 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  0.475-   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  0.475335254

  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  0.47533525
 
 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  4.75335254
 


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


 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      0.0000
 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      1.6919: real time      1.6919
    SETDIJ:  cpu time      0.1695: real time      0.1695
     EDDAV:  cpu time      0.4175: real time      0.4175
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2789: real time      2.2790

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2666325E+02  (-0.2009570E+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 =       -95.91506850
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        26.66325099 eV

  energy without entropy =       26.66325099  energy(sigma->0) =       26.66325099


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




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


     EDDAV:  cpu time      0.3788: real time      0.3789
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3789: real time      0.3790

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4707700E+02  (-0.4707700E+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 =      -142.99206898
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.41374949 eV

  energy without entropy =      -20.41374949  energy(sigma->0) =      -20.41374949


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




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


     EDDAV:  cpu time      0.2811: real time      0.2811
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2812: real time      0.2812

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2552264E+01  (-0.2552264E+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 =      -145.54433303
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.96601354 eV

  energy without entropy =      -22.96601354  energy(sigma->0) =      -22.96601354


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




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


     EDDAV:  cpu time      0.4754: real time      0.4754
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4755: real time      0.4755

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2486156E-01  (-0.2486156E-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 =      -145.56919459
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.99087510 eV

  energy without entropy =      -22.99087510  energy(sigma->0) =      -22.99087510


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




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


     EDDAV:  cpu time      0.3783: real time      0.3783
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0994: real time      0.0994
    MIXING:  cpu time      0.0784: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time      0.5561: real time      0.5562

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2972485E-05  (-0.2972480E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.4432832 magnetization 

 Broyden mixing:
  rms(total) = 0.99579E+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 =      -145.56919756
  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      1.6597: real time      1.6598
    SETDIJ:  cpu time      0.1699: real time      0.1699
     EDDAV:  cpu time      0.2834: real time      0.2834
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0871: real time      0.0871
    MIXING:  cpu time      0.0794: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time      2.2795: real time      2.2797

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3301567E+01  (-0.1301985E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3502004 magnetization 

 Broyden mixing:
  rms(total) = 0.44995E+00    rms(broyden)= 0.44975E+00
  rms(prec ) = 0.53312E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0288
  1.0288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -350.10752927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.30557827
  PAW double counting   =       356.67138245     -358.19210038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.29910588
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.68931119 eV

  energy without entropy =      -19.68931119  energy(sigma->0) =      -19.68931119


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




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


    POTLOK:  cpu time      1.6429: real time      1.6430
    SETDIJ:  cpu time      0.1700: real time      0.1700
     EDDAV:  cpu time      0.3778: real time      0.3786
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0842: real time      0.0842
    MIXING:  cpu time      0.0793: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time      2.3543: real time      2.3552

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2515624E+00  (-0.5161009E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3366419 magnetization 

 Broyden mixing:
  rms(total) = 0.29275E+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=   1.8600
  1.1710  2.5491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -357.91287737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79860950
  PAW double counting   =       477.58668611     -479.19035882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65227187
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43774884 eV

  energy without entropy =      -19.43774884  energy(sigma->0) =      -19.43774884


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




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


    POTLOK:  cpu time      1.6375: real time      1.6378
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.2829: real time      0.2829
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0848: real time      0.0848
    MIXING:  cpu time      0.0794: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time      2.2555: real time      2.2559

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1286827E+00  (-0.1541066E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3365828 magnetization 

 Broyden mixing:
  rms(total) = 0.52879E-01    rms(broyden)= 0.52870E-01
  rms(prec ) = 0.70402E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4276
  2.3563  1.1499  0.7767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -364.68022677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.29435961
  PAW double counting   =       669.73832064     -671.40660264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -103.18738065
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30906619 eV

  energy without entropy =      -19.30906619  energy(sigma->0) =      -19.30906619


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




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


    POTLOK:  cpu time      1.6358: real time      1.6361
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.4768: real time      0.4768
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0858
    MIXING:  cpu time      0.0804: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time      2.4493: real time      2.4503

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2083753E-03  (-0.9413440E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3343018 magnetization 

 Broyden mixing:
  rms(total) = 0.28841E-01    rms(broyden)= 0.28825E-01
  rms(prec ) = 0.47308E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5870
  2.0653  2.0653  1.1087  1.1087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -365.07345787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.30043655
  PAW double counting   =       656.01609017     -657.68378760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.80101944
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30927456 eV

  energy without entropy =      -19.30927456  energy(sigma->0) =      -19.30927456


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




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


    POTLOK:  cpu time      1.6461: real time      1.6461
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.2838: real time      0.2841
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0859: real time      0.0859
    MIXING:  cpu time      0.0809: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time      2.2674: real time      2.2678

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2738868E-02  (-0.4156861E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3345362 magnetization 

 Broyden mixing:
  rms(total) = 0.12717E-01    rms(broyden)= 0.12716E-01
  rms(prec ) = 0.22613E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7398
  3.2194  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   =      -366.11986360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.31959424
  PAW double counting   =       632.86421897     -634.52022877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.78819788
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31201343 eV

  energy without entropy =      -19.31201343  energy(sigma->0) =      -19.31201343


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




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


    POTLOK:  cpu time      1.6571: real time      1.6574
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.2898: real time      0.2898
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0887: real time      0.0887
    MIXING:  cpu time      0.0812: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time      2.2876: real time      2.2878

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8023760E-03  (-0.4194857E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3331877 magnetization 

 Broyden mixing:
  rms(total) = 0.95794E-02    rms(broyden)= 0.95727E-02
  rms(prec ) = 0.15141E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8800
  3.8266  2.5541  1.7128  1.1924  0.9970  0.9970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -366.99111802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.36013375
  PAW double counting   =       635.53307429     -637.19263833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.95473112
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31281581 eV

  energy without entropy =      -19.31281581  energy(sigma->0) =      -19.31281581


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




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


    POTLOK:  cpu time      1.6536: real time      1.6537
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.2886: real time      0.2886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0901: real time      0.0901
    MIXING:  cpu time      0.0821: real time      0.0821
    --------------------------------------------
      LOOP:  cpu time      2.2851: real time      2.2852

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7731372E-02  (-0.2310758E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332607 magnetization 

 Broyden mixing:
  rms(total) = 0.35407E-02    rms(broyden)= 0.35394E-02
  rms(prec ) = 0.61430E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9933
  4.4388  3.0487  2.3830  1.1579  0.9854  0.9854  0.9538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.21361729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35526830
  PAW double counting   =       637.61083899     -639.27122475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73427604
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32054718 eV

  energy without entropy =      -19.32054718  energy(sigma->0) =      -19.32054718


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




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


    POTLOK:  cpu time      1.6529: real time      1.6533
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.4779: real time      0.4782
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0881: real time      0.0881
    MIXING:  cpu time      0.0830: real time      0.0830
    --------------------------------------------
      LOOP:  cpu time      2.4726: real time      2.4732

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2473424E-02  (-0.4828964E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332511 magnetization 

 Broyden mixing:
  rms(total) = 0.45290E-02    rms(broyden)= 0.45278E-02
  rms(prec ) = 0.56356E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2031
  5.2636  2.9600  2.9600  2.3548  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   =      -367.20766793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35355202
  PAW double counting   =       641.17758471     -642.83888930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.74006373
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32302060 eV

  energy without entropy =      -19.32302060  energy(sigma->0) =      -19.32302060


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




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


    POTLOK:  cpu time      1.6492: real time      1.6496
    SETDIJ:  cpu time      0.1706: real time      0.1706
     EDDAV:  cpu time      0.2887: real time      0.2887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0901: real time      0.0901
    MIXING:  cpu time      0.0835: real time      0.0835
    --------------------------------------------
      LOOP:  cpu time      2.2822: real time      2.2826

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2179271E-02  (-0.4472619E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3333274 magnetization 

 Broyden mixing:
  rms(total) = 0.19803E-02    rms(broyden)= 0.19802E-02
  rms(prec ) = 0.24634E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2165
  6.3168  3.7577  2.4709  2.0766  1.3122  1.0008  1.0008  0.9154  1.0975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.14942679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34624457
  PAW double counting   =       638.57597594     -640.23565724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79479997
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32519987 eV

  energy without entropy =      -19.32519987  energy(sigma->0) =      -19.32519987


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




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


    POTLOK:  cpu time      1.6463: real time      1.6464
    SETDIJ:  cpu time      0.1706: real time      0.1706
     EDDAV:  cpu time      0.3836: real time      0.3836
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0892: real time      0.0892
    MIXING:  cpu time      0.0843: real time      0.0847
    --------------------------------------------
      LOOP:  cpu time      2.3741: real time      2.3746

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1117905E-03  (-0.3523849E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332378 magnetization 

 Broyden mixing:
  rms(total) = 0.60782E-03    rms(broyden)= 0.60722E-03
  rms(prec ) = 0.11289E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3532
  7.1742  4.0799  3.0189  2.3685  1.4251  1.4251  1.1619  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   =      -367.16039200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34695884
  PAW double counting   =       639.27372826     -640.93400752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.78406286
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32531166 eV

  energy without entropy =      -19.32531166  energy(sigma->0) =      -19.32531166


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




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


    POTLOK:  cpu time      1.6622: real time      1.6622
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.3779: real time      0.3784
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0852
    MIXING:  cpu time      0.0847: real time      0.0847
    --------------------------------------------
      LOOP:  cpu time      2.3808: real time      2.3814

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2998020E-03  (-0.2499423E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332744 magnetization 

 Broyden mixing:
  rms(total) = 0.76332E-03    rms(broyden)= 0.76331E-03
  rms(prec ) = 0.88730E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4238
  7.8354  4.4221  3.1596  2.7041  2.3029  1.1764  0.8742  1.0045  1.0045  1.0890
  1.0890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.14342371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34569708
  PAW double counting   =       638.68276629     -640.34282677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.80028797
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32561147 eV

  energy without entropy =      -19.32561147  energy(sigma->0) =      -19.32561147


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




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


    POTLOK:  cpu time      1.6579: real time      1.6583
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.2793: real time      0.2793
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0844: real time      0.0844
    MIXING:  cpu time      0.0854: real time      0.0854
    --------------------------------------------
      LOOP:  cpu time      2.2780: real time      2.2784

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7217751E-04  (-0.7309228E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332232 magnetization 

 Broyden mixing:
  rms(total) = 0.39292E-03    rms(broyden)= 0.39272E-03
  rms(prec ) = 0.46577E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5121
  8.4108  4.9113  3.3456  2.5892  2.2601  2.2601  1.2479  1.2479  1.0050  1.0050
  0.9877  0.8747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15732012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34650755
  PAW double counting   =       638.88410514     -640.54444540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.78699443
  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      1.6560: real time      1.6560
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.3766: real time      0.3766
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0825: real time      0.0827
    MIXING:  cpu time      0.0864: real time      0.0864
    --------------------------------------------
      LOOP:  cpu time      2.3723: real time      2.3726

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1838457E-04  (-0.1904746E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332441 magnetization 

 Broyden mixing:
  rms(total) = 0.82419E-04    rms(broyden)= 0.82380E-04
  rms(prec ) = 0.11891E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4005
  8.4642  5.1126  3.4504  2.4385  2.4385  1.8978  1.2436  1.2436  1.1092  1.0037
  1.0037  0.8786  0.9227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15001777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34614696
  PAW double counting   =       638.99616318     -640.65642019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79403783
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32570203 eV

  energy without entropy =      -19.32570203  energy(sigma->0) =      -19.32570203


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




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


    POTLOK:  cpu time      1.6382: real time      1.6382
    SETDIJ:  cpu time      0.1704: real time      0.1704
     EDDAV:  cpu time      0.3759: real time      0.3765
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0849
    MIXING:  cpu time      0.0870: real time      0.0870
    --------------------------------------------
      LOOP:  cpu time      2.3566: real time      2.3572

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2839092E-05  (-0.1230899E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332455 magnetization 

 Broyden mixing:
  rms(total) = 0.92882E-04    rms(broyden)= 0.92867E-04
  rms(prec ) = 0.10995E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5043
  8.6002  5.3847  3.8930  2.8355  2.8355  2.4046  1.5337  1.5337  1.2086  1.0034
  1.0034  0.8806  0.9718  0.9718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15221574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34630423
  PAW double counting   =       639.06237574     -640.72266548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79196724
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32570487 eV

  energy without entropy =      -19.32570487  energy(sigma->0) =      -19.32570487


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




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


    POTLOK:  cpu time      1.6441: real time      1.6447
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.2810: real time      0.2810
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0852
    MIXING:  cpu time      0.0880: real time      0.0880
    --------------------------------------------
      LOOP:  cpu time      2.2694: real time      2.2700

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3533282E-05  (-0.2705650E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332445 magnetization 

 Broyden mixing:
  rms(total) = 0.38261E-04    rms(broyden)= 0.38259E-04
  rms(prec ) = 0.46740E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4105
  8.6632  5.5145  3.9977  3.0758  2.4359  2.2710  1.5712  1.5712  1.2290  1.0042
  1.0042  1.0722  0.8781  0.9347  0.9347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15150870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34622528
  PAW double counting   =       639.00053656     -640.66081233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79261283
  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      1.6537: real time      1.6538
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.4665: real time      0.4667
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2914: real time      2.2917

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4665370E-06  (-0.1238156E-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   =      -367.15157208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34625052
  PAW double counting   =       639.02844370     -640.68873271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79256191
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32570887 eV

  energy without entropy =      -19.32570887  energy(sigma->0) =      -19.32570887


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




 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:       -5.6633939134   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6949149834   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9684789300
 Fermi energy:        -5.3616048713

 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      0.0886: real time      0.0886
    FORLOC:  cpu time      0.1280: real time      0.1280
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1875: real time      0.1875
    FORCOR:  cpu time      1.6582: real time      1.6583
    FORHAR:  cpu time      0.4013: real time      0.4013
    MIXING:  cpu time      0.0919: real time      0.0919
    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   128.68739   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  -175.35221    -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   149.70662     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       3.20505     3.21633    -0.62250     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 0.123E-06 -.167E+02   0.827E+02 -.401E-15 0.193E+02   -.815E+01 0.226E-07 -.191E+01   0.947E-05 -.104E-06 0.370E-04
   0.363E+02 -.628E+02 -.167E+02   -.414E+02 0.716E+02 0.193E+02   0.407E+01 -.705E+01 -.191E+01   -.538E-05 0.754E-05 0.367E-04
   0.363E+02 0.628E+02 -.167E+02   -.414E+02 -.716E+02 0.193E+02   0.407E+01 0.705E+01 -.191E+01   -.526E-05 -.755E-05 0.367E-04
   -.120E-01 0.105E-05 0.353E+02   0.140E-01 -.257E-13 -.579E+02   0.169E-02 0.462E-06 0.205E+02   -.124E-04 -.131E-05 0.501E-03
 -----------------------------------------------------------------------------------------------
   0.697E-03 0.117E-05 -.148E+02   0.193E-13 0.232E-14 0.000E+00   -.108E-02 0.460E-06 0.148E+02   -.135E-04 -.142E-05 0.611E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         2.016128     -0.000000      0.692645
      4.53013      5.81383      5.00000        -1.009907      1.749116      0.692989
      4.53013      4.18617      5.00000        -1.009907     -1.749116      0.692989
      5.00000      5.00000      4.75335         0.003687      0.000000     -2.078623
 -----------------------------------------------------------------------------------
    total drift:                               -0.000396      0.000000     -0.000232


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32570887 eV

  energy  without entropy=      -19.32570887  energy(sigma->0) =      -19.32570887
 


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


    POTLOK:  cpu time      1.8446: real time      1.8447


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


 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     2.078626    1.039313
  FORCE total and by dimension    2.078626    2.078623
  Stress total and by dimension    2.860535    2.007476


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


      MLFF:  cpu time      0.0013: real time      0.0020
    WAVPRE:  cpu time      0.3376: real time      0.3376
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0069: real time      0.0069
     LOOP+:  cpu time     48.2491: real time     48.2591


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




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


    POTLOK:  cpu time      1.6689: real time      1.6690
    SETDIJ:  cpu time      0.1703: real time      0.1703
     EDDAV:  cpu time      0.2799: real time      0.2803
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0868: real time      0.0868
    MIXING:  cpu time      0.0779: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time      2.2839: real time      2.2844

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1094390E-02  (-0.1079523E-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 ) = 0.77596E-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   =      -367.15091817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34624712
  PAW double counting   =       639.01722130     -640.67750137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79337807
  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      1.6614: real time      1.6614
    SETDIJ:  cpu time      0.1702: real time      0.1708
     EDDAV:  cpu time      0.3858: real time      0.3858
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0852
    MIXING:  cpu time      0.0786: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time      2.3812: real time      2.3819

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6377560E-04  (-0.1591464E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332668 magnetization 

 Broyden mixing:
  rms(total) = 0.47799E-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   =      -367.14844586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34612635
  PAW double counting   =       638.95667744     -640.61694955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79580136
  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      1.6666: real time      1.6667
    SETDIJ:  cpu time      0.1702: real time      0.1702
     EDDAV:  cpu time      0.3808: real time      0.3808
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0848: real time      0.0848
    MIXING:  cpu time      0.0791: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time      2.3816: real time      2.3821

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.4721565E-04  (-0.8048046E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332546 magnetization 

 Broyden mixing:
  rms(total) = 0.22809E-02    rms(broyden)= 0.22802E-02
  rms(prec ) = 0.27047E-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   =      -367.15122273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34627045
  PAW double counting   =       638.99219777     -640.65251292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79307833
  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      1.6663: real time      1.6665
    SETDIJ:  cpu time      0.1703: real time      0.1703
     EDDAV:  cpu time      0.3831: real time      0.3835
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0859: real time      0.0859
    MIXING:  cpu time      0.0795: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time      2.3852: real time      2.3858

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1491611E-05  (-0.4696635E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332540 magnetization 

 Broyden mixing:
  rms(total) = 0.42263E-03    rms(broyden)= 0.42118E-03
  rms(prec ) = 0.48756E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4816
  2.0807  1.0853  1.2787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79195319
  -Hartree energ DENC   =      -367.15085385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34625192
  PAW double counting   =       639.05879092     -640.71911598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79342026
  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      1.6647: real time      1.6653
    SETDIJ:  cpu time      0.1703: real time      0.1703
     EDDAV:  cpu time      0.3830: real time      0.3830
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0854
    MIXING:  cpu time      0.0800: real time      0.0800
    --------------------------------------------
      LOOP:  cpu time      2.3833: real time      2.3840

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3480245E-05  (-0.5911236E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332496 magnetization 

 Broyden mixing:
  rms(total) = 0.26147E-03    rms(broyden)= 0.26135E-03
  rms(prec ) = 0.30418E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5230
  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   =      -367.15156383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34630009
  PAW double counting   =       639.05250996     -640.71283620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79276076
  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      1.6642: real time      1.6644
    SETDIJ:  cpu time      0.1702: real time      0.1702
     EDDAV:  cpu time      0.3812: real time      0.3814
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0847: real time      0.0847
    MIXING:  cpu time      0.0806: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time      2.3810: real time      2.3814

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1187454E-05  (-0.8305264E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332486 magnetization 

 Broyden mixing:
  rms(total) = 0.16236E-03    rms(broyden)= 0.16235E-03
  rms(prec ) = 0.21201E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5972
  2.6230  0.9548  1.0387  1.7352  1.6344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79195319
  -Hartree energ DENC   =      -367.15155792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34629269
  PAW double counting   =       639.03710229     -640.69742338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79276560
  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      1.6635: real time      1.6635
    SETDIJ:  cpu time      0.1702: real time      0.1706
     EDDAV:  cpu time      0.4820: real time      0.4820
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0875: real time      0.0875
    MIXING:  cpu time      0.0809: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time      2.4841: real time      2.4845

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1983310E-05  (-0.3707253E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332497 magnetization 

 Broyden mixing:
  rms(total) = 0.40561E-04    rms(broyden)= 0.40508E-04
  rms(prec ) = 0.82786E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5674
  2.6349  1.9171  1.4604  1.4604  0.9658  0.9658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79195319
  -Hartree energ DENC   =      -367.15111070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626131
  PAW double counting   =       639.01735638     -640.67766599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79319490
  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      1.6607: real time      1.6607
    SETDIJ:  cpu time      0.1703: real time      0.1703
     EDDAV:  cpu time      0.4808: real time      0.4812
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0870: real time      0.0870
    MIXING:  cpu time      0.0817: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time      2.4806: real time      2.4810

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2513766E-05  (-0.1912414E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332501 magnetization 

 Broyden mixing:
  rms(total) = 0.35379E-04    rms(broyden)= 0.35374E-04
  rms(prec ) = 0.48829E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7613
  3.5555  2.5363  1.6900  1.6900  0.9895  0.9895  0.8781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79195319
  -Hartree energ DENC   =      -367.15102208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34625880
  PAW double counting   =       639.02020657     -640.68051705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79328265
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32464123 eV

  energy without entropy =      -19.32464123  energy(sigma->0) =      -19.32464123


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




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


    POTLOK:  cpu time      1.6586: real time      1.6587
    SETDIJ:  cpu time      0.1701: real time      0.1703
     EDDAV:  cpu time      0.3827: real time      0.3827
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0858: real time      0.0858
    MIXING:  cpu time      0.0824: real time      0.0824
    --------------------------------------------
      LOOP:  cpu time      2.3796: real time      2.3798

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1337462E-05  (-0.6151042E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332498 magnetization 

 Broyden mixing:
  rms(total) = 0.13902E-04    rms(broyden)= 0.13898E-04
  rms(prec ) = 0.23158E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9323
  5.0107  2.5606  1.8120  1.8120  1.3234  1.0086  1.0086  0.9220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79195319
  -Hartree energ DENC   =      -367.15109372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626394
  PAW double counting   =       639.02279079     -640.68310344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79321533
  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      1.6537: real time      1.6540
    SETDIJ:  cpu time      0.1702: real time      0.1702
     EDDAV:  cpu time      0.3788: real time      0.3788
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2027: real time      2.2030

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9863658E-06  (-0.2947271E-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   =      -367.15111904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626501
  PAW double counting   =       639.02460302     -640.68491665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79319107
  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:       -5.6634491889   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6923654238   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9710837651
 Fermi energy:        -5.3604010925

 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      0.0913: real time      0.0913
    FORLOC:  cpu time      0.1276: real time      0.1279
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1871: real time      0.1871
    FORCOR:  cpu time      1.6412: real time      1.6415
    FORHAR:  cpu time      0.3938: real time      0.3938
    MIXING:  cpu time      0.0859: real time      0.0859
    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    -267.05101  -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       1.83640     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 -.694E-11 -.165E+02   0.820E+02 -.401E-15 0.190E+02   -.802E+01 0.210E-10 -.187E+01   0.384E-06 0.405E-10 0.763E-05
   0.361E+02 -.631E+02 -.168E+02   -.413E+02 0.721E+02 0.194E+02   0.407E+01 -.713E+01 -.193E+01   -.438E-05 -.214E-04 -.938E-05
   0.361E+02 0.631E+02 -.168E+02   -.413E+02 -.721E+02 0.194E+02   0.407E+01 0.713E+01 -.193E+01   -.438E-05 0.214E-04 -.938E-05
   -.207E+00 -.185E-09 0.353E+02   0.483E+00 -.129E-13 -.579E+02   0.146E+00 -.182E-09 0.205E+02   -.308E-03 0.245E-09 -.876E-05
 -----------------------------------------------------------------------------------------------
   -.255E+00 -.234E-09 -.148E+02   -.594E-14 0.934E-15 0.000E+00   0.254E+00 -.173E-09 0.148E+02   -.316E-03 0.289E-09 -.199E-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      0.733940
      4.53013      4.18617      5.00000        -1.090947     -1.853045      0.733939
      4.99500      5.00000      4.75335         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 =-0.1063382E-02[-0.211E-02,-0.184E-04]  d Energy =-0.1065317E-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      1.8180: real time      1.8188


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


 stress matrix after NEB project (eV)
      1.83640     -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      0.0009: real time      0.0016
    WAVPRE:  cpu time      0.3386: real time      0.3387
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0069: real time      0.0069
     LOOP+:  cpu time     28.6482: real time     28.6556


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




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


    POTLOK:  cpu time      1.6669: real time      1.6669
    SETDIJ:  cpu time      0.1699: real time      0.1699
     EDDAV:  cpu time      0.2908: real time      0.2908
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0900: real time      0.0900
    MIXING:  cpu time      0.0779: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time      2.2956: real time      2.2956

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1108314E-03  (-0.4340796E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3331823 magnetization 

 Broyden mixing:
  rms(total) = 0.13700E-01    rms(broyden)= 0.13609E-01
  rms(prec ) = 0.16559E-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   =      -367.14798241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34611233
  PAW double counting   =       639.02452226     -640.68483502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79618047
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32475339 eV

  energy without entropy =      -19.32475339  energy(sigma->0) =      -19.32475339


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




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


    POTLOK:  cpu time      1.6642: real time      1.6646
    SETDIJ:  cpu time      0.1701: real time      0.1701
     EDDAV:  cpu time      0.3843: real time      0.3846
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0855: real time      0.0855
    MIXING:  cpu time      0.0787: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time      2.3829: real time      2.3836

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1883118E-04  (-0.4801127E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3333122 magnetization 

 Broyden mixing:
  rms(total) = 0.89258E-02    rms(broyden)= 0.89164E-02
  rms(prec ) = 0.10891E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3232
  1.3232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.14016903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34573926
  PAW double counting   =       639.32230267     -640.98253950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.80371554
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32477223 eV

  energy without entropy =      -19.32477223  energy(sigma->0) =      -19.32477223


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




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


    POTLOK:  cpu time      1.6642: real time      1.6645
    SETDIJ:  cpu time      0.1703: real time      0.1703
     EDDAV:  cpu time      0.2866: real time      0.2866
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0854
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.2856: real time      2.2860

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1551355E-03  (-0.5143865E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332323 magnetization 

 Broyden mixing:
  rms(total) = 0.26670E-02    rms(broyden)= 0.26640E-02
  rms(prec ) = 0.30296E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5080
  1.1287  1.8873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.15662469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34660951
  PAW double counting   =       639.18253412     -640.84294585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.78780009
  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      1.6596: real time      1.6596
    SETDIJ:  cpu time      0.1704: real time      0.1704
     EDDAV:  cpu time      0.3808: real time      0.3808
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0863: real time      0.0863
    MIXING:  cpu time      0.0798: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time      2.3770: real time      2.3770

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1649255E-04  (-0.1057829E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332328 magnetization 

 Broyden mixing:
  rms(total) = 0.79121E-03    rms(broyden)= 0.79004E-03
  rms(prec ) = 0.92326E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5307
  2.2501  1.1711  1.1711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.15557979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34653760
  PAW double counting   =       639.06204278     -640.72238251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.78886158
  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      1.6599: real time      1.6599
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.3807: real time      0.3811
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0858: real time      0.0858
    MIXING:  cpu time      0.0801: real time      0.0801
    --------------------------------------------
      LOOP:  cpu time      2.3771: real time      2.3775

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7236516E-05  (-0.3825482E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332538 magnetization 

 Broyden mixing:
  rms(total) = 0.40459E-03    rms(broyden)= 0.40441E-03
  rms(prec ) = 0.52102E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5236
  2.3260  0.9505  1.4090  1.4090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.15032999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34623295
  PAW double counting   =       639.03849609     -640.69878935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79386044
  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      1.6605: real time      1.6607
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.4783: real time      0.4783
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0856: real time      0.0856
    MIXING:  cpu time      0.0809: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time      2.4758: real time      2.4760

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4145299E-05  (-0.6508232E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332499 magnetization 

 Broyden mixing:
  rms(total) = 0.14271E-03    rms(broyden)= 0.14267E-03
  rms(prec ) = 0.24491E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5375
  2.5855  1.5460  1.5460  1.0049  1.0049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.15127406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34628540
  PAW double counting   =       639.02855886     -640.68886825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79295684
  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      1.6621: real time      1.6626
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.4814: real time      0.4817
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0878: real time      0.0878
    MIXING:  cpu time      0.0811: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time      2.4830: real time      2.4838

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4325511E-05  (-0.2740202E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332488 magnetization 

 Broyden mixing:
  rms(total) = 0.48448E-04    rms(broyden)= 0.48428E-04
  rms(prec ) = 0.14784E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5582
  2.6649  1.9601  1.3821  1.3821  0.9800  0.9800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.15144374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34629547
  PAW double counting   =       639.02535586     -640.68566927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79279752
  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      1.6538: real time      1.6542
    SETDIJ:  cpu time      0.1706: real time      0.1706
     EDDAV:  cpu time      0.4791: real time      0.4791
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0883: real time      0.0883
    MIXING:  cpu time      0.0815: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time      2.4734: real time      2.4738

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7697881E-05  (-0.5544241E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332523 magnetization 

 Broyden mixing:
  rms(total) = 0.43961E-04    rms(broyden)= 0.43953E-04
  rms(prec ) = 0.84765E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6615
  3.1403  2.5218  1.5419  1.5419  0.9890  0.9890  0.9064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.15053700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34624231
  PAW double counting   =       639.01781627     -640.67811824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79367024
  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      1.6515: real time      1.6515
    SETDIJ:  cpu time      0.1706: real time      0.1706
     EDDAV:  cpu time      0.4791: real time      0.4795
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0835: real time      0.0835
    MIXING:  cpu time      0.0825: real time      0.0825
    --------------------------------------------
      LOOP:  cpu time      2.4672: real time      2.4676

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3116933E-05  (-0.1573441E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332493 magnetization 

 Broyden mixing:
  rms(total) = 0.19343E-04    rms(broyden)= 0.19326E-04
  rms(prec ) = 0.43897E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8706
  4.8662  2.5602  1.7285  1.4173  1.4173  1.0024  1.0024  0.9706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.15108939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34627093
  PAW double counting   =       639.01779155     -640.67809942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79314369
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32466011 eV

  energy without entropy =      -19.32466011  energy(sigma->0) =      -19.32466011


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




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


    POTLOK:  cpu time      1.6360: real time      1.6360
    SETDIJ:  cpu time      0.1707: real time      0.1710
     EDDAV:  cpu time      0.3825: real time      0.3825
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0832: real time      0.0832
    MIXING:  cpu time      0.0828: real time      0.0828
    --------------------------------------------
      LOOP:  cpu time      2.3552: real time      2.3556

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2458419E-05  (-0.1051481E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332490 magnetization 

 Broyden mixing:
  rms(total) = 0.16312E-04    rms(broyden)= 0.16303E-04
  rms(prec ) = 0.28609E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0603
  6.2659  2.7888  2.4449  1.5406  1.5406  1.0091  1.0091  1.0027  0.9409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79184792
  -Hartree energ DENC   =      -367.15110067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34627010
  PAW double counting   =       639.01976240     -640.68007115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79313315
  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      1.6410: real time      1.6410
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.3807: real time      0.3807
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0826: real time      0.0826
    MIXING:  cpu time      0.0841: real time      0.0841
    --------------------------------------------
      LOOP:  cpu time      2.3589: real time      2.3590

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1486576E-05  (-0.5608431E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332493 magnetization 

 Broyden mixing:
  rms(total) = 0.77930E-05    rms(broyden)= 0.77906E-05
  rms(prec ) = 0.12565E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2795
  7.2931  3.3973  2.5779  2.5282  1.5663  1.4642  0.9348  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   =      -367.15100244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626403
  PAW double counting   =       639.02247131     -640.68278059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79322627
  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      1.6422: real time      1.6422
    SETDIJ:  cpu time      0.1698: real time      0.1698
     EDDAV:  cpu time      0.3669: real time      0.3675
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1790: real time      2.1796

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6605649E-06  (-0.2021897E-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   =      -367.15099045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626348
  PAW double counting   =       639.02163516     -640.68194470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79323812
  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:       -5.6634495795   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6937884257   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9696611538
 Fermi energy:        -5.3619841494

 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      0.0882: real time      0.0882
    FORLOC:  cpu time      0.1277: real time      0.1277
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1873: real time      0.1874
    FORCOR:  cpu time      1.6601: real time      1.6603
    FORHAR:  cpu time      0.4023: real time      0.4023
    MIXING:  cpu time      0.0872: real time      0.0872
    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 -.824E-11 -.169E+02   0.834E+02 -.403E-15 0.196E+02   -.828E+01 -.596E-11 -.195E+01   -.145E-05 0.789E-11 0.280E-05
   0.365E+02 -.625E+02 -.166E+02   -.415E+02 0.712E+02 0.191E+02   0.408E+01 -.698E+01 -.189E+01   0.483E-05 -.702E-05 0.947E-06
   0.365E+02 0.625E+02 -.166E+02   -.415E+02 -.712E+02 0.191E+02   0.408E+01 0.698E+01 -.189E+01   0.483E-05 0.702E-05 0.947E-06
   0.194E+00 -.562E-10 0.353E+02   -.476E+00 -.128E-13 -.579E+02   -.142E+00 -.664E-10 0.205E+02   -.733E-04 0.756E-10 0.363E-04
 -----------------------------------------------------------------------------------------------
   0.259E+00 -.676E-10 -.148E+02   0.128E-14 0.975E-15 0.000E+00   -.260E+00 -.646E-10 0.148E+02   -.650E-04 0.853E-10 0.410E-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      4.75335        -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 =-0.9036293E-05[-0.423E-02, 0.422E-02]  d Energy = 0.2116093E-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      1.8434: real time      1.8440


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


 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    2.875387    2.167521


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


      MLFF:  cpu time      0.0008: real time      0.0015
    WAVPRE:  cpu time      0.3375: real time      0.3375
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0069: real time      0.0069
     LOOP+:  cpu time     33.4389: real time     33.4455


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




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


    POTLOK:  cpu time      1.6677: real time      1.6678
    SETDIJ:  cpu time      0.1700: real time      0.1706
     EDDAV:  cpu time      0.2836: real time      0.2836
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0869: real time      0.0869
    MIXING:  cpu time      0.0780: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time      2.2865: real time      2.2871

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5012295E-04  (-0.2172982E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3333095 magnetization 

 Broyden mixing:
  rms(total) = 0.98197E-02    rms(broyden)= 0.97559E-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   =      -367.14952914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34618833
  PAW double counting   =       639.02164376     -640.68195281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79472687
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32471417 eV

  energy without entropy =      -19.32471417  energy(sigma->0) =      -19.32471417


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




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


    POTLOK:  cpu time      1.6564: real time      1.6570
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.3826: real time      0.3826
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0889: real time      0.0889
    MIXING:  cpu time      0.0787: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time      2.3775: real time      2.3781

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1389222E-04  (-0.2315073E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332565 magnetization 

 Broyden mixing:
  rms(total) = 0.62423E-02    rms(broyden)= 0.62352E-02
  rms(prec ) = 0.76022E-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   =      -367.15175593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34639315
  PAW double counting   =       639.12427054     -640.78465534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79261524
  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      1.6659: real time      1.6659
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.3822: real time      0.3830
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0884: real time      0.0884
    MIXING:  cpu time      0.0792: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time      2.3866: real time      2.3875

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7456318E-04  (-0.2742252E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332396 magnetization 

 Broyden mixing:
  rms(total) = 0.17267E-02    rms(broyden)= 0.17238E-02
  rms(prec ) = 0.19402E-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   =      -367.15249454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34638125
  PAW double counting   =       639.06991552     -640.73026809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79182241
  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      1.6620: real time      1.6620
    SETDIJ:  cpu time      0.1710: real time      0.1716
     EDDAV:  cpu time      0.3828: real time      0.3828
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0867: real time      0.0867
    MIXING:  cpu time      0.0798: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time      2.3824: real time      2.3830

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1002548E-04  (-0.4231827E-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=   1.4851
  2.2038  1.1258  1.1258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15248800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34635462
  PAW double counting   =       639.01252913     -640.67284297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79185108
  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      1.6479: real time      1.6485
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.3798: real time      0.3798
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0883: real time      0.0883
    MIXING:  cpu time      0.0802: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time      2.3679: real time      2.3685

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4626641E-05  (-0.1082055E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332514 magnetization 

 Broyden mixing:
  rms(total) = 0.29218E-03    rms(broyden)= 0.29212E-03
  rms(prec ) = 0.37688E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5777
  2.5480  0.8975  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   =      -367.15067721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34624866
  PAW double counting   =       639.02267194     -640.68297412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79357218
  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      1.6488: real time      1.6490
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.4756: real time      0.4762
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0877: real time      0.0877
    MIXING:  cpu time      0.0809: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time      2.4650: real time      2.4658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2712346E-05  (-0.3494375E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332505 magnetization 

 Broyden mixing:
  rms(total) = 0.72807E-04    rms(broyden)= 0.72757E-04
  rms(prec ) = 0.14766E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5375
  2.5880  1.8174  1.2162  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   =      -367.15102833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626684
  PAW double counting   =       639.02679683     -640.68710792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79323305
  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      1.6459: real time      1.6463
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.4810: real time      0.4810
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0883: real time      0.0883
    MIXING:  cpu time      0.0812: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time      2.4681: real time      2.4685

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2348832E-05  (-0.1504320E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332492 magnetization 

 Broyden mixing:
  rms(total) = 0.35986E-04    rms(broyden)= 0.35967E-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  1.5742  1.3760  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   =      -367.15128854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34628056
  PAW double counting   =       639.02699985     -640.68731411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79298575
  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      1.6408: real time      1.6410
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.4811: real time      0.4816
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0883: real time      0.0883
    MIXING:  cpu time      0.0819: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time      2.4639: real time      2.4645

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4719339E-05  (-0.4208680E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332503 magnetization 

 Broyden mixing:
  rms(total) = 0.24588E-04    rms(broyden)= 0.24568E-04
  rms(prec ) = 0.45357E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7229
  3.6939  2.5375  1.6135  1.4576  0.9662  0.9662  0.8255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79190055
  -Hartree energ DENC   =      -367.15095979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34625937
  PAW double counting   =       639.01903053     -640.67933853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79330428
  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      1.6439: real time      1.6445
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.3854: real time      0.3854
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0868: real time      0.0868
    MIXING:  cpu time      0.0825: real time      0.0825
    --------------------------------------------
      LOOP:  cpu time      2.3704: real time      2.3710

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1167676E-05  (-0.3323796E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332498 magnetization 

 Broyden mixing:
  rms(total) = 0.13851E-04    rms(broyden)= 0.13850E-04
  rms(prec ) = 0.30352E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9491
  5.0591  2.5955  1.8910  1.8119  1.3331  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   =      -367.15101383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626180
  PAW double counting   =       639.01951645     -640.67982567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79325262
  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      1.6478: real time      1.6479
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.3837: real time      0.3837
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0871: real time      0.0876
    MIXING:  cpu time      0.0832: real time      0.0832
    --------------------------------------------
      LOOP:  cpu time      2.3729: real time      2.3734

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1763110E-05  (-0.7573647E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332492 magnetization 

 Broyden mixing:
  rms(total) = 0.64011E-05    rms(broyden)= 0.63989E-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  2.7719  2.4913  1.6330  1.3947  1.0444  1.0444  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   =      -367.15109663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626615
  PAW double counting   =       639.02271131     -640.68302296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79317349
  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      1.6397: real time      1.6397
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.3753: real time      0.3761
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1860: real time      2.1868

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5794331E-06  (-0.1245574E-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   =      -367.15099983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34626090
  PAW double counting   =       639.02331643     -640.68362741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79326629
  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:       -5.6634547775   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6931806458   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9702741317
 Fermi energy:        -5.3609002899

 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      0.0916: real time      0.0916
    FORLOC:  cpu time      0.1275: real time      0.1275
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1881: real time      0.1881
    FORCOR:  cpu time      1.6391: real time      1.6395
    FORHAR:  cpu time      0.3953: real time      0.3953
    MIXING:  cpu time      0.0867: real time      0.0867
    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 -.167E+02   0.827E+02 0.391E+00 0.193E+02   -.815E+01 -.518E-01 -.191E+01   0.317E-05 -.267E-05 -.508E-06
   0.360E+02 -.627E+02 -.165E+02   -.409E+02 0.712E+02 0.190E+02   0.400E+01 -.697E+01 -.187E+01   -.415E-05 0.431E-05 0.388E-06
   0.366E+02 0.630E+02 -.168E+02   -.419E+02 -.721E+02 0.195E+02   0.415E+01 0.714E+01 -.195E+01   0.315E-05 -.167E-05 -.278E-05
   -.173E-01 -.201E+00 0.353E+02   0.242E-01 0.480E+00 -.579E+02   0.137E-02 0.144E+00 0.205E+02   -.432E-04 -.103E-03 -.306E-04
 -----------------------------------------------------------------------------------------------
   -.812E-03 -.257E+00 -.148E+02   0.841E-14 0.883E-14 -.711E-14   0.473E-03 0.257E+00 0.148E+02   -.410E-04 -.103E-03 -.335E-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      0.764525
      5.00000      4.99500      4.75335         0.008306      0.422779     -2.080692
 -----------------------------------------------------------------------------------
    total drift:                               -0.000380     -0.000190     -0.000175


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



  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 =-0.1903041E-04[-0.216E-02, 0.212E-02]  d Energy =-0.1105016E-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      1.8296: real time      1.8296


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


 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      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.3374: real time      0.3377
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0069: real time      0.0069
     LOOP+:  cpu time     31.0182: real time     31.0272


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




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


    POTLOK:  cpu time      1.6673: real time      1.6673
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.2830: real time      0.2835
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0883: real time      0.0883
    MIXING:  cpu time      0.0781: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time      2.2876: real time      2.2881

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9648625E-04  (-0.4341014E-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   =      -367.14805152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34611439
  PAW double counting   =       639.02325291     -640.68356404
  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  =       -19.32474957 eV

  energy without entropy =      -19.32474957  energy(sigma->0) =      -19.32474957


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




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


    POTLOK:  cpu time      1.6590: real time      1.6593
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.4800: real time      0.4801
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0854
    MIXING:  cpu time      0.0785: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time      2.4740: real time      2.4742

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2277131E-04  (-0.4735021E-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   =      -367.14093461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34579478
  PAW double counting   =       639.06202344     -640.72224125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.80307725
  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      1.6664: real time      1.6669
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.3816: real time      0.3820
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0851
    MIXING:  cpu time      0.0791: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time      2.3831: real time      2.3841

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1645985E-03  (-0.5514184E-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 ) = 0.28922E-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   =      -367.15706128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34662453
  PAW double counting   =       639.05704354     -640.71744612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.78743095
  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      1.6635: real time      1.6635
    SETDIJ:  cpu time      0.1711: real time      0.1714
     EDDAV:  cpu time      0.2856: real time      0.2856
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0864: real time      0.0864
    MIXING:  cpu time      0.0794: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time      2.2859: real time      2.2863

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1410774E-04  (-0.7766560E-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   =      -367.15323143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34640577
  PAW double counting   =       639.01871559     -640.67903179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79114253
  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      1.6579: real time      1.6585
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.3802: real time      0.3802
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0855: real time      0.0855
    MIXING:  cpu time      0.0799: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time      2.3750: real time      2.3757

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7812981E-05  (-0.3311497E-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   =      -367.15138357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34629474
  PAW double counting   =       639.02268747     -640.68299642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79289445
  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      1.6610: real time      1.6614
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.4782: real time      0.4788
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0852
    MIXING:  cpu time      0.0808: real time      0.0808
    --------------------------------------------
      LOOP:  cpu time      2.4763: real time      2.4773

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5531866E-05  (-0.8597410E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332482 magnetization 

 Broyden mixing:
  rms(total) = 0.10217E-03    rms(broyden)= 0.10212E-03
  rms(prec ) = 0.20549E-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   =      -367.15169159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34630659
  PAW double counting   =       639.02556862     -640.68588710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79259426
  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      1.6628: real time      1.6634
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.4837: real time      0.4838
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0851
    MIXING:  cpu time      0.0810: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time      2.4835: real time      2.4841

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3875506E-05  (-0.2366696E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332493 magnetization 

 Broyden mixing:
  rms(total) = 0.48343E-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
  2.7232  2.2418  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   =      -367.15139291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34628871
  PAW double counting   =       639.02482949     -640.68514406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79288284
  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      1.6581: real time      1.6583
    SETDIJ:  cpu time      0.1706: real time      0.1706
     EDDAV:  cpu time      0.4793: real time      0.4800
       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      0.0818
    --------------------------------------------
      LOOP:  cpu time      2.4748: real time      2.4756

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8635698E-05  (-0.8556691E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332520 magnetization 

 Broyden mixing:
  rms(total) = 0.35715E-04    rms(broyden)= 0.35705E-04
  rms(prec ) = 0.68323E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7362
  3.5526  2.5533  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   =      -367.15063440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34624344
  PAW double counting   =       639.02191146     -640.68221491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79361584
  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      1.6604: real time      1.6608
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.4801: real time      0.4801
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0844: real time      0.0844
    MIXING:  cpu time      0.0821: real time      0.0821
    --------------------------------------------
      LOOP:  cpu time      2.4778: real time      2.4782

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2487334E-05  (-0.1238436E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332489 magnetization 

 Broyden mixing:
  rms(total) = 0.18556E-04    rms(broyden)= 0.18544E-04
  rms(prec ) = 0.39351E-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   =      -367.15123335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34627476
  PAW double counting   =       639.02174933     -640.68206012
  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      1.6597: real time      1.6599
    SETDIJ:  cpu time      0.1706: real time      0.1706
     EDDAV:  cpu time      0.2881: real time      0.2887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0853: real time      0.0853
    MIXING:  cpu time      0.0830: real time      0.0830
    --------------------------------------------
      LOOP:  cpu time      2.2869: real time      2.2877

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2052177E-05  (-0.8603708E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332491 magnetization 

 Broyden mixing:
  rms(total) = 0.17359E-04    rms(broyden)= 0.17355E-04
  rms(prec ) = 0.28256E-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   =       639.02211715     -640.68242865
  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      1.6500: real time      1.6500
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.2871: real time      0.2876
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0848: real time      0.0848
    MIXING:  cpu time      0.0835: real time      0.0835
    --------------------------------------------
      LOOP:  cpu time      2.2764: real time      2.2769

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1088785E-05  (-0.3776469E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332496 magnetization 

 Broyden mixing:
  rms(total) = 0.89481E-05    rms(broyden)= 0.89449E-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  2.1982  2.1982  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   =       639.02278132     -640.68309268
  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      1.6571: real time      1.6578
    SETDIJ:  cpu time      0.1706: real time      0.1706
     EDDAV:  cpu time      0.2762: real time      0.2762
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1039: real time      2.1046

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5592948E-06  (-0.1266237E-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   =       639.02300479     -640.68331587
  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:       -5.6634553970   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6935324858   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9699229112
 Fermi energy:        -5.3612642643

 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      0.0902: real time      0.0902
    FORLOC:  cpu time      0.1278: real time      0.1278
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1873: real time      0.1873
    FORCOR:  cpu time      1.6586: real time      1.6586
    FORHAR:  cpu time      0.4022: real time      0.4022
    MIXING:  cpu time      0.0873: real time      0.0873
    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 -.167E+02   0.827E+02 -.391E+00 0.193E+02   -.815E+01 0.518E-01 -.191E+01   0.211E-05 0.158E-04 -.182E-05
   0.366E+02 -.630E+02 -.168E+02   -.419E+02 0.721E+02 0.195E+02   0.415E+01 -.714E+01 -.195E+01   0.596E-05 0.656E-05 -.456E-05
   0.360E+02 0.627E+02 -.165E+02   -.409E+02 -.712E+02 0.190E+02   0.400E+01 0.697E+01 -.187E+01   -.784E-05 0.180E-05 0.112E-05
   -.174E-01 0.201E+00 0.353E+02   0.242E-01 -.480E+00 -.579E+02   0.134E-02 -.144E+00 0.205E+02   0.474E-05 0.107E-03 -.289E-04
 -----------------------------------------------------------------------------------------------
   -.852E-03 0.257E+00 -.148E+02   0.226E-13 0.322E-14 -.711E-14   0.451E-03 -.257E+00 0.148E+02   0.496E-05 0.132E-03 -.342E-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      4.75335         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 =-0.9007689E-07[-0.423E-02, 0.423E-02]  d Energy = 0.2310092E-06-0.321E-06
 d Force = 0.6461845E-16[-0.480E-02, 0.480E-02]  d Ewald  = 0.5684342E-13-0.568E-13
 


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


    POTLOK:  cpu time      1.8444: real time      1.8445


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


 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      0.0008: real time      0.0014
    WAVPRE:  cpu time      0.3374: real time      0.3374
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0069: real time      0.0069
     LOOP+:  cpu time     33.3878: real time     33.3967


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




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


    POTLOK:  cpu time      1.6688: real time      1.6693
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.2820: real time      0.2820
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0881: real time      0.0881
    MIXING:  cpu time      0.0778: real time      0.0778
    --------------------------------------------
      LOOP:  cpu time      2.2875: real time      2.2880

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1141680E-01  (-0.2218750E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3320019 magnetization 

 Broyden mixing:
  rms(total) = 0.92137E-02    rms(broyden)= 0.90611E-02
  rms(prec ) = 0.11129E-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   =      -367.03439590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34067824
  PAW double counting   =       639.02309080     -640.68340186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.62276641
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33607013 eV

  energy without entropy =      -19.33607013  energy(sigma->0) =      -19.33607013


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




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


    POTLOK:  cpu time      1.6628: real time      1.6633
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.3810: real time      0.3815
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0859: real time      0.0859
    MIXING:  cpu time      0.0788: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time      2.3795: real time      2.3805

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5289031E-05  (-0.2417061E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322783 magnetization 

 Broyden mixing:
  rms(total) = 0.59152E-02    rms(broyden)= 0.59067E-02
  rms(prec ) = 0.72332E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0880
  1.0880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.93850402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33520488
  PAW double counting   =       638.55215770     -640.21085481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.71480418
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33607542 eV

  energy without entropy =      -19.33607542  energy(sigma->0) =      -19.33607542


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




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


    POTLOK:  cpu time      1.6731: real time      1.6732
    SETDIJ:  cpu time      0.1717: real time      0.1720
     EDDAV:  cpu time      0.3815: real time      0.3815
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0849
    MIXING:  cpu time      0.0789: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      2.3902: real time      2.3906

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5814610E-04  (-0.1313544E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322777 magnetization 

 Broyden mixing:
  rms(total) = 0.27008E-02    rms(broyden)= 0.26999E-02
  rms(prec ) = 0.32250E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5386
  1.0171  2.0601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.92736176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33443106
  PAW double counting   =       638.01542010     -639.67339792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.72583376
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33601727 eV

  energy without entropy =      -19.33601727  energy(sigma->0) =      -19.33601727


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




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


    POTLOK:  cpu time      1.6565: real time      1.6568
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.4776: real time      0.4776
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0847: real time      0.0850
    MIXING:  cpu time      0.0794: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time      2.4694: real time      2.4701

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6380850E-05  (-0.8571543E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322742 magnetization 

 Broyden mixing:
  rms(total) = 0.85973E-03    rms(broyden)= 0.85933E-03
  rms(prec ) = 0.98226E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2082
  2.0294  1.0388  0.5565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.91822093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33379501
  PAW double counting   =       637.49221430     -639.14955898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73497805
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33602365 eV

  energy without entropy =      -19.33602365  energy(sigma->0) =      -19.33602365


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




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


    POTLOK:  cpu time      1.6532: real time      1.6533
    SETDIJ:  cpu time      0.1719: real time      0.1719
     EDDAV:  cpu time      0.4735: real time      0.4739
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0761: real time      0.0762
    MIXING:  cpu time      0.0797: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.4546: real time      2.4550

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2001212E-05  (-0.6068008E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322778 magnetization 

 Broyden mixing:
  rms(total) = 0.47570E-03    rms(broyden)= 0.47559E-03
  rms(prec ) = 0.59857E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4639
  2.3238  0.8389  1.3465  1.3465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.91965215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33385881
  PAW double counting   =       637.35913174     -639.01642690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73366216
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33602565 eV

  energy without entropy =      -19.33602565  energy(sigma->0) =      -19.33602565


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




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


    POTLOK:  cpu time      1.5674: real time      1.5680
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.4612: real time      0.4612
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0757: real time      0.0757
    MIXING:  cpu time      0.0803: real time      0.0803
    --------------------------------------------
      LOOP:  cpu time      2.3555: real time      2.3562

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2946232E-05  (-0.3744665E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322803 magnetization 

 Broyden mixing:
  rms(total) = 0.13811E-03    rms(broyden)= 0.13810E-03
  rms(prec ) = 0.26255E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4872
  2.5307  1.8981  0.8369  1.0853  1.0853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.91675650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33367585
  PAW double counting   =       637.20478407     -638.86197268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73648434
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33602860 eV

  energy without entropy =      -19.33602860  energy(sigma->0) =      -19.33602860


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




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


    POTLOK:  cpu time      1.5655: real time      1.5659
    SETDIJ:  cpu time      0.1702: real time      0.1702
     EDDAV:  cpu time      0.4650: real time      0.4654
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0810: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time      2.3596: real time      2.3604

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3093478E-05  (-0.3553417E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322779 magnetization 

 Broyden mixing:
  rms(total) = 0.77204E-04    rms(broyden)= 0.77188E-04
  rms(prec ) = 0.17064E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4954
  2.6100  1.7793  0.8509  1.3294  1.3294  1.0735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.91646190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33366493
  PAW double counting   =       637.15194723     -638.80912336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73678360
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33603169 eV

  energy without entropy =      -19.33603169  energy(sigma->0) =      -19.33603169


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




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


    POTLOK:  cpu time      1.5659: real time      1.5659
    SETDIJ:  cpu time      0.1704: real time      0.1709
     EDDAV:  cpu time      0.4653: real time      0.4653
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0814: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time      2.3620: real time      2.3626

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5977415E-05  (-0.8056042E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322755 magnetization 

 Broyden mixing:
  rms(total) = 0.57584E-04    rms(broyden)= 0.57564E-04
  rms(prec ) = 0.90064E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6798
  3.5383  2.4462  1.6920  1.3148  1.1089  0.8292  0.8292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.91556998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33364590
  PAW double counting   =       637.15060919     -638.80778094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73766685
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33603767 eV

  energy without entropy =      -19.33603767  energy(sigma->0) =      -19.33603767


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




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


    POTLOK:  cpu time      1.5670: real time      1.5674
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.4660: real time      0.4660
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0820: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time      2.3631: real time      2.3635

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2411398E-05  (-0.1694440E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322774 magnetization 

 Broyden mixing:
  rms(total) = 0.47925E-04    rms(broyden)= 0.47923E-04
  rms(prec ) = 0.65049E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7418
  4.4866  2.5364  1.7038  0.8383  1.1310  1.1310  1.0537  1.0537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.91494526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33362128
  PAW double counting   =       637.15789855     -638.81507227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73826738
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33604008 eV

  energy without entropy =      -19.33604008  energy(sigma->0) =      -19.33604008


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




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


    POTLOK:  cpu time      1.5675: real time      1.5679
    SETDIJ:  cpu time      0.1704: real time      0.1704
     EDDAV:  cpu time      0.3728: real time      0.3733
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0827: real time      0.0827
    --------------------------------------------
      LOOP:  cpu time      2.2712: real time      2.2721

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1448311E-05  (-0.5001889E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322783 magnetization 

 Broyden mixing:
  rms(total) = 0.20984E-04    rms(broyden)= 0.20981E-04
  rms(prec ) = 0.36473E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0551
  6.1747  2.9001  2.4776  1.6396  1.3993  1.1363  0.8686  0.9497  0.9497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.91476403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33361052
  PAW double counting   =       637.16813020     -638.82530989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73843333
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33604153 eV

  energy without entropy =      -19.33604153  energy(sigma->0) =      -19.33604153


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




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


    POTLOK:  cpu time      1.5695: real time      1.5696
    SETDIJ:  cpu time      0.1704: real time      0.1710
     EDDAV:  cpu time      0.3733: real time      0.3733
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0834: real time      0.0834
    --------------------------------------------
      LOOP:  cpu time      2.2764: real time      2.2770

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2402104E-05  (-0.2085234E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322788 magnetization 

 Broyden mixing:
  rms(total) = 0.24547E-04    rms(broyden)= 0.24546E-04
  rms(prec ) = 0.27458E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0784
  6.8787  2.9085  2.4903  1.8544  1.3861  1.3861  0.8781  0.8781  1.0617  1.0617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.91462164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33359918
  PAW double counting   =       637.18166590     -638.83885290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73855947
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33604393 eV

  energy without entropy =      -19.33604393  energy(sigma->0) =      -19.33604393


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




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


    POTLOK:  cpu time      1.5834: real time      1.5838
    SETDIJ:  cpu time      0.1704: real time      0.1704
     EDDAV:  cpu time      0.4548: real time      0.4548
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2087: real time      2.2091

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4949412E-06  (-0.1101760E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3322788 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.49896301
  -Hartree energ DENC   =      -366.91467137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.33360331
  PAW double counting   =       637.17411445     -638.83129743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73851838
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33604443 eV

  energy without entropy =      -19.33604443  energy(sigma->0) =      -19.33604443


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




 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 :  -5.4374     XC(G=0):  -0.6537     alpha+bet : -0.1697

 val. band max:       -5.6748726799   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6964658776   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9784068024
 Fermi energy:        -5.4374056168

 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      -0.6965      0.00000
      6       0.7857      0.00000
      7       0.9136      0.00000
      8       0.9215      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      0.0893: real time      0.0893
    FORLOC:  cpu time      0.1276: real time      0.1276
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1871: real time      0.1871
    FORCOR:  cpu time      1.6522: real time      1.6523
    FORHAR:  cpu time      0.3994: real time      0.3994
    MIXING:  cpu time      0.0866: real time      0.0866
    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   128.56027   128.56068   109.79388    -0.00000     0.00000    -0.00178
  E(xc)     -31.24122   -31.24124   -31.59494     0.00000    -0.00000     0.00000
  Local    -267.20783  -267.20520  -175.73198     0.00000    -0.00001     0.00393
  n-local   -23.78301   -23.78062   -25.60455     0.00000     0.00000    -0.00039
  augment     1.20306     1.20301     2.01472    -0.00000    -0.00000    -0.00001
  Kinetic   120.41524   120.41600   149.49074    -0.00000    -0.00000     0.00030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.91720     1.92416    -0.38283    -0.00000    -0.00001    -0.00047
  in kB       3.07170     3.08284    -0.61337    -0.00000    -0.00001    -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 -.117E-04 -.170E+02   0.824E+02 -.401E-15 0.196E+02   -.810E+01 -.209E-05 -.194E+01   0.103E-04 0.991E-05 0.102E-04
   0.362E+02 -.627E+02 -.170E+02   -.412E+02 0.714E+02 0.196E+02   0.405E+01 -.702E+01 -.194E+01   -.854E-06 0.111E-04 0.556E-05
   0.362E+02 0.627E+02 -.170E+02   -.412E+02 -.714E+02 0.196E+02   0.405E+01 0.702E+01 -.194E+01   -.968E-05 -.845E-05 0.124E-04
   -.121E-01 -.126E-03 0.359E+02   0.140E-01 0.257E-13 -.588E+02   0.168E-02 -.370E-04 0.209E+02   0.504E-05 0.142E-03 0.111E-03
 -----------------------------------------------------------------------------------------------
   0.678E-03 -.135E-03 -.151E+02   -.468E-14 -.310E-14 0.000E+00   -.108E-02 -.362E-04 0.151E+02   0.483E-05 0.155E-03 0.139E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         1.955510      0.000000      0.684482
      4.53013      5.81383      5.00000        -0.979591      1.696600      0.684838
      4.53013      4.18617      5.00000        -0.979582     -1.696584      0.684837
      5.00000      5.00000      4.74835         0.003663     -0.000017     -2.054156
 -----------------------------------------------------------------------------------
    total drift:                               -0.000393     -0.000017     -0.000045


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.33604443 eV

  energy  without entropy=      -19.33604443  energy(sigma->0) =      -19.33604443
 d Force = 0.1139414E-01[ 0.103E-01, 0.125E-01]  d Energy = 0.1139054E-01 0.360E-05
 d Force = 0.2929401E+00[ 0.294E+00, 0.292E+00]  d Ewald  = 0.2929375E+00 0.256E-05
 


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


    POTLOK:  cpu time      1.8215: real time      1.8215


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


 stress matrix after NEB project (eV)
      1.91720     -0.00000     -0.00047
     -0.00000      1.92416     -0.00001
     -0.00047     -0.00001     -0.38283
  FORCES: max atom, RMS     2.054159    1.027080
  FORCE total and by dimension    2.054159    2.054156
  Stress total and by dimension    2.743101    1.924155


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


      MLFF:  cpu time      0.0009: real time      0.0016
    WAVPRE:  cpu time      0.3378: real time      0.3378
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0069: real time      0.0069
     LOOP+:  cpu time     33.0747: real time     33.0836


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




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


    POTLOK:  cpu time      1.6657: real time      1.6657
    SETDIJ:  cpu time      0.1706: real time      0.1706
     EDDAV:  cpu time      0.2831: real time      0.2831
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0873: real time      0.0873
    MIXING:  cpu time      0.0778: real time      0.0778
    --------------------------------------------
      LOOP:  cpu time      2.2846: real time      2.2847

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2072859E-01  (-0.4547302E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3345387 magnetization 

 Broyden mixing:
  rms(total) = 0.12245E-01    rms(broyden)= 0.11905E-01
  rms(prec ) = 0.14726E-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   =      -367.14141635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34439792
  PAW double counting   =       637.17098479     -638.82816620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.08058995
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31531535 eV

  energy without entropy =      -19.31531535  energy(sigma->0) =      -19.31531535


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




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


    POTLOK:  cpu time      1.6591: real time      1.6597
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.3823: real time      0.3828
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0843: real time      0.0843
    MIXING:  cpu time      0.0789: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      2.3754: real time      2.3766

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1488690E-04  (-0.4166357E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3343042 magnetization 

 Broyden mixing:
  rms(total) = 0.76345E-02    rms(broyden)= 0.76162E-02
  rms(prec ) = 0.93202E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9905
  0.9905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.30673695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35390469
  PAW double counting   =       637.87976970     -639.53985112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.92186123
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31530046 eV

  energy without entropy =      -19.31530046  energy(sigma->0) =      -19.31530046


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




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


    POTLOK:  cpu time      1.6490: real time      1.6490
    SETDIJ:  cpu time      0.1712: real time      0.1716
     EDDAV:  cpu time      0.3822: real time      0.3822
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0835: real time      0.0835
    MIXING:  cpu time      0.0791: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time      2.3650: real time      2.3654

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8752313E-04  (-0.1898870E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3342137 magnetization 

 Broyden mixing:
  rms(total) = 0.41282E-02    rms(broyden)= 0.41270E-02
  rms(prec ) = 0.48835E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4507
  1.1310  1.7704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.35396098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35677783
  PAW double counting   =       638.93778425     -640.59945918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.87582928
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31521294 eV

  energy without entropy =      -19.31521294  energy(sigma->0) =      -19.31521294


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




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


    POTLOK:  cpu time      1.6402: real time      1.6403
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.3818: real time      0.3818
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0838: real time      0.0838
    MIXING:  cpu time      0.0798: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time      2.3568: real time      2.3569

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4930450E-05  (-0.9979230E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3342127 magnetization 

 Broyden mixing:
  rms(total) = 0.11885E-02    rms(broyden)= 0.11884E-02
  rms(prec ) = 0.14259E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5818
  2.3463  1.0460  1.3530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.37330196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35817406
  PAW double counting   =       640.20459871     -641.86751538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.85664772
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31521787 eV

  energy without entropy =      -19.31521787  energy(sigma->0) =      -19.31521787


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




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


    POTLOK:  cpu time      1.6416: real time      1.6417
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.3815: real time      0.3819
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0827: real time      0.0827
    MIXING:  cpu time      0.0801: real time      0.0801
    --------------------------------------------
      LOOP:  cpu time      2.3570: real time      2.3574

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2517144E-06  (-0.1240717E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341970 magnetization 

 Broyden mixing:
  rms(total) = 0.41938E-03    rms(broyden)= 0.41900E-03
  rms(prec ) = 0.65286E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6215
  2.6116  1.8176  1.1609  0.8961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.37867728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35854654
  PAW double counting   =       640.74259715     -642.40595134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.85120713
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31521761 eV

  energy without entropy =      -19.31521761  energy(sigma->0) =      -19.31521761


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




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


    POTLOK:  cpu time      1.6442: real time      1.6449
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.2847: real time      0.2847
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0833: real time      0.0833
    MIXING:  cpu time      0.0804: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time      2.2638: real time      2.2646

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3841726E-05  (-0.6506719E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341950 magnetization 

 Broyden mixing:
  rms(total) = 0.16908E-03    rms(broyden)= 0.16896E-03
  rms(prec ) = 0.35785E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5141
  2.4743  1.7679  1.3913  0.9685  0.9685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.38042623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35861916
  PAW double counting   =       640.89964165     -642.56304880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.84948168
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31522146 eV

  energy without entropy =      -19.31522146  energy(sigma->0) =      -19.31522146


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




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


    POTLOK:  cpu time      1.5838: real time      1.5840
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.2777: real time      0.2777
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0808: real time      0.0808
    --------------------------------------------
      LOOP:  cpu time      2.1921: real time      2.1923

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1026459E-04  (-0.7224259E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341935 magnetization 

 Broyden mixing:
  rms(total) = 0.69305E-04    rms(broyden)= 0.69293E-04
  rms(prec ) = 0.24065E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8940
  3.9494  2.5783  1.6651  1.2869  0.9423  0.9423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.38221583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35866847
  PAW double counting   =       640.83084877     -642.49419004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.84781753
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31523172 eV

  energy without entropy =      -19.31523172  energy(sigma->0) =      -19.31523172


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




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


    POTLOK:  cpu time      1.5826: real time      1.5828
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.2773: real time      0.2773
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0816: real time      0.0821
    --------------------------------------------
      LOOP:  cpu time      2.1911: real time      2.1918

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1462130E-04  (-0.2118224E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341978 magnetization 

 Broyden mixing:
  rms(total) = 0.10700E-03    rms(broyden)= 0.10699E-03
  rms(prec ) = 0.14612E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7737
  4.0616  2.4706  1.5161  1.5161  1.0250  1.0250  0.8018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.38349554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35867485
  PAW double counting   =       640.82646123     -642.48976442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.84659689
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31524634 eV

  energy without entropy =      -19.31524634  energy(sigma->0) =      -19.31524634


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




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


    POTLOK:  cpu time      1.5916: real time      1.5917
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.3699: real time      0.3703
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0823: real time      0.0823
    --------------------------------------------
      LOOP:  cpu time      2.2940: real time      2.2945

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6268825E-05  (-0.3641627E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341968 magnetization 

 Broyden mixing:
  rms(total) = 0.43900E-04    rms(broyden)= 0.43893E-04
  rms(prec ) = 0.75091E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1808
  6.2274  2.8753  2.5064  1.7727  1.2738  0.9545  0.9545  0.8814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.38395285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35869783
  PAW double counting   =       640.85336567     -642.51671252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.84612519
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31525261 eV

  energy without entropy =      -19.31525261  energy(sigma->0) =      -19.31525261


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      1.5880: real time      1.5880
    SETDIJ:  cpu time      0.1707: real time      0.1713
     EDDAV:  cpu time      0.3714: real time      0.3714
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0797: real time      0.0798
    MIXING:  cpu time      0.0827: real time      0.0827
    --------------------------------------------
      LOOP:  cpu time      2.2926: real time      2.2932

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6217444E-05  (-0.6754199E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341936 magnetization 

 Broyden mixing:
  rms(total) = 0.60129E-04    rms(broyden)= 0.60121E-04
  rms(prec ) = 0.70646E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1256
  6.5924  2.7652  2.5276  1.7206  0.9217  0.9217  1.2700  1.2700  1.1409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.38421708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35870145
  PAW double counting   =       640.84162207     -642.50498398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.84585573
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31525883 eV

  energy without entropy =      -19.31525883  energy(sigma->0) =      -19.31525883


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      1.5940: real time      1.5944
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.4654: real time      0.4654
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0795: real time      0.0795
    MIXING:  cpu time      0.0836: real time      0.0836
    --------------------------------------------
      LOOP:  cpu time      2.3932: real time      2.3935

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1725501E-05  (-0.5806482E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341961 magnetization 

 Broyden mixing:
  rms(total) = 0.21901E-04    rms(broyden)= 0.21895E-04
  rms(prec ) = 0.28964E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3178
  7.7136  3.6325  2.5713  2.0714  2.0714  0.9676  0.9676  1.0159  1.0831  1.0831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.38337823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35865612
  PAW double counting   =       640.83604156     -642.49938383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.84667062
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31526055 eV

  energy without entropy =      -19.31526055  energy(sigma->0) =      -19.31526055


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      1.6154: real time      1.6154
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.3630: real time      0.3635
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0841: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time      2.3116: real time      2.3122

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1367556E-05  (-0.6903242E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341946 magnetization 

 Broyden mixing:
  rms(total) = 0.12757E-04    rms(broyden)= 0.12755E-04
  rms(prec ) = 0.14655E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3883
  8.3444  4.4622  2.5943  2.5943  1.6489  1.5724  0.9304  0.9779  0.9779  1.0846
  1.0846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.38359180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35866763
  PAW double counting   =       640.83182100     -642.49515802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.84647517
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31526192 eV

  energy without entropy =      -19.31526192  energy(sigma->0) =      -19.31526192


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      1.6038: real time      1.6038
    SETDIJ:  cpu time      0.1707: real time      0.1711
     EDDAV:  cpu time      0.3616: real time      0.3616
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1362: real time      2.1366

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2890980E-06  (-0.7265175E-09)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3341946 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       119.07771244
  -Hartree energ DENC   =      -367.38336867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35865651
  PAW double counting   =       640.83316764     -642.49650338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.84668876
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31526221 eV

  energy without entropy =      -19.31526221  energy(sigma->0) =      -19.31526221


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




 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 -72.5652
 
 
 
 E-fermi :  -5.3622     XC(G=0):  -0.6544     alpha+bet : -0.1697

 val. band max:       -5.6522139326   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6906730404   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9615408922
 Fermi energy:        -5.3622037394

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2511      2.00000
      2     -11.7602      2.00000
      3     -11.7599      2.00000
      4      -5.6522      2.00000
      5      -0.6907      0.00000
      6       0.7835      0.00000
      7       0.9153      0.00000
      8       0.9227      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      0.0884: real time      0.0884
    FORLOC:  cpu time      0.1277: real time      0.1277
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1872: real time      0.1878
    FORCOR:  cpu time      1.6541: real time      1.6542
    FORHAR:  cpu time      0.3998: real time      0.3998
    MIXING:  cpu time      0.0883: real time      0.0883
    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   128.81160   128.81199   109.76013    -0.00000    -0.00000    -0.00172
  E(xc)     -31.26562   -31.26564   -31.62560     0.00000     0.00000     0.00000
  Local    -268.00322  -268.00052  -174.97726     0.00000     0.00000     0.00377
  n-local   -23.88986   -23.88744   -25.69607    -0.00000     0.00000    -0.00040
  augment     1.20271     1.20266     2.02948     0.00000     0.00000    -0.00001
  Kinetic   120.44051   120.44134   149.91901     0.00000     0.00000     0.00031
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.08313     2.09025    -0.39493     0.00000     0.00000    -0.00047
  in kB       3.33755     3.34896    -0.63275     0.00000     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 0.200E-07 -.164E+02   0.830E+02 -.401E-15 0.190E+02   -.819E+01 -.652E-08 -.188E+01   0.383E-04 -.377E-08 -.122E-04
   0.364E+02 -.630E+02 -.164E+02   -.415E+02 0.719E+02 0.190E+02   0.409E+01 -.709E+01 -.188E+01   -.192E-04 0.328E-04 -.124E-04
   0.364E+02 0.630E+02 -.164E+02   -.415E+02 -.719E+02 0.190E+02   0.409E+01 0.709E+01 -.188E+01   -.192E-04 -.328E-04 -.125E-04
   -.120E-01 0.525E-06 0.346E+02   0.140E-01 0.129E-13 -.569E+02   0.170E-02 0.135E-06 0.202E+02   -.273E-05 -.540E-06 -.336E-03
 -----------------------------------------------------------------------------------------------
   0.694E-03 0.585E-06 -.145E+02   0.883E-14 -.175E-14 0.000E+00   -.109E-02 0.133E-06 0.145E+02   -.284E-05 -.587E-06 -.374E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         2.076335     -0.000000      0.699713
      4.53013      5.81383      5.00000        -1.040022      1.801282      0.700045
      4.53013      4.18617      5.00000        -1.040022     -1.801282      0.700045
      5.00000      5.00000      4.75835         0.003709      0.000000     -2.099804
 -----------------------------------------------------------------------------------
    total drift:                               -0.000395      0.000000     -0.000229


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.31526221 eV

  energy  without entropy=      -19.31526221  energy(sigma->0) =      -19.31526221
 d Force =-0.2076980E-01[-0.210E-01,-0.205E-01]  d Energy =-0.2078222E-01 0.124E-04
 d Force =-0.5787082E+00[-0.569E+00,-0.588E+00]  d Ewald  =-0.5787494E+00 0.412E-04
 


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


    POTLOK:  cpu time      1.8193: real time      1.8194


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


 stress matrix after NEB project (eV)
      2.08313      0.00000     -0.00047
      0.00000      2.09025      0.00000
     -0.00047      0.00000     -0.39493
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    2.977344    2.090254


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     34.4288: real time     34.4383
    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):      244.015
                            User time (sec):      227.864
                          System time (sec):       16.151
                         Elapsed time (sec):      244.450
  
                   Maximum memory used (kb):      668420.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      6043308
                          Major page faults:            1
                 Voluntary context switches:          862
