737E-02
  rms(prec ) = 0.92712E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9700
  0.9700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.97495177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33754377
  PAW double counting   =       640.06614871     -641.72637683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.67916171
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33607282 eV

  energy without entropy =      -19.33607282  energy(sigma->0) =      -19.33607282


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




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


    POTLOK:  cpu time      1.6295: real time      1.6308
    SETDIJ:  cpu time      0.1710: real time      0.1715
     EDDAV:  cpu time      0.3924: real time      0.3928
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0829: real time      0.0829
    MIXING:  cpu time      0.0789: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.3548: real time      2.3572

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8053794E-04  (-0.1547753E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322582 magnetization 

 Broyden mixing:
  rms(total) = 0.42568E-02    rms(broyden)= 0.42558E-02
  rms(prec ) = 0.50704E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5069
  1.0556  1.9582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.94686677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33570364
  PAW double counting   =       639.07982206     -640.73871721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.70665902
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33599228 eV

  energy without entropy =      -19.33599228  energy(sigma->0) =      -19.33599228


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




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


    POTLOK:  cpu time      1.6243: real time      1.6257
    SETDIJ:  cpu time      0.1710: real time      0.1712
     EDDAV:  cpu time      0.3917: real time      0.3920
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0829: real time      0.0830
    MIXING:  cpu time      0.0799: real time      0.0800
    --------------------------------------------
      LOOP:  cpu time      2.3499: real time      2.3520

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8253451E-05  (-0.1384639E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322639 magnetization 

 Broyden mixing:
  rms(total) = 0.96064E-03    rms(broyden)= 0.96043E-03
  rms(prec ) = 0.12066E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5324
  2.1874  1.0104  1.3994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.92273602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33399644
  PAW double counting   =       637.66733991     -639.32481565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73051022
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33600053 eV

  energy without entropy =      -19.33600053  energy(sigma->0) =      -19.33600053


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




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


    POTLOK:  cpu time      1.6135: real time      1.6147
    SETDIJ:  cpu time      0.1708: real time      0.1709
     EDDAV:  cpu time      0.4906: real time      0.4915
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0817: real time      0.0818
    MIXING:  cpu time      0.0799: real time      0.0800
    --------------------------------------------
      LOOP:  cpu time      2.4365: real time      2.4390

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4346612E-05  (-0.1273978E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322827 magnetization 

 Broyden mixing:
  rms(total) = 0.45878E-03    rms(broyden)= 0.45817E-03
  rms(prec ) = 0.69331E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5651
  2.4220  1.9451  1.0708  0.8227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.92092360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33384778
  PAW double counting   =       637.33881406     -638.99603341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73243471
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33600488 eV

  energy without entropy =      -19.33600488  energy(sigma->0) =      -19.33600488


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




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


    POTLOK:  cpu time      1.6103: real time      1.6124
    SETDIJ:  cpu time      0.1712: real time      0.1713
     EDDAV:  cpu time      0.4878: real time      0.4883
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0744: real time      0.0745
    MIXING:  cpu time      0.0802: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time      2.4239: real time      2.4268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3927950E-05  (-0.6078860E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322769 magnetization 

 Broyden mixing:
  rms(total) = 0.12470E-03    rms(broyden)= 0.12461E-03
  rms(prec ) = 0.36157E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5042
  2.5508  1.8432  1.2300  0.9486  0.9486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.91988029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33379522
  PAW double counting   =       637.16667119     -638.82382028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73349965
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33600881 eV

  energy without entropy =      -19.33600881  energy(sigma->0) =      -19.33600881


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




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


    POTLOK:  cpu time      1.5418: real time      1.5432
    SETDIJ:  cpu time      0.1710: real time      0.1711
     EDDAV:  cpu time      0.2879: real time      0.2882
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0785: real time      0.0786
    MIXING:  cpu time      0.0807: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time      2.1600: real time      2.1621

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6896723E-05  (-0.4455315E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322795 magnetization 

 Broyden mixing:
  rms(total) = 0.87866E-04    rms(broyden)= 0.87849E-04
  rms(prec ) = 0.25751E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7985
  3.5548  2.5833  1.6864  1.1577  0.9046  0.9046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.91740658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33369188
  PAW double counting   =       637.14765898     -638.80480812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73587687
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33601570 eV

  energy without entropy =      -19.33601570  energy(sigma->0) =      -19.33601570


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




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


    POTLOK:  cpu time      1.5436: real time      1.5449
    SETDIJ:  cpu time      0.1708: real time      0.1709
     EDDAV:  cpu time      0.2879: real time      0.2887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0801: real time      0.0802
    MIXING:  cpu time      0.0813: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time      2.1639: real time      2.1662

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1447214E-04  (-0.2362949E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322780 magnetization 

 Broyden mixing:
  rms(total) = 0.88764E-04    rms(broyden)= 0.88762E-04
  rms(prec ) = 0.13520E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9861
  4.7888  2.5447  2.0616  1.6332  1.0940  0.8904  0.8904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.91535448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33364900
  PAW double counting   =       637.16639016     -638.82360052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73783935
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33603018 eV

  energy without entropy =      -19.33603018  energy(sigma->0) =      -19.33603018


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




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


    POTLOK:  cpu time      1.5484: real time      1.5496
    SETDIJ:  cpu time      0.1712: real time      0.1713
     EDDAV:  cpu time      0.3830: real time      0.3838
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0776: real time      0.0777
    MIXING:  cpu time      0.0820: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time      2.2623: real time      2.2646

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8633554E-05  (-0.1190714E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322759 magnetization 

 Broyden mixing:
  rms(total) = 0.42881E-04    rms(broyden)= 0.42863E-04
  rms(prec ) = 0.70425E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9885
  5.5219  2.3576  2.3576  1.8191  1.1410  0.9356  0.8876  0.8876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.91478729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33361205
  PAW double counting   =       637.17031074     -638.82749493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73840439
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33603881 eV

  energy without entropy =      -19.33603881  energy(sigma->0) =      -19.33603881


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      1.5576: real time      1.5593
    SETDIJ:  cpu time      0.1706: real time      0.1707
     EDDAV:  cpu time      0.3839: real time      0.3842
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0763: real time      0.0764
    MIXING:  cpu time      0.0825: real time      0.0826
    --------------------------------------------
      LOOP:  cpu time      2.2710: real time      2.2734

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2324883E-05  (-0.1108027E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322787 magnetization 

 Broyden mixing:
  rms(total) = 0.25855E-04    rms(broyden)= 0.25840E-04
  rms(prec ) = 0.40332E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1355
  6.7885  3.0538  2.5048  1.8104  1.3860  1.0404  0.8518  0.8518  0.9320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.91453032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33359295
  PAW double counting   =       637.16921554     -638.82638767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73865665
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33604114 eV

  energy without entropy =      -19.33604114  energy(sigma->0) =      -19.33604114


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      1.5598: real time      1.5610
    SETDIJ:  cpu time      0.1707: real time      0.1708
     EDDAV:  cpu time      0.4821: real time      0.4827
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0833: real time      0.0834
    --------------------------------------------
      LOOP:  cpu time      2.3702: real time      2.3725

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2147056E-05  (-0.1297273E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322796 magnetization 

 Broyden mixing:
  rms(total) = 0.25421E-04    rms(broyden)= 0.25419E-04
  rms(prec ) = 0.32036E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3877
  7.9934  4.0889  2.5254  2.5254  1.8077  1.2273  0.9774  0.9774  0.8769  0.8769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.91451408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33359241
  PAW double counting   =       637.17824454     -638.83541973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73867142
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33604328 eV

  energy without entropy =      -19.33604328  energy(sigma->0) =      -19.33604328


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      1.5783: real time      1.5795
    SETDIJ:  cpu time      0.1708: real time      0.1709
     EDDAV:  cpu time      0.3749: real time      0.3759
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0754: real time      0.0755
    MIXING:  cpu time      0.0842: real time      0.0843
    --------------------------------------------
      LOOP:  cpu time      2.2837: real time      2.2861

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1253762E-05  (-0.7251105E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322779 magnetization 

 Broyden mixing:
  rms(total) = 0.78320E-05    rms(broyden)= 0.78256E-05
  rms(prec ) = 0.10522E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3493
  8.2625  4.3117  2.7843  2.5078  1.8298  1.2780  0.8736  0.8736  1.0654  1.0277
  1.0277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.91490191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33361744
  PAW double counting   =       637.17374637     -638.83093201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73829943
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33604454 eV

  energy without entropy =      -19.33604454  energy(sigma->0) =      -19.33604454


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      1.5759: real time      1.5774
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.3738: real time      0.3742
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1205: real time      2.1225

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1674912E-06  (-0.3594565E-09)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322779 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.91471299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33360709
  PAW double counting   =       637.17161845     -638.82880203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73848024
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33604470 eV

  energy without entropy =      -19.33604470  energy(sigma->0) =      -19.33604470


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.5768       2 -43.5771       3 -43.5771       4 -72.5722
 
 
 
 E-fermi :  -5.4379     XC(G=0):  -0.6561     alpha+bet : -0.1697

 val. band max:       -5.6748684115   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6968403006   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9780281109
 Fermi energy:        -5.4378675491

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2445      2.00000
      2     -11.7251      2.00000
      3     -11.7248      2.00000
      4      -5.6749      2.00000
      5      -0.6968      0.00000
      6       0.7812      0.00000
      7       0.9132      0.00000
      8       0.9208      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.363  -4.078   0.000  -0.003   0.014
 -4.078  -6.950   0.000  -0.007   0.028
  0.000   0.000  -0.327  -0.000   0.000
 -0.003  -0.007  -0.000  -0.327  -0.007
  0.014   0.028   0.000  -0.007  -0.300
 total augmentation occupancy for first ion, spin component:           1
  4.045  -0.793  -0.000   0.169  -0.664
 -0.793   0.182   0.000  -0.037   0.128
 -0.000   0.000   0.017  -0.000   0.000
  0.169  -0.037  -0.000   0.042  -0.020
 -0.664   0.128   0.000  -0.020   0.111


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


    CHARGE:  cpu time      0.0875: real time      0.0877
    FORLOC:  cpu time      0.1279: real time      0.1280
    FORNL :  cpu time      0.0127: real time      0.0127
    STRESS:  cpu time      0.1857: real time      0.1864
    FORCOR:  cpu time      1.6581: real time      1.6594
    FORHAR:  cpu time      0.3970: real time      0.3974
    MIXING:  cpu time      0.0844: real time      0.0844
    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     0.23086     0.23086     0.23086
  Ewald      73.73983    73.74067   -28.98157     0.00000    -0.00000     0.00252
  Hartree   128.56025   128.56065   109.79386    -0.00000    -0.00000     0.00178
  E(xc)     -31.24123   -31.24124   -31.59495    -0.00000    -0.00000    -0.00000
  Local    -267.20781  -267.20518  -175.73198    -0.00000     0.00000    -0.00393
  n-local   -23.78300   -23.78061   -25.60455    -0.00000    -0.00000     0.00039
  augment     1.20306     1.20301     2.01472    -0.00000     0.00000     0.00001
  Kinetic   120.41522   120.41597   149.49069    -0.00000     0.00000    -0.00030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.91717     1.92413    -0.38290    -0.00000     0.00000     0.00047
  in kB       3.07165     3.08280    -0.61348    -0.00000     0.00000     0.00075
  external pressure =        1.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.724E+02 -.231E-06 0.170E+02   0.824E+02 -.403E-15 -.196E+02   -.810E+01 -.382E-07 0.194E+01   0.570E-05 0.197E-06 0.708E-05
   0.362E+02 -.627E+02 0.170E+02   -.412E+02 0.714E+02 -.196E+02   0.405E+01 -.702E+01 0.194E+01   -.273E-05 0.514E-05 0.710E-05
   0.362E+02 0.627E+02 0.170E+02   -.412E+02 -.714E+02 -.196E+02   0.405E+01 0.702E+01 0.194E+01   -.312E-05 -.545E-05 0.672E-05
   -.121E-01 -.363E-05 -.359E+02   0.140E-01 0.257E-13 0.588E+02   0.168E-02 -.222E-06 -.209E+02   0.147E-05 0.355E-05 -.103E-04
 -----------------------------------------------------------------------------------------------
   0.680E-03 -.339E-05 0.151E+02   -.121E-13 0.111E-13 0.711E-14   -.108E-02 -.113E-06 -.151E+02   0.132E-05 0.344E-05 0.106E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         1.955517     -0.000000     -0.684477
      4.53013      5.81383      5.00000        -0.979590      1.696600     -0.684833
      4.53013      4.18617      5.00000        -0.979590     -1.696599     -0.684833
      5.00000      5.00000      5.25165         0.003663     -0.000000      2.054142
 -----------------------------------------------------------------------------------
    total drift:                               -0.000396     -0.000000      0.000021


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.33604470 eV

  energy  without entropy=      -19.33604470  energy(sigma->0) =      -19.33604470
 d Force = 0.2077006E-01[ 0.205E-01, 0.210E-01]  d Energy = 0.2078260E-01-0.125E-04
 d Force = 0.5787082E+00[ 0.588E+00, 0.569E+00]  d Ewald  = 0.5787494E+00-0.412E-04
 


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


    POTLOK:  cpu time      1.8183: real time      1.8197


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


 stress matrix after NEB project (eV)
      1.91717     -0.00000      0.00047
     -0.00000      1.92413      0.00000
      0.00047      0.00000     -0.38290
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    2.743072    1.924130


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     34.4019: real time     34.4389
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   299516. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3463. kBytes
   fftplans                                :      94700. kBytes
   grid                                    :     169030. kBytes
   one-center                              :         12. kBytes
   wavefun                                 :       2311. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      243.842
                            User time (sec):      227.262
                          System time (sec):       16.580
                         Elapsed time (sec):      244.450
  
                   Maximum memory used (kb):      669000.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      6043666
                          Major page faults:            2
                 Voluntary context switches:          869
