 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.11.13  23:45:51
 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 = 120
   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 0.95
   2  0.453  0.581  0.500-   4 0.95
   3  0.453  0.419  0.500-   4 0.95
   4  0.500  0.500  0.486-   2 0.95   3 0.95   1 0.95
 

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  0.485535199

  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  0.48553520
 
 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  4.85535199
 


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


 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         4067 (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      1.6742: real time      1.6743
    SETDIJ:  cpu time      0.1703: real time      0.1703
     EDDAV:  cpu time      0.4229: real time      0.4230
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2676: real time      2.2677

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2768891E+02  (-0.2028767E+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  =       123.62797880
  -Hartree energ DENC   =      -325.92977609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89162869
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.82507033
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        27.68890561 eV

  energy without entropy =       27.68890561  energy(sigma->0) =       27.68890561


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




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


     EDDAV:  cpu time      0.3860: real time      0.3860
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3861: real time      0.3861

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4815246E+02  (-0.4815246E+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  =       123.62797880
  -Hartree energ DENC   =      -325.92977609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89162869
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.97753280
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.46355685 eV

  energy without entropy =      -20.46355685  energy(sigma->0) =      -20.46355685


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




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


     EDDAV:  cpu time      0.2878: real time      0.2878
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2879: real time      0.2879

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2590165E+01  (-0.2590165E+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  =       123.62797880
  -Hartree energ DENC   =      -325.92977609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89162869
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.56769739
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.05372144 eV

  energy without entropy =      -23.05372144  energy(sigma->0) =      -23.05372144


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




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


     EDDAV:  cpu time      0.4850: real time      0.4850
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4851: real time      0.4851

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2382181E-01  (-0.2382181E-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  =       123.62797880
  -Hartree energ DENC   =      -325.92977609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89162869
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.59151920
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.07754325 eV

  energy without entropy =      -23.07754325  energy(sigma->0) =      -23.07754325


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




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


     EDDAV:  cpu time      0.3841: real time      0.3842
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0960: real time      0.0960
    MIXING:  cpu time      0.0777: real time      0.0777
    --------------------------------------------
      LOOP:  cpu time      0.5579: real time      0.5579

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3083674E-05  (-0.3083672E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.4638985 magnetization 

 Broyden mixing:
  rms(total) = 0.10365E+01    rms(broyden)= 0.10353E+01
  rms(prec ) = 0.14110E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -325.92977609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89162869
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.59152228
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.07754633 eV

  energy without entropy =      -23.07754633  energy(sigma->0) =      -23.07754633


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




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


    POTLOK:  cpu time      1.6185: real time      1.6186
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.2895: real time      0.2895
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0843: real time      0.0843
    MIXING:  cpu time      0.0784: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time      2.2415: real time      2.2416

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3583027E+01  (-0.1362178E+01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3689413 magnetization 

 Broyden mixing:
  rms(total) = 0.46512E+00    rms(broyden)= 0.46492E+00
  rms(prec ) = 0.55093E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0395
  1.0395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -353.21122455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.46858474
  PAW double counting   =       363.04060730     -364.58700235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -118.97522505
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49451911 eV

  energy without entropy =      -19.49451911  energy(sigma->0) =      -19.49451911


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




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


    POTLOK:  cpu time      1.6223: real time      1.6224
    SETDIJ:  cpu time      0.1704: real time      0.1704
     EDDAV:  cpu time      0.2900: real time      0.2905
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0847: real time      0.0847
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.2466: real time      2.2472

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2729105E+00  (-0.6644576E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3529717 magnetization 

 Broyden mixing:
  rms(total) = 0.29834E+00    rms(broyden)= 0.29830E+00
  rms(prec ) = 0.33818E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8330
  1.1941  2.4719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -361.76132363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00441642
  PAW double counting   =       495.06994060     -496.71602794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.58835481
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.22160857 eV

  energy without entropy =      -19.22160857  energy(sigma->0) =      -19.22160857


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




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


    POTLOK:  cpu time      1.6265: real time      1.6266
    SETDIJ:  cpu time      0.1708: real time      0.1712
     EDDAV:  cpu time      0.2905: real time      0.2905
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0850: real time      0.0850
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.2518: real time      2.2524

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1241283E+00  (-0.1339167E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3530381 magnetization 

 Broyden mixing:
  rms(total) = 0.41343E-01    rms(broyden)= 0.41322E-01
  rms(prec ) = 0.61931E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4433
  2.3430  1.1634  0.8236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -368.21074879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.47491718
  PAW double counting   =       692.52879196     -694.24684853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -104.41333285
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.09748023 eV

  energy without entropy =      -19.09748023  energy(sigma->0) =      -19.09748023


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




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


    POTLOK:  cpu time      1.6318: real time      1.6323
    SETDIJ:  cpu time      0.1706: real time      0.1706
     EDDAV:  cpu time      0.4879: real time      0.4879
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0850
    MIXING:  cpu time      0.0797: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.4550: real time      2.4555

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8879270E-03  (-0.1227311E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3502896 magnetization 

 Broyden mixing:
  rms(total) = 0.24427E-01    rms(broyden)= 0.24399E-01
  rms(prec ) = 0.43481E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5681
  2.0379  2.0379  1.0983  1.0983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -368.91340303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.50230520
  PAW double counting   =       684.41628116     -686.13636728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -103.73514915
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.09659230 eV

  energy without entropy =      -19.09659230  energy(sigma->0) =      -19.09659230


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




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


    POTLOK:  cpu time      1.6302: real time      1.6307
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.2915: real time      0.2918
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0852
    MIXING:  cpu time      0.0802: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time      2.2580: real time      2.2588

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2536341E-02  (-0.4267528E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3508928 magnetization 

 Broyden mixing:
  rms(total) = 0.13440E-01    rms(broyden)= 0.13439E-01
  rms(prec ) = 0.23100E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7338
  3.1742  2.4016  1.1836  0.9549  0.9549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -369.92946523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.52198205
  PAW double counting   =       663.16505796     -664.87249319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.75395103
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.09912864 eV

  energy without entropy =      -19.09912864  energy(sigma->0) =      -19.09912864


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




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


    POTLOK:  cpu time      1.6295: real time      1.6296
    SETDIJ:  cpu time      0.1707: real time      0.1712
     EDDAV:  cpu time      0.4918: real time      0.4918
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0874: real time      0.0874
    MIXING:  cpu time      0.0807: real time      0.0807
    --------------------------------------------
      LOOP:  cpu time      2.4603: real time      2.4608

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1031706E-03  (-0.4333082E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3494235 magnetization 

 Broyden mixing:
  rms(total) = 0.75054E-02    rms(broyden)= 0.74934E-02
  rms(prec ) = 0.13657E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9691
  3.9675  2.6524  2.0579  1.1866  0.9751  0.9751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -370.83421684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.56642298
  PAW double counting   =       667.76297039     -669.47523879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.88891035
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.09923181 eV

  energy without entropy =      -19.09923181  energy(sigma->0) =      -19.09923181


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




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


    POTLOK:  cpu time      1.6265: real time      1.6266
    SETDIJ:  cpu time      0.1706: real time      0.1707
     EDDAV:  cpu time      0.4908: real time      0.4909
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0872: real time      0.0874
    MIXING:  cpu time      0.0815: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time      2.4568: real time      2.4571

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7968697E-02  (-0.2081236E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3492878 magnetization 

 Broyden mixing:
  rms(total) = 0.33496E-02    rms(broyden)= 0.33449E-02
  rms(prec ) = 0.57128E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9753
  4.3307  2.8055  2.4312  1.1630  1.1630  0.9670  0.9670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.07122869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.56121108
  PAW double counting   =       668.53306637     -670.24607196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.65391811
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10720051 eV

  energy without entropy =      -19.10720051  energy(sigma->0) =      -19.10720051


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




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


    POTLOK:  cpu time      1.6228: real time      1.6228
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.2951: real time      0.2956
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0869: real time      0.0869
    MIXING:  cpu time      0.0822: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time      2.2580: real time      2.2585

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2182624E-02  (-0.3009414E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3494281 magnetization 

 Broyden mixing:
  rms(total) = 0.33686E-02    rms(broyden)= 0.33684E-02
  rms(prec ) = 0.45863E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3107
  6.0227  3.6344  2.4462  2.2383  1.2147  0.9619  0.9619  1.0055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.06303855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55962887
  PAW double counting   =       671.64088315     -673.35448582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.66211158
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10938313 eV

  energy without entropy =      -19.10938313  energy(sigma->0) =      -19.10938313


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




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


    POTLOK:  cpu time      1.6214: real time      1.6219
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.2947: real time      0.2947
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0872: real time      0.0872
    MIXING:  cpu time      0.0827: real time      0.0827
    --------------------------------------------
      LOOP:  cpu time      2.2573: real time      2.2578

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1985054E-02  (-0.4212902E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493899 magnetization 

 Broyden mixing:
  rms(total) = 0.76198E-03    rms(broyden)= 0.76172E-03
  rms(prec ) = 0.14255E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3905
  6.7029  3.6998  2.7624  2.4644  1.7565  1.2038  0.9635  0.9635  0.9978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.03819913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55443033
  PAW double counting   =       670.39187869     -672.10466585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.68455302
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11136819 eV

  energy without entropy =      -19.11136819  energy(sigma->0) =      -19.11136819


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




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


    POTLOK:  cpu time      1.6238: real time      1.6238
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.3937: real time      0.3937
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0861: real time      0.0861
    MIXING:  cpu time      0.0839: real time      0.0839
    --------------------------------------------
      LOOP:  cpu time      2.3587: real time      2.3588

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4790730E-03  (-0.7651898E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493402 magnetization 

 Broyden mixing:
  rms(total) = 0.79951E-03    rms(broyden)= 0.79884E-03
  rms(prec ) = 0.96281E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4772
  7.6436  4.4629  3.0591  2.2972  2.2972  1.2048  1.0460  0.9608  0.9608  0.8396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.03168418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55367142
  PAW double counting   =       669.55206450     -671.26465492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.69098488
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11184726 eV

  energy without entropy =      -19.11184726  energy(sigma->0) =      -19.11184726


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




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


    POTLOK:  cpu time      1.6358: real time      1.6359
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.3862: real time      0.3869
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0844: real time      0.0844
    MIXING:  cpu time      0.0844: real time      0.0844
    --------------------------------------------
      LOOP:  cpu time      2.3625: real time      2.3633

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8194606E-04  (-0.4000630E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493586 magnetization 

 Broyden mixing:
  rms(total) = 0.26369E-03    rms(broyden)= 0.26361E-03
  rms(prec ) = 0.38694E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5838
  8.1175  4.8583  3.3265  2.6208  2.2713  2.1055  1.2052  0.9684  0.9684  1.0288
  0.9518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.02713935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55361373
  PAW double counting   =       669.84960006     -671.56234888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.69539557
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11192921 eV

  energy without entropy =      -19.11192921  energy(sigma->0) =      -19.11192921


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




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


    POTLOK:  cpu time      1.6253: real time      1.6255
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.2863: real time      0.2863
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0850: real time      0.0850
    MIXING:  cpu time      0.0850: real time      0.0850
    --------------------------------------------
      LOOP:  cpu time      2.2527: real time      2.2529

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4778434E-04  (-0.2580702E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493626 magnetization 

 Broyden mixing:
  rms(total) = 0.86043E-04    rms(broyden)= 0.86031E-04
  rms(prec ) = 0.13048E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6028
  8.5039  5.2567  3.5953  2.9277  2.4153  2.2354  1.2025  0.9732  0.9732  1.0123
  1.0123  1.1263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.02217675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55317342
  PAW double counting   =       669.86514047     -671.57792285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.69993208
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11197699 eV

  energy without entropy =      -19.11197699  energy(sigma->0) =      -19.11197699


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




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


    POTLOK:  cpu time      1.6258: real time      1.6259
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.3838: real time      0.3838
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0837: real time      0.0837
    MIXING:  cpu time      0.0863: real time      0.0864
    --------------------------------------------
      LOOP:  cpu time      2.3511: real time      2.3514

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6260036E-05  (-0.6232806E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493730 magnetization 

 Broyden mixing:
  rms(total) = 0.10628E-03    rms(broyden)= 0.10624E-03
  rms(prec ) = 0.13343E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5500
  8.5369  5.2936  3.7709  2.6811  2.3673  2.1099  2.1099  0.9690  0.9690  0.9408
  1.0200  1.1908  1.1908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.01940134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55302693
  PAW double counting   =       669.93071614     -671.64348599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70257980
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11198325 eV

  energy without entropy =      -19.11198325  energy(sigma->0) =      -19.11198325


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




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


    POTLOK:  cpu time      1.6152: real time      1.6152
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.2862: real time      0.2867
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0842: real time      0.0842
    MIXING:  cpu time      0.0868: real time      0.0868
    --------------------------------------------
      LOOP:  cpu time      2.2433: real time      2.2439

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2337437E-05  (-0.2755996E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493617 magnetization 

 Broyden mixing:
  rms(total) = 0.54059E-04    rms(broyden)= 0.54026E-04
  rms(prec ) = 0.76210E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5728
  8.6241  5.5559  3.9391  3.1977  2.4375  2.4375  1.8338  1.8338  1.1866  0.9696
  0.9696  0.9528  0.9902  1.0905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.02322293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55325279
  PAW double counting   =       669.88848783     -671.60125954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.69898454
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11198559 eV

  energy without entropy =      -19.11198559  energy(sigma->0) =      -19.11198559


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




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


    POTLOK:  cpu time      1.6201: real time      1.6202
    SETDIJ:  cpu time      0.1709: real time      0.1711
     EDDAV:  cpu time      0.4795: real time      0.4796
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0833: real time      0.0833
    MIXING:  cpu time      0.0877: real time      0.0877
    --------------------------------------------
      LOOP:  cpu time      2.4417: real time      2.4420

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1389128E-05  (-0.1209534E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493679 magnetization 

 Broyden mixing:
  rms(total) = 0.14609E-04    rms(broyden)= 0.14581E-04
  rms(prec ) = 0.27516E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5168
  8.6641  5.5657  4.2319  2.8932  2.8932  2.3320  2.0241  1.5255  1.5255  1.2009
  0.9677  0.9677  1.0312  0.9646  0.9646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.02078430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55312648
  PAW double counting   =       669.90067266     -671.61342760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70131501
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11198698 eV

  energy without entropy =      -19.11198698  energy(sigma->0) =      -19.11198698


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




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


    POTLOK:  cpu time      1.6128: real time      1.6129
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.2778: real time      0.2778
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0880: real time      0.0880
    --------------------------------------------
      LOOP:  cpu time      2.2284: real time      2.2285

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1055122E-05  (-0.3001105E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493656 magnetization 

 Broyden mixing:
  rms(total) = 0.13676E-04    rms(broyden)= 0.13673E-04
  rms(prec ) = 0.22932E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5980
  8.6944  5.7433  4.9573  3.6914  2.7218  2.7218  2.3750  1.7650  1.7650  1.1894
  1.1127  0.9678  0.9678  0.9507  0.9507  0.9934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.02181129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55319479
  PAW double counting   =       669.90507024     -671.61783417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70034841
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11198803 eV

  energy without entropy =      -19.11198803  energy(sigma->0) =      -19.11198803


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




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


    POTLOK:  cpu time      1.5584: real time      1.5585
    SETDIJ:  cpu time      0.1701: real time      0.1701
     EDDAV:  cpu time      0.3681: real time      0.3681
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.0967: real time      2.0967

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5946946E-06  (-0.2069649E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493656 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.02102177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316001
  PAW double counting   =       669.90060328     -671.61336824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70110270
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11198863 eV

  energy without entropy =      -19.11198863  energy(sigma->0) =      -19.11198863


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8555       2 -43.8560       3 -43.8560       4 -72.5180
 
 
 
 E-fermi :  -5.2057     XC(G=0):  -0.6538     alpha+bet : -0.1697

 val. band max:       -5.4813536659   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6523411923   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8290124737
 Fermi energy:        -5.2057411613

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2922      2.00000
      2     -12.0387      2.00000
      3     -12.0383      2.00000
      4      -5.4814      2.00000
      5      -0.6523      0.00000
      6       0.8318      0.00000
      7       0.9236      0.00000
      8       0.9298      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
 -2.365  -4.082  -0.000   0.002   0.015
 -4.082  -6.959  -0.000   0.004   0.031
 -0.000  -0.000  -0.326  -0.000  -0.000
  0.002   0.004  -0.000  -0.326   0.004
  0.015   0.031  -0.000   0.004  -0.295
 total augmentation occupancy for first ion, spin component:           1
  4.100  -0.789   0.000  -0.106  -0.726
 -0.789   0.178  -0.000   0.023   0.136
  0.000  -0.000   0.018  -0.000  -0.000
 -0.106   0.023  -0.000   0.045   0.013
 -0.726   0.136  -0.000   0.013   0.130


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


    CHARGE:  cpu time      0.0872: real time      0.0872
    FORLOC:  cpu time      0.1276: real time      0.1276
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1862: real time      0.1862
    FORCOR:  cpu time      1.6530: real time      1.6533
    FORHAR:  cpu time      0.4002: real time      0.4002
    MIXING:  cpu time      0.0893: real time      0.0893
    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      81.12272    81.12356   -38.61833     0.00000    -0.00000    -0.00145
  Hartree   130.77061   130.77086   109.47897    -0.00000    -0.00000    -0.00105
  E(xc)     -31.45497   -31.45499   -31.86339     0.00000     0.00000    -0.00000
  Local    -274.27085  -274.26752  -168.87952     0.00000     0.00000     0.00224
  n-local   -24.72421   -24.72152   -26.40223     0.00000     0.00000    -0.00040
  augment     1.19515     1.19509     2.15011     0.00000     0.00000    -0.00002
  Kinetic   120.64169   120.64315   153.25732     0.00000     0.00000     0.00027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.51099     3.51948    -0.64621     0.00000     0.00000    -0.00041
  in kB       5.62523     5.63883    -1.03534     0.00000     0.00000    -0.00065
  external pressure =        3.41 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
 -----------------------------------------------------------------------------------------------
   -.757E+02 0.655E-07 -.102E+02   0.877E+02 -.403E-15 0.121E+02   -.887E+01 0.120E-07 -.120E+01   -.352E-04 -.571E-07 -.299E-05
   0.378E+02 -.655E+02 -.102E+02   -.438E+02 0.759E+02 0.121E+02   0.443E+01 -.768E+01 -.120E+01   0.170E-04 -.305E-04 -.334E-05
   0.378E+02 0.655E+02 -.102E+02   -.438E+02 -.759E+02 0.121E+02   0.443E+01 0.768E+01 -.120E+01   0.170E-04 0.306E-04 -.340E-05
   -.118E-01 0.766E-06 0.218E+02   0.140E-01 -.128E-13 -.362E+02   0.189E-02 0.127E-06 0.126E+02   -.460E-05 -.779E-06 -.346E-05
 -----------------------------------------------------------------------------------------------
   0.781E-03 0.776E-06 -.896E+01   0.594E-14 0.973E-15 0.000E+00   -.117E-02 0.107E-06 0.896E+01   -.578E-05 -.834E-06 -.132E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.112955      0.000000      0.634088
      4.53013      5.81383      5.00000        -1.558540      2.699476      0.634219
      4.53013      4.18617      5.00000        -1.558540     -2.699476      0.634219
      5.00000      5.00000      4.85535         0.004124      0.000000     -1.902526
 -----------------------------------------------------------------------------------
    total drift:                               -0.000397      0.000000      0.000011


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.11198863 eV

  energy  without entropy=      -19.11198863  energy(sigma->0) =      -19.11198863
 


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


    POTLOK:  cpu time      1.8414: real time      1.8419


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


 stress matrix after NEB project (eV)
      3.51099      0.00000     -0.00041
      0.00000      3.51948      0.00000
     -0.00041      0.00000     -0.64621
  FORCES: max atom, RMS     1.902530    0.951265
  FORCE total and by dimension    1.902530    1.902526
  Stress total and by dimension    5.013122    3.519480


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


      MLFF:  cpu time      0.0041: real time      0.0048
    WAVPRE:  cpu time      0.3358: real time      0.3358
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0066: real time      0.0066
     LOOP+:  cpu time     48.3821: real time     48.3912


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




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


    POTLOK:  cpu time      1.6521: real time      1.6521
    SETDIJ:  cpu time      0.1707: real time      0.1712
     EDDAV:  cpu time      0.2895: real time      0.2895
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0856: real time      0.0856
    MIXING:  cpu time      0.0778: real time      0.0778
    --------------------------------------------
      LOOP:  cpu time      2.2758: real time      2.2763

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1252075E-02  (-0.1100088E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493664 magnetization 

 Broyden mixing:
  rms(total) = 0.69083E-02    rms(broyden)= 0.68608E-02
  rms(prec ) = 0.82951E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.01969223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55310680
  PAW double counting   =       669.90086083     -671.61362322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70265197
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073596 eV

  energy without entropy =      -19.11073596  energy(sigma->0) =      -19.11073596


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




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


    POTLOK:  cpu time      1.6311: real time      1.6316
    SETDIJ:  cpu time      0.1706: real time      0.1706
     EDDAV:  cpu time      0.3903: real time      0.3903
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0849
    MIXING:  cpu time      0.0781: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time      2.3553: real time      2.3557

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2996002E-04  (-0.1484051E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493819 magnetization 

 Broyden mixing:
  rms(total) = 0.48850E-02    rms(broyden)= 0.48803E-02
  rms(prec ) = 0.59843E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1640
  1.1640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.01978194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55312183
  PAW double counting   =       669.79278295     -671.50554268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70260990
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11076592 eV

  energy without entropy =      -19.11076592  energy(sigma->0) =      -19.11076592


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




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


    POTLOK:  cpu time      1.6327: real time      1.6328
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.3902: real time      0.3904
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0842: real time      0.0843
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.3571: real time      2.3574

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5100005E-04  (-0.1220680E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493810 magnetization 

 Broyden mixing:
  rms(total) = 0.18414E-02    rms(broyden)= 0.18403E-02
  rms(prec ) = 0.21396E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4875
  1.1553  1.8197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.02057414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55315517
  PAW double counting   =       669.85183131     -671.56462459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70176650
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11071492 eV

  energy without entropy =      -19.11071492  energy(sigma->0) =      -19.11071492


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




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


    POTLOK:  cpu time      1.6244: real time      1.6244
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.3876: real time      0.3880
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0826: real time      0.0826
    MIXING:  cpu time      0.0795: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time      2.3454: real time      2.3458

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3379297E-05  (-0.3191740E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493796 magnetization 

 Broyden mixing:
  rms(total) = 0.40591E-03    rms(broyden)= 0.40509E-03
  rms(prec ) = 0.47147E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4125
  2.1118  1.0629  1.0629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.01965441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55311121
  PAW double counting   =       669.93957352     -671.65238489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70262755
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11071830 eV

  energy without entropy =      -19.11071830  energy(sigma->0) =      -19.11071830


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




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


    POTLOK:  cpu time      1.6098: real time      1.6102
    SETDIJ:  cpu time      0.1719: real time      0.1719
     EDDAV:  cpu time      0.3887: real time      0.3887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0833: real time      0.0833
    MIXING:  cpu time      0.0798: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time      2.3336: real time      2.3340

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2750217E-05  (-0.3014084E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493728 magnetization 

 Broyden mixing:
  rms(total) = 0.24669E-03    rms(broyden)= 0.24659E-03
  rms(prec ) = 0.30221E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4984
  2.4496  1.3594  1.3594  0.8254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.02107921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55319929
  PAW double counting   =       669.92579178     -671.63860750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70128923
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072105 eV

  energy without entropy =      -19.11072105  energy(sigma->0) =      -19.11072105


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




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


    POTLOK:  cpu time      1.6085: real time      1.6085
    SETDIJ:  cpu time      0.1719: real time      0.1719
     EDDAV:  cpu time      0.4866: real time      0.4872
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0831: real time      0.0831
    MIXING:  cpu time      0.0803: real time      0.0803
    --------------------------------------------
      LOOP:  cpu time      2.4306: real time      2.4312

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1622365E-05  (-0.5936361E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493723 magnetization 

 Broyden mixing:
  rms(total) = 0.12889E-03    rms(broyden)= 0.12888E-03
  rms(prec ) = 0.18293E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5273
  2.6065  1.7923  1.2914  0.9732  0.9732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.02103780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55319012
  PAW double counting   =       669.91174177     -671.62454655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70133403
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072267 eV

  energy without entropy =      -19.11072267  energy(sigma->0) =      -19.11072267


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




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


    POTLOK:  cpu time      1.6109: real time      1.6111
    SETDIJ:  cpu time      0.1714: real time      0.1716
     EDDAV:  cpu time      0.4984: real time      0.4984
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0874: real time      0.0874
    MIXING:  cpu time      0.0807: real time      0.0807
    --------------------------------------------
      LOOP:  cpu time      2.4489: real time      2.4493

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1843800E-05  (-0.2862651E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493732 magnetization 

 Broyden mixing:
  rms(total) = 0.32429E-04    rms(broyden)= 0.32378E-04
  rms(prec ) = 0.84147E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5988
  2.6458  2.2245  1.4238  1.4238  0.9373  0.9373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.02070206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316770
  PAW double counting   =       669.90117960     -671.61397368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70165990
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072451 eV

  energy without entropy =      -19.11072451  energy(sigma->0) =      -19.11072451


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




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


    POTLOK:  cpu time      1.6404: real time      1.6404
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.5008: real time      0.5010
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0861: real time      0.0861
    MIXING:  cpu time      0.0814: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time      2.4801: real time      2.4803

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2991915E-05  (-0.2544841E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493739 magnetization 

 Broyden mixing:
  rms(total) = 0.44533E-04    rms(broyden)= 0.44528E-04
  rms(prec ) = 0.57245E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7730
  3.6520  2.5126  1.6393  1.6393  0.9169  1.0254  1.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.02052200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55315599
  PAW double counting   =       669.90203586     -671.61483039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70183080
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072750 eV

  energy without entropy =      -19.11072750  energy(sigma->0) =      -19.11072750


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




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


    POTLOK:  cpu time      1.6521: real time      1.6521
    SETDIJ:  cpu time      0.1709: real time      0.1712
     EDDAV:  cpu time      0.3984: real time      0.3984
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0908: real time      0.0908
    MIXING:  cpu time      0.0826: real time      0.0826
    --------------------------------------------
      LOOP:  cpu time      2.3948: real time      2.3952

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1491464E-05  (-0.6811213E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493729 magnetization 

 Broyden mixing:
  rms(total) = 0.14542E-04    rms(broyden)= 0.14535E-04
  rms(prec ) = 0.23872E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9045
  4.9827  2.5780  1.6582  1.6582  0.9457  0.9457  1.2336  1.2336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.02075820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316915
  PAW double counting   =       669.90520751     -671.61800602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70160526
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072900 eV

  energy without entropy =      -19.11072900  energy(sigma->0) =      -19.11072900


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




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


    POTLOK:  cpu time      1.6391: real time      1.6395
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.3943: real time      0.3943
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2053: real time      2.2057

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8801451E-06  (-0.2286898E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493729 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.02064422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316292
  PAW double counting   =       669.90621497     -671.61901200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70171537
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072988 eV

  energy without entropy =      -19.11072988  energy(sigma->0) =      -19.11072988


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.7774       2 -43.8960       3 -43.8960       4 -72.5182
 
 
 
 E-fermi :  -5.2056     XC(G=0):  -0.6524     alpha+bet : -0.1697

 val. band max:       -5.4814260782   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6514908514   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8299352268
 Fermi energy:        -5.2055693556

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2924      2.00000
      2     -12.0796      2.00000
      3     -11.9974      2.00000
      4      -5.4814      2.00000
      5      -0.6515      0.00000
      6       0.8264      0.00000
      7       0.9256      0.00000
      8       0.9302      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  -4.081  -0.000   0.002   0.015
 -4.081  -6.957  -0.000   0.004   0.031
 -0.000  -0.000  -0.326  -0.000  -0.000
  0.002   0.004  -0.000  -0.327   0.004
  0.015   0.031  -0.000   0.004  -0.296
 total augmentation occupancy for first ion, spin component:           1
  4.087  -0.790   0.000  -0.104  -0.715
 -0.790   0.179  -0.000   0.023   0.135
  0.000  -0.000   0.017  -0.000  -0.000
 -0.104   0.023  -0.000   0.044   0.013
 -0.715   0.135  -0.000   0.013   0.126


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


    CHARGE:  cpu time      0.0946: real time      0.0952
    FORLOC:  cpu time      0.1285: real time      0.1285
    FORNL :  cpu time      0.0135: real time      0.0135
    STRESS:  cpu time      0.1887: real time      0.1887
    FORCOR:  cpu time      1.6535: real time      1.6538
    FORHAR:  cpu time      0.4039: real time      0.4039
    MIXING:  cpu time      0.0828: real time      0.0828
    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      80.25780    81.98966   -38.61800     0.00000     0.00000    -0.08526
  Hartree   130.69692   130.84465   109.47911    -0.00000     0.00000     0.01716
  E(xc)     -31.45710   -31.45289   -31.86340     0.00000     0.00000     0.00050
  Local    -273.66573  -274.87100  -168.87986     0.00000    -0.00000     0.00646
  n-local   -24.69899   -24.74674   -26.40240    -0.00000    -0.00000     0.00534
  augment     1.20140     1.18885     2.15018    -0.00000     0.00000     0.00080
  Kinetic   120.74297   120.54278   153.25771     0.00000    -0.00000    -0.01608
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.30813     3.72617    -0.64581    -0.00000    -0.00000    -0.07108
  in kB       5.30022     5.96999    -1.03470    -0.00000    -0.00000    -0.11388
  external pressure =        3.41 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
 -----------------------------------------------------------------------------------------------
   -.753E+02 0.120E-09 -.101E+02   0.869E+02 -.401E-15 0.119E+02   -.873E+01 0.281E-10 -.118E+01   0.640E-05 -.341E-10 0.607E-05
   0.376E+02 -.659E+02 -.103E+02   -.437E+02 0.765E+02 0.122E+02   0.443E+01 -.777E+01 -.122E+01   -.438E-05 0.105E-05 0.124E-06
   0.376E+02 0.659E+02 -.103E+02   -.437E+02 -.765E+02 0.122E+02   0.443E+01 0.777E+01 -.122E+01   -.438E-05 -.105E-05 0.124E-06
   -.247E+00 0.274E-08 0.218E+02   0.591E+00 0.128E-13 -.362E+02   0.153E+00 -.455E-09 0.126E+02   -.575E-04 -.231E-08 0.103E-04
 -----------------------------------------------------------------------------------------------
   -.277E+00 0.236E-08 -.896E+01   0.866E-14 -.177E-14 0.000E+00   0.277E+00 -.689E-09 0.896E+01   -.599E-04 -.229E-08 0.167E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         2.804589      0.000000      0.577245
      4.53013      5.81383      5.00000        -1.651013      2.827777      0.663403
      4.53013      4.18617      5.00000        -1.651013     -2.827777      0.663403
      4.99500      5.00000      4.85535         0.497436      0.000000     -1.904051
 -----------------------------------------------------------------------------------
    total drift:                               -0.000341     -0.000000      0.000016


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.11072988 eV

  energy  without entropy=      -19.11072988  energy(sigma->0) =      -19.11072988
 d Force =-0.1253901E-02[-0.249E-02,-0.206E-04]  d Energy =-0.1258751E-02 0.485E-05
 d Force =-0.1513078E-02[-0.296E-02,-0.699E-04]  d Ewald  =-0.1523027E-02 0.995E-05
 


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


    POTLOK:  cpu time      1.8457: real time      1.8457


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


 stress matrix after NEB project (eV)
      3.30813     -0.00000     -0.07108
     -0.00000      3.72617      0.00000
     -0.07108     -0.00000     -0.64581
  FORCES: max atom, RMS     1.967957    0.983978
  FORCE total and by dimension    1.967957    1.904051
  Stress total and by dimension    5.025463    3.726172


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


      MLFF:  cpu time      0.0050: real time      0.0056
    WAVPRE:  cpu time      0.3414: real time      0.3414
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0068: real time      0.0068
     LOOP+:  cpu time     28.7457: real time     28.7520


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




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


    POTLOK:  cpu time      1.6820: real time      1.6826
    SETDIJ:  cpu time      0.1703: real time      0.1703
     EDDAV:  cpu time      0.3036: real time      0.3037
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0949: real time      0.0949
    MIXING:  cpu time      0.0778: real time      0.0778
    --------------------------------------------
      LOOP:  cpu time      2.3286: real time      2.3294

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1747524E-03  (-0.4415843E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493046 magnetization 

 Broyden mixing:
  rms(total) = 0.14256E-01    rms(broyden)= 0.14163E-01
  rms(prec ) = 0.17258E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.01738191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55300674
  PAW double counting   =       669.90769461     -671.62049189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70489522
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11090375 eV

  energy without entropy =      -19.11090375  energy(sigma->0) =      -19.11090375


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




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


    POTLOK:  cpu time      1.6646: real time      1.6647
    SETDIJ:  cpu time      0.1708: real time      0.1713
     EDDAV:  cpu time      0.3963: real time      0.3963
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0877: real time      0.0877
    MIXING:  cpu time      0.0785: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time      2.3979: real time      2.3985

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1819070E-04  (-0.4956985E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3494383 magnetization 

 Broyden mixing:
  rms(total) = 0.94485E-02    rms(broyden)= 0.94395E-02
  rms(prec ) = 0.11543E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3347
  1.3347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.00948466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55265186
  PAW double counting   =       670.28952737     -672.00224783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.71249622
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11088556 eV

  energy without entropy =      -19.11088556  energy(sigma->0) =      -19.11088556


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




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


    POTLOK:  cpu time      1.6525: real time      1.6527
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.2963: real time      0.2964
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0847: real time      0.0847
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.2843: real time      2.2845

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1829056E-03  (-0.5982614E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493529 magnetization 

 Broyden mixing:
  rms(total) = 0.27143E-02    rms(broyden)= 0.27113E-02
  rms(prec ) = 0.30758E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5064
  1.1427  1.8701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02705142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55357344
  PAW double counting   =       670.09295294     -671.80585890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.69548264
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11070265 eV

  energy without entropy =      -19.11070265  energy(sigma->0) =      -19.11070265


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




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


    POTLOK:  cpu time      1.6572: real time      1.6576
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.3952: real time      0.3959
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0880: real time      0.0880
    MIXING:  cpu time      0.0798: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time      2.3912: real time      2.3924

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1625355E-04  (-0.1114305E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493544 magnetization 

 Broyden mixing:
  rms(total) = 0.81537E-03    rms(broyden)= 0.81447E-03
  rms(prec ) = 0.94713E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5116
  2.2557  1.1396  1.1396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02595456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55349172
  PAW double counting   =       669.93855634     -671.65137942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.69659691
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11071890 eV

  energy without entropy =      -19.11071890  energy(sigma->0) =      -19.11071890


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




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


    POTLOK:  cpu time      1.6580: real time      1.6580
    SETDIJ:  cpu time      0.1714: real time      0.1719
     EDDAV:  cpu time      0.4008: real time      0.4008
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0871: real time      0.0871
    MIXING:  cpu time      0.0795: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time      2.3970: real time      2.3975

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7339678E-05  (-0.4641644E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493763 magnetization 

 Broyden mixing:
  rms(total) = 0.44745E-03    rms(broyden)= 0.44727E-03
  rms(prec ) = 0.58068E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5031
  2.3037  0.9194  1.3946  1.3946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02025372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55315710
  PAW double counting   =       669.91533039     -671.62810705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70201690
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072624 eV

  energy without entropy =      -19.11072624  energy(sigma->0) =      -19.11072624


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




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


    POTLOK:  cpu time      1.6416: real time      1.6416
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.4941: real time      0.4948
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0891: real time      0.0891
    MIXING:  cpu time      0.0804: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time      2.4769: real time      2.4776

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4166589E-05  (-0.9497028E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493748 magnetization 

 Broyden mixing:
  rms(total) = 0.16416E-03    rms(broyden)= 0.16411E-03
  rms(prec ) = 0.27216E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5424
  2.5691  1.6414  1.4928  1.0043  1.0043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02069119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55317980
  PAW double counting   =       669.91273998     -671.62553094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70159199
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073041 eV

  energy without entropy =      -19.11073041  energy(sigma->0) =      -19.11073041


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




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


    POTLOK:  cpu time      1.6517: real time      1.6517
    SETDIJ:  cpu time      0.1713: real time      0.1719
     EDDAV:  cpu time      0.5063: real time      0.5063
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0904: real time      0.0904
    MIXING:  cpu time      0.0811: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time      2.5010: real time      2.5016

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4895926E-05  (-0.3821728E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493720 magnetization 

 Broyden mixing:
  rms(total) = 0.54071E-04    rms(broyden)= 0.54039E-04
  rms(prec ) = 0.15817E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5288
  2.6503  1.9481  1.3175  1.3175  0.9698  0.9698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02116416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55320529
  PAW double counting   =       669.91311060     -671.62591149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70113947
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073531 eV

  energy without entropy =      -19.11073531  energy(sigma->0) =      -19.11073531


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




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


    POTLOK:  cpu time      1.6390: real time      1.6390
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.4972: real time      0.4976
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0897: real time      0.0897
    MIXING:  cpu time      0.0818: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time      2.4793: real time      2.4797

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7848210E-05  (-0.5669336E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493764 magnetization 

 Broyden mixing:
  rms(total) = 0.54416E-04    rms(broyden)= 0.54405E-04
  rms(prec ) = 0.97404E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6652
  3.2292  2.4941  1.5548  1.5548  0.9773  0.9773  0.8689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02000016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55313683
  PAW double counting   =       669.90106321     -671.61384764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70225933
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11074316 eV

  energy without entropy =      -19.11074316  energy(sigma->0) =      -19.11074316


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




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


    POTLOK:  cpu time      1.6490: real time      1.6490
    SETDIJ:  cpu time      0.1709: real time      0.1713
     EDDAV:  cpu time      0.5058: real time      0.5058
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0897: real time      0.0897
    MIXING:  cpu time      0.0822: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time      2.4976: real time      2.4981

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3462213E-05  (-0.1812920E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493734 magnetization 

 Broyden mixing:
  rms(total) = 0.24004E-04    rms(broyden)= 0.23991E-04
  rms(prec ) = 0.49632E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8459
  4.6431  2.5488  1.8169  1.4006  1.4006  1.0036  1.0036  0.9497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02059088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316748
  PAW double counting   =       669.89913009     -671.61191984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70169739
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11074662 eV

  energy without entropy =      -19.11074662  energy(sigma->0) =      -19.11074662


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




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


    POTLOK:  cpu time      1.6359: real time      1.6360
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.2975: real time      0.2975
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0880: real time      0.0880
    MIXING:  cpu time      0.0828: real time      0.0829
    --------------------------------------------
      LOOP:  cpu time      2.2752: real time      2.2753

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2986929E-05  (-0.1511880E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493723 magnetization 

 Broyden mixing:
  rms(total) = 0.22500E-04    rms(broyden)= 0.22489E-04
  rms(prec ) = 0.35066E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0503
  6.2689  2.7380  2.4061  1.5560  1.5560  0.9987  0.9987  0.9424  0.9881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02076445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55317570
  PAW double counting   =       669.90228215     -671.61507499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70153193
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11074960 eV

  energy without entropy =      -19.11074960  energy(sigma->0) =      -19.11074960


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




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


    POTLOK:  cpu time      1.6550: real time      1.6554
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.3991: real time      0.3995
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0917: real time      0.0917
    MIXING:  cpu time      0.0838: real time      0.0838
    --------------------------------------------
      LOOP:  cpu time      2.4008: real time      2.4015

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1428858E-05  (-0.6038473E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493725 magnetization 

 Broyden mixing:
  rms(total) = 0.94926E-05    rms(broyden)= 0.94880E-05
  rms(prec ) = 0.14868E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0865
  6.8618  2.6778  2.1846  1.9292  1.9292  1.2694  0.9932  0.9932  0.9298  1.0967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02068657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55317093
  PAW double counting   =       669.90620655     -671.61900055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70160533
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11075103 eV

  energy without entropy =      -19.11075103  energy(sigma->0) =      -19.11075103


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




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


    POTLOK:  cpu time      1.6571: real time      1.6571
    SETDIJ:  cpu time      0.1706: real time      0.1710
     EDDAV:  cpu time      0.3798: real time      0.3798
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2075: real time      2.2079

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6379726E-06  (-0.1565512E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493725 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02056623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316423
  PAW double counting   =       669.90498221     -671.61777503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70172078
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11075167 eV

  energy without entropy =      -19.11075167  energy(sigma->0) =      -19.11075167


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9362       2 -43.8166       3 -43.8166       4 -72.5182
 
 
 
 E-fermi :  -5.2069     XC(G=0):  -0.6552     alpha+bet : -0.1697

 val. band max:       -5.4814183355   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6528172112   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8286011243
 Fermi energy:        -5.2069284602

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2924      2.00000
      2     -12.0791      2.00000
      3     -11.9979      2.00000
      4      -5.4814      2.00000
      5      -0.6528      0.00000
      6       0.8256      0.00000
      7       0.9215      0.00000
      8       0.9283      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.366  -4.084   0.000   0.002   0.016
 -4.084  -6.962   0.000   0.004   0.031
  0.000   0.000  -0.325   0.000   0.000
  0.002   0.004   0.000  -0.326   0.005
  0.016   0.031   0.000   0.005  -0.294
 total augmentation occupancy for first ion, spin component:           1
  4.111  -0.787  -0.000  -0.109  -0.737
 -0.787   0.178   0.000   0.023   0.137
 -0.000   0.000   0.018   0.000   0.000
 -0.109   0.023   0.000   0.046   0.014
 -0.737   0.137   0.000   0.014   0.133


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


    CHARGE:  cpu time      0.0901: real time      0.0901
    FORLOC:  cpu time      0.1281: real time      0.1286
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.1875: real time      0.1875
    FORCOR:  cpu time      1.6784: real time      1.6784
    FORHAR:  cpu time      0.4052: real time      0.4053
    MIXING:  cpu time      0.0839: real time      0.0839
    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      81.98793    80.25947   -38.61804    -0.00000     0.00000     0.08582
  Hartree   130.84459   130.69691   109.47909     0.00000    -0.00000    -0.01915
  E(xc)     -31.45287   -31.45712   -31.86340    -0.00000     0.00000    -0.00050
  Local    -274.87308  -273.66322  -168.87980    -0.00000     0.00000    -0.00359
  n-local   -24.74926   -24.69644   -26.40246    -0.00000    -0.00000    -0.00623
  augment     1.18887     1.20133     2.15018     0.00000     0.00000    -0.00089
  Kinetic   120.54162   120.74436   153.25773     0.00000     0.00000     0.01648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.71866     3.31615    -0.64583    -0.00000     0.00000     0.07194
  in kB       5.95796     5.31306    -1.03473    -0.00000     0.00000     0.11526
  external pressure =        3.41 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
 -----------------------------------------------------------------------------------------------
   -.760E+02 0.367E-11 -.103E+02   0.885E+02 -.403E-15 0.123E+02   -.902E+01 0.500E-11 -.123E+01   0.888E-05 -.407E-11 0.157E-06
   0.380E+02 -.652E+02 -.102E+02   -.439E+02 0.754E+02 0.120E+02   0.444E+01 -.760E+01 -.119E+01   0.129E-04 0.834E-05 0.340E-05
   0.380E+02 0.652E+02 -.102E+02   -.439E+02 -.754E+02 0.120E+02   0.444E+01 0.760E+01 -.119E+01   0.129E-04 -.834E-05 0.340E-05
   0.235E+00 0.288E-10 0.218E+02   -.587E+00 0.933E-17 -.362E+02   -.149E+00 0.374E-09 0.126E+02   0.148E-03 -.394E-10 0.209E-04
 -----------------------------------------------------------------------------------------------
   0.282E+00 0.352E-10 -.896E+01   0.172E-13 -.394E-15 0.000E+00   -.283E+00 0.386E-09 0.896E+01   0.183E-03 -.452E-10 0.278E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.431598     -0.000000      0.693120
      4.53013      5.81383      5.00000        -1.465463      2.572980      0.605465
      4.53013      4.18617      5.00000        -1.465463     -2.572980      0.605464
      5.00500      5.00000      4.85535        -0.500673      0.000000     -1.904049
 -----------------------------------------------------------------------------------
    total drift:                               -0.000467      0.000000      0.000015


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.11075167 eV

  energy  without entropy=      -19.11075167  energy(sigma->0) =      -19.11075167
 d Force =-0.1618414E-04[-0.501E-02, 0.497E-02]  d Energy = 0.2179590E-04-0.380E-04
 d Force = 0.2015667E-04[-0.587E-02, 0.591E-02]  d Ewald  = 0.9990056E-04-0.797E-04
 


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


    POTLOK:  cpu time      1.8669: real time      1.8673


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


 stress matrix after NEB project (eV)
      3.71866      0.00000      0.07194
     -0.00000      3.31615     -0.00000
      0.07194      0.00000     -0.64583
  FORCES: max atom, RMS     1.968775    0.984387
  FORCE total and by dimension    1.968775    1.904049
  Stress total and by dimension    5.025211    3.718663


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


      MLFF:  cpu time      0.0025: real time      0.0032
    WAVPRE:  cpu time      0.3400: real time      0.3400
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0068: real time      0.0068
     LOOP+:  cpu time     33.8656: real time     33.8745


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




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


    POTLOK:  cpu time      1.6813: real time      1.6814
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.2932: real time      0.2932
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0898: real time      0.0902
    MIXING:  cpu time      0.0779: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time      2.3135: real time      2.3139

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3154150E-04  (-0.2205413E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3494350 magnetization 

 Broyden mixing:
  rms(total) = 0.99986E-02    rms(broyden)= 0.99324E-02
  rms(prec ) = 0.12099E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.01901024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55308538
  PAW double counting   =       669.90561544     -671.61840858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70327845
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11078257 eV

  energy without entropy =      -19.11078257  energy(sigma->0) =      -19.11078257


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




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


    POTLOK:  cpu time      1.6552: real time      1.6553
    SETDIJ:  cpu time      0.1706: real time      0.1706
     EDDAV:  cpu time      0.3980: real time      0.3987
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0868: real time      0.0868
    MIXING:  cpu time      0.0785: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time      2.3891: real time      2.3899

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2700338E-04  (-0.2804340E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493963 magnetization 

 Broyden mixing:
  rms(total) = 0.67940E-02    rms(broyden)= 0.67867E-02
  rms(prec ) = 0.82964E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2550
  1.2550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.01801257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55312741
  PAW double counting   =       669.97217583     -671.68503738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70427675
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11080958 eV

  energy without entropy =      -19.11080958  energy(sigma->0) =      -19.11080958


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




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


    POTLOK:  cpu time      1.6585: real time      1.6591
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.4001: real time      0.4001
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0855
    MIXING:  cpu time      0.0788: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time      2.3936: real time      2.3942

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9702800E-04  (-0.2777251E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493595 magnetization 

 Broyden mixing:
  rms(total) = 0.22062E-02    rms(broyden)= 0.22039E-02
  rms(prec ) = 0.25254E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4950
  1.1533  1.8367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02284350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55333552
  PAW double counting   =       669.94806198     -671.66093035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.69955008
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11071255 eV

  energy without entropy =      -19.11071255  energy(sigma->0) =      -19.11071255


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




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


    POTLOK:  cpu time      1.6562: real time      1.6563
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.2958: real time      0.2965
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0868: real time      0.0868
    MIXING:  cpu time      0.0801: real time      0.0801
    --------------------------------------------
      LOOP:  cpu time      2.2907: real time      2.2916

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8041644E-05  (-0.5247792E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493672 magnetization 

 Broyden mixing:
  rms(total) = 0.56525E-03    rms(broyden)= 0.56465E-03
  rms(prec ) = 0.65726E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4481
  2.1578  1.0932  1.0932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02232545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55327530
  PAW double counting   =       669.88313579     -671.59593938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70008073
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072059 eV

  energy without entropy =      -19.11072059  energy(sigma->0) =      -19.11072059


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




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


    POTLOK:  cpu time      1.6557: real time      1.6558
    SETDIJ:  cpu time      0.1719: real time      0.1723
     EDDAV:  cpu time      0.3976: real time      0.3976
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0872: real time      0.0873
    MIXING:  cpu time      0.0799: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time      2.3925: real time      2.3929

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5138386E-05  (-0.3421847E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493747 magnetization 

 Broyden mixing:
  rms(total) = 0.33137E-03    rms(broyden)= 0.33128E-03
  rms(prec ) = 0.41208E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5187
  2.4505  1.3879  1.3879  0.8485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02031382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55315089
  PAW double counting   =       669.89868404     -671.61147084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70198987
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072573 eV

  energy without entropy =      -19.11072573  energy(sigma->0) =      -19.11072573


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




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


    POTLOK:  cpu time      1.6531: real time      1.6534
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.4992: real time      0.4992
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0860: real time      0.0868
    MIXING:  cpu time      0.0810: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time      2.4907: real time      2.4919

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2786139E-05  (-0.1550710E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493728 magnetization 

 Broyden mixing:
  rms(total) = 0.14307E-03    rms(broyden)= 0.14306E-03
  rms(prec ) = 0.21490E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5232
  2.5833  1.7544  1.3606  0.9589  0.9589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02081585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55317805
  PAW double counting   =       669.90578955     -671.61858522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70150892
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072852 eV

  energy without entropy =      -19.11072852  energy(sigma->0) =      -19.11072852


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




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


    POTLOK:  cpu time      1.6556: real time      1.6557
    SETDIJ:  cpu time      0.1728: real time      0.1728
     EDDAV:  cpu time      0.4961: real time      0.4965
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0899: real time      0.0899
    MIXING:  cpu time      0.0813: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time      2.4958: real time      2.4963

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2601790E-05  (-0.2385543E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493732 magnetization 

 Broyden mixing:
  rms(total) = 0.31434E-04    rms(broyden)= 0.31393E-04
  rms(prec ) = 0.11034E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6358
  2.6845  2.3430  1.5385  1.3736  0.9376  0.9376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02077413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55317659
  PAW double counting   =       669.90889336     -671.62169084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70154998
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073112 eV

  energy without entropy =      -19.11073112  energy(sigma->0) =      -19.11073112


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




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


    POTLOK:  cpu time      1.6480: real time      1.6486
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.5012: real time      0.5012
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0905: real time      0.0911
    MIXING:  cpu time      0.0817: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time      2.4931: real time      2.4944

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5097485E-05  (-0.4523808E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493730 magnetization 

 Broyden mixing:
  rms(total) = 0.58241E-04    rms(broyden)= 0.58235E-04
  rms(prec ) = 0.74729E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8338
  3.9311  2.5289  1.6955  1.6955  0.9336  1.0261  1.0261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02076359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55317480
  PAW double counting   =       669.90662127     -671.61941683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70156573
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073622 eV

  energy without entropy =      -19.11073622  energy(sigma->0) =      -19.11073622


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




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


    POTLOK:  cpu time      1.6554: real time      1.6554
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.3995: real time      0.3998
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0914: real time      0.0914
    MIXING:  cpu time      0.0824: real time      0.0824
    --------------------------------------------
      LOOP:  cpu time      2.4000: real time      2.4004

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2161088E-05  (-0.1085887E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493733 magnetization 

 Broyden mixing:
  rms(total) = 0.12951E-04    rms(broyden)= 0.12942E-04
  rms(prec ) = 0.26758E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1039
  5.7325  2.7192  2.4497  1.7313  1.3137  0.9699  0.9699  0.9450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02061074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316431
  PAW double counting   =       669.90507224     -671.61786574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70171232
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073838 eV

  energy without entropy =      -19.11073838  energy(sigma->0) =      -19.11073838


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




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


    POTLOK:  cpu time      1.6460: real time      1.6465
    SETDIJ:  cpu time      0.1721: real time      0.1721
     EDDAV:  cpu time      0.3001: real time      0.3001
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0925: real time      0.0925
    MIXING:  cpu time      0.0830: real time      0.0830
    --------------------------------------------
      LOOP:  cpu time      2.2937: real time      2.2943

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1517659E-05  (-0.6129236E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493730 magnetization 

 Broyden mixing:
  rms(total) = 0.26347E-04    rms(broyden)= 0.26346E-04
  rms(prec ) = 0.29416E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0961
  6.3115  2.6439  2.4171  1.7499  1.7499  1.1284  0.9962  0.9340  0.9340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02063576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316458
  PAW double counting   =       669.90574732     -671.61854254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70168737
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073989 eV

  energy without entropy =      -19.11073989  energy(sigma->0) =      -19.11073989


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




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


    POTLOK:  cpu time      1.6393: real time      1.6394
    SETDIJ:  cpu time      0.1720: real time      0.1720
     EDDAV:  cpu time      0.3950: real time      0.3950
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2064: real time      2.2065

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5731358E-06  (-0.1403913E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493730 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02068508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316809
  PAW double counting   =       669.90687437     -671.61967096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70164076
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11074047 eV

  energy without entropy =      -19.11074047  energy(sigma->0) =      -19.11074047


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8554       2 -43.7882       3 -43.9257       4 -72.5182
 
 
 
 E-fermi :  -5.2063     XC(G=0):  -0.6552     alpha+bet : -0.1697

 val. band max:       -5.4814124360   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6526729773   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8287394586
 Fermi energy:        -5.2062858884

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2924      2.00000
      2     -12.0794      2.00000
      3     -11.9977      2.00000
      4      -5.4814      2.00000
      5      -0.6527      0.00000
      6       0.8248      0.00000
      7       0.9233      0.00000
      8       0.9292      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
 -2.365  -4.082   0.000   0.002   0.015
 -4.082  -6.959   0.000   0.004   0.031
  0.000   0.000  -0.326   0.000   0.000
  0.002   0.004   0.000  -0.326   0.004
  0.015   0.031   0.000   0.004  -0.295
 total augmentation occupancy for first ion, spin component:           1
  4.099  -0.789  -0.004  -0.106  -0.726
 -0.789   0.178   0.001   0.023   0.136
 -0.004   0.001   0.018   0.000   0.001
 -0.106   0.023   0.000   0.045   0.013
 -0.726   0.136   0.001   0.013   0.130


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


    CHARGE:  cpu time      0.0946: real time      0.0946
    FORLOC:  cpu time      0.1282: real time      0.1282
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1885: real time      0.1885
    FORCOR:  cpu time      1.6635: real time      1.6643
    FORHAR:  cpu time      0.4025: real time      0.4025
    MIXING:  cpu time      0.0834: real time      0.0834
    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      81.12373    81.12371   -38.61802     0.86503    -0.08554    -0.00318
  Hartree   130.77047   130.77095   109.47905     0.07565     0.01816    -0.00111
  E(xc)     -31.45498   -31.45501   -31.86340     0.00211     0.00050    -0.00000
  Local    -274.27041  -274.26604  -168.87980    -0.60560     0.00498     0.00305
  n-local   -24.72427   -24.72142   -26.40241    -0.02518     0.00541    -0.00035
  augment     1.19515     1.19507     2.15018    -0.00624     0.00121     0.00000
  Kinetic   120.64205   120.64370   153.25765    -0.10072    -0.01629     0.00033
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.51260     3.52182    -0.64590     0.20507    -0.07158    -0.00125
  in kB       5.62782     5.64257    -1.03485     0.32856    -0.11468    -0.00200
  external pressure =        3.41 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
 -----------------------------------------------------------------------------------------------
   -.757E+02 -.380E+00 -.102E+02   0.877E+02 0.417E+00 0.121E+02   -.887E+01 -.569E-01 -.120E+01   -.194E-04 -.826E-06 -.268E-05
   0.375E+02 -.654E+02 -.101E+02   -.433E+02 0.754E+02 0.119E+02   0.435E+01 -.759E+01 -.118E+01   0.666E-05 -.141E-04 -.295E-05
   0.382E+02 0.657E+02 -.103E+02   -.444E+02 -.764E+02 0.122E+02   0.452E+01 0.778E+01 -.123E+01   0.784E-05 0.123E-04 -.298E-05
   -.177E-01 -.241E+00 0.218E+02   0.259E-01 0.589E+00 -.362E+02   0.151E-02 0.151E+00 0.126E+02   -.102E-04 -.285E-05 -.404E-05
 -----------------------------------------------------------------------------------------------
   -.967E-03 -.280E+00 -.896E+01   0.580E-14 0.677E-14 0.711E-14   0.572E-03 0.280E+00 0.896E+01   -.151E-04 -.545E-05 -.126E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.112105     -0.019270      0.634010
      4.53013      5.81383      5.00000        -1.433548      2.462273      0.584835
      4.53013      4.18617      5.00000        -1.688400     -2.942293      0.685211
      5.00000      4.99500      4.85535         0.009843      0.499290     -1.904056
 -----------------------------------------------------------------------------------
    total drift:                               -0.000410      0.000016      0.000019


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.11074047 eV

  energy  without entropy=      -19.11074047  energy(sigma->0) =      -19.11074047
 d Force =-0.2115184E-04[-0.255E-02, 0.250E-02]  d Energy =-0.1120377E-04-0.995E-05
 d Force =-0.6988554E-04[-0.308E-02, 0.294E-02]  d Ewald  =-0.4994992E-04-0.199E-04
 


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


    POTLOK:  cpu time      1.8500: real time      1.8500


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


 stress matrix after NEB project (eV)
      3.51260      0.20507     -0.00125
      0.20507      3.52182     -0.07158
     -0.00125     -0.07158     -0.64590
  FORCES: max atom, RMS     1.968455    0.984228
  FORCE total and by dimension    1.968455    1.904056
  Stress total and by dimension    5.025249    3.521817


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


      MLFF:  cpu time      0.0034: real time      0.0040
    WAVPRE:  cpu time      0.3427: real time      0.3432
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0068: real time      0.0068
     LOOP+:  cpu time     31.3713: real time     31.3814


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




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


    POTLOK:  cpu time      1.6799: real time      1.6800
    SETDIJ:  cpu time      0.1707: real time      0.1711
     EDDAV:  cpu time      0.2947: real time      0.2947
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0893: real time      0.0893
    MIXING:  cpu time      0.0782: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time      2.3130: real time      2.3134

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1785055E-03  (-0.4417787E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493210 magnetization 

 Broyden mixing:
  rms(total) = 0.14310E-01    rms(broyden)= 0.14214E-01
  rms(prec ) = 0.17339E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.01742729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55300722
  PAW double counting   =       669.90671674     -671.61951221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70491674
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11091840 eV

  energy without entropy =      -19.11091840  energy(sigma->0) =      -19.11091840


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




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


    POTLOK:  cpu time      1.6544: real time      1.6549
    SETDIJ:  cpu time      0.1706: real time      0.1706
     EDDAV:  cpu time      0.4997: real time      0.4997
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0865: real time      0.0865
    MIXING:  cpu time      0.0784: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time      2.4898: real time      2.4903

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3354550E-04  (-0.4743659E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3494375 magnetization 

 Broyden mixing:
  rms(total) = 0.93656E-02    rms(broyden)= 0.93567E-02
  rms(prec ) = 0.11468E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3992
  1.3992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.00975910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55266015
  PAW double counting   =       669.91461720     -671.62732468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.71229230
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11088485 eV

  energy without entropy =      -19.11088485  energy(sigma->0) =      -19.11088485


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




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


    POTLOK:  cpu time      1.6580: real time      1.6581
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.3963: real time      0.3970
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0884: real time      0.0885
    MIXING:  cpu time      0.0792: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time      2.3929: real time      2.3938

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1925554E-03  (-0.6767679E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493398 magnetization 

 Broyden mixing:
  rms(total) = 0.24340E-02    rms(broyden)= 0.24308E-02
  rms(prec ) = 0.27187E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4957
  1.1536  1.8378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02795489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55359874
  PAW double counting   =       669.91626650     -671.62917231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.69464421
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11069230 eV

  energy without entropy =      -19.11069230  energy(sigma->0) =      -19.11069230


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




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


    POTLOK:  cpu time      1.6549: real time      1.6553
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.3966: real time      0.3966
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0863: real time      0.0864
    MIXING:  cpu time      0.0792: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time      2.3882: real time      2.3885

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1419432E-04  (-0.8296776E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493680 magnetization 

 Broyden mixing:
  rms(total) = 0.81059E-03    rms(broyden)= 0.81014E-03
  rms(prec ) = 0.93272E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4817
  2.2399  1.1026  1.1026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02289930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55331334
  PAW double counting   =       669.88283700     -671.59563662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.69953478
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11070649 eV

  energy without entropy =      -19.11070649  energy(sigma->0) =      -19.11070649


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




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


    POTLOK:  cpu time      1.6530: real time      1.6531
    SETDIJ:  cpu time      0.1726: real time      0.1726
     EDDAV:  cpu time      0.2968: real time      0.2968
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0844: real time      0.0844
    MIXING:  cpu time      0.0803: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time      2.2873: real time      2.2880

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7822540E-05  (-0.2164839E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493726 magnetization 

 Broyden mixing:
  rms(total) = 0.42745E-03    rms(broyden)= 0.42738E-03
  rms(prec ) = 0.56488E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5954
  2.4344  1.7346  1.0464  1.1664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02114973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55321017
  PAW double counting   =       669.89888471     -671.61168082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70119252
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11071432 eV

  energy without entropy =      -19.11071432  energy(sigma->0) =      -19.11071432


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




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


    POTLOK:  cpu time      1.6538: real time      1.6539
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.4988: real time      0.4992
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0874: real time      0.0874
    MIXING:  cpu time      0.0806: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time      2.4924: real time      2.4928

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6468044E-05  (-0.1597394E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493733 magnetization 

 Broyden mixing:
  rms(total) = 0.74326E-04    rms(broyden)= 0.74199E-04
  rms(prec ) = 0.19666E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5302
  2.5639  1.7897  1.2840  1.0066  1.0066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02096459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55319219
  PAW double counting   =       669.91801423     -671.63081668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70135982
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072078 eV

  energy without entropy =      -19.11072078  energy(sigma->0) =      -19.11072078


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




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


    POTLOK:  cpu time      1.6459: real time      1.6465
    SETDIJ:  cpu time      0.1722: real time      0.1722
     EDDAV:  cpu time      0.4998: real time      0.4998
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0894: real time      0.0894
    MIXING:  cpu time      0.0818: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time      2.4892: real time      2.4899

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3834719E-05  (-0.2433122E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493726 magnetization 

 Broyden mixing:
  rms(total) = 0.56522E-04    rms(broyden)= 0.56518E-04
  rms(prec ) = 0.15210E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5440
  2.6435  1.9402  1.3576  1.3576  0.9825  0.9825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02104208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55319498
  PAW double counting   =       669.91208692     -671.62488737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70129095
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072462 eV

  energy without entropy =      -19.11072462  energy(sigma->0) =      -19.11072462


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




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


    POTLOK:  cpu time      1.6503: real time      1.6504
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.5035: real time      0.5039
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0907: real time      0.0907
    MIXING:  cpu time      0.0818: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time      2.4980: real time      2.4985

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7107394E-05  (-0.4783735E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493747 magnetization 

 Broyden mixing:
  rms(total) = 0.30264E-04    rms(broyden)= 0.30258E-04
  rms(prec ) = 0.83536E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8020
  4.0483  2.5529  1.5837  1.4442  0.9509  1.0168  1.0168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02045636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55315910
  PAW double counting   =       669.90457913     -671.61736919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70185829
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073173 eV

  energy without entropy =      -19.11073173  energy(sigma->0) =      -19.11073173


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




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


    POTLOK:  cpu time      1.6372: real time      1.6379
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.4920: real time      0.4920
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0888: real time      0.0888
    MIXING:  cpu time      0.0822: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time      2.4719: real time      2.4725

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4638439E-05  (-0.3760722E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493730 magnetization 

 Broyden mixing:
  rms(total) = 0.20749E-04    rms(broyden)= 0.20742E-04
  rms(prec ) = 0.41710E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9362
  4.8900  2.5641  2.1240  1.5204  1.4777  0.9621  0.9758  0.9758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02074356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55317226
  PAW double counting   =       669.90107142     -671.61386380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70158656
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073636 eV

  energy without entropy =      -19.11073636  energy(sigma->0) =      -19.11073636


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




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


    POTLOK:  cpu time      1.6119: real time      1.6124
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.2923: real time      0.2925
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0876: real time      0.0876
    MIXING:  cpu time      0.0830: real time      0.0830
    --------------------------------------------
      LOOP:  cpu time      2.2463: real time      2.2471

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2840735E-05  (-0.1523740E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493722 magnetization 

 Broyden mixing:
  rms(total) = 0.16908E-04    rms(broyden)= 0.16902E-04
  rms(prec ) = 0.27197E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0758
  6.3287  2.8178  2.4927  1.7428  1.2635  0.9483  1.0272  1.0306  1.0306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02085634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55317731
  PAW double counting   =       669.90666177     -671.61945976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70147606
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073921 eV

  energy without entropy =      -19.11073921  energy(sigma->0) =      -19.11073921


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




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


    POTLOK:  cpu time      1.6131: real time      1.6131
    SETDIJ:  cpu time      0.1716: real time      0.1718
     EDDAV:  cpu time      0.3894: real time      0.3895
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1742: real time      2.1744

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7617090E-06  (-0.2480114E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493722 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02062140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316423
  PAW double counting   =       669.90788249     -671.62067880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70170037
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073997 eV

  energy without entropy =      -19.11073997  energy(sigma->0) =      -19.11073997


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8554       2 -43.9257       3 -43.7883       4 -72.5182
 
 
 
 E-fermi :  -5.2050     XC(G=0):  -0.6535     alpha+bet : -0.1697

 val. band max:       -5.4814213720   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6521181711   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8293032009
 Fermi energy:        -5.2049771333

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2924      2.00000
      2     -12.0794      2.00000
      3     -11.9977      2.00000
      4      -5.4814      2.00000
      5      -0.6521      0.00000
      6       0.8261      0.00000
      7       0.9225      0.00000
      8       0.9310      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
 -2.365  -4.082  -0.000   0.002   0.015
 -4.082  -6.959  -0.000   0.004   0.031
 -0.000  -0.000  -0.326  -0.000  -0.000
  0.002   0.004  -0.000  -0.326   0.004
  0.015   0.031  -0.000   0.004  -0.295
 total augmentation occupancy for first ion, spin component:           1
  4.099  -0.789   0.004  -0.106  -0.726
 -0.789   0.178  -0.001   0.023   0.136
  0.004  -0.001   0.018  -0.000  -0.001
 -0.106   0.023  -0.000   0.045   0.013
 -0.726   0.136  -0.001   0.013   0.130


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


    CHARGE:  cpu time      0.0907: real time      0.0907
    FORLOC:  cpu time      0.1274: real time      0.1274
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.1863: real time      0.1863
    FORCOR:  cpu time      1.6381: real time      1.6381
    FORHAR:  cpu time      0.3927: real time      0.3931
    MIXING:  cpu time      0.0837: real time      0.0837
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      81.12373    81.12371   -38.61802    -0.86503     0.08554    -0.00318
  Hartree   130.77052   130.77100   109.47910    -0.07563    -0.01817    -0.00111
  E(xc)     -31.45498   -31.45501   -31.86340    -0.00212    -0.00050    -0.00000
  Local    -274.27043  -274.26608  -168.87983     0.60556    -0.00497     0.00305
  n-local   -24.72429   -24.72143   -26.40243     0.02518    -0.00541    -0.00035
  augment     1.19515     1.19507     2.15018     0.00623    -0.00121     0.00000
  Kinetic   120.64211   120.64374   153.25771     0.10069     0.01631     0.00034
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.51267     3.52187    -0.64583    -0.20512     0.07159    -0.00124
  in kB       5.62793     5.64265    -1.03474    -0.32864     0.11471    -0.00199
  external pressure =        3.41 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
 -----------------------------------------------------------------------------------------------
   -.757E+02 0.380E+00 -.102E+02   0.877E+02 -.417E+00 0.121E+02   -.887E+01 0.569E-01 -.120E+01   -.997E-06 -.915E-05 0.422E-05
   0.382E+02 -.657E+02 -.103E+02   -.444E+02 0.764E+02 0.122E+02   0.452E+01 -.778E+01 -.123E+01   0.585E-06 -.656E-06 0.617E-05
   0.375E+02 0.654E+02 -.101E+02   -.433E+02 -.754E+02 0.119E+02   0.435E+01 0.759E+01 -.118E+01   0.353E-05 -.859E-05 0.381E-05
   -.177E-01 0.241E+00 0.218E+02   0.259E-01 -.589E+00 -.362E+02   0.153E-02 -.151E+00 0.126E+02   0.255E-04 0.409E-04 0.638E-04
 -----------------------------------------------------------------------------------------------
   -.101E-02 0.280E+00 -.896E+01   -.975E-14 -.163E-13 0.000E+00   0.591E-03 -.280E+00 0.896E+01   0.286E-04 0.225E-04 0.780E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.112095      0.019273      0.634011
      4.53013      5.81383      5.00000        -1.688407      2.942286      0.685214
      4.53013      4.18617      5.00000        -1.433536     -2.462255      0.584830
      5.00000      5.00500      4.85535         0.009848     -0.499304     -1.904055
 -----------------------------------------------------------------------------------
    total drift:                               -0.000393     -0.000029      0.000010


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.11073997 eV

  energy  without entropy=      -19.11073997  energy(sigma->0) =      -19.11073997
 d Force =-0.7032549E-07[-0.499E-02, 0.499E-02]  d Energy =-0.5005909E-06 0.430E-06
 d Force =-0.2567391E-15[-0.589E-02, 0.589E-02]  d Ewald  = 0.0000000E+00 0.000E+00
 


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


    POTLOK:  cpu time      1.8285: real time      1.8290


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


 stress matrix after NEB project (eV)
      3.51267     -0.20512     -0.00124
     -0.20512      3.52187      0.07160
     -0.00124      0.07159     -0.64583
  FORCES: max atom, RMS     1.968458    0.984229
  FORCE total and by dimension    1.968458    1.904055
  Stress total and by dimension    5.025328    3.521867


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


      MLFF:  cpu time      0.0024: real time      0.0031
    WAVPRE:  cpu time      0.3363: real time      0.3363
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0067: real time      0.0067
     LOOP+:  cpu time     31.3317: real time     31.3407


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




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


    POTLOK:  cpu time      1.6505: real time      1.6510
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.2899: real time      0.2899
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0865: real time      0.0865
    MIXING:  cpu time      0.0779: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time      2.2756: real time      2.2761

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1090132E-01  (-0.2261248E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3485351 magnetization 

 Broyden mixing:
  rms(total) = 0.88578E-02    rms(broyden)= 0.86827E-02
  rms(prec ) = 0.10715E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.44395706
  -Hartree energ DENC   =      -370.94931197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54969252
  PAW double counting   =       669.90602504     -671.61882013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.59494504
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.12164053 eV

  energy without entropy =      -19.12164053  energy(sigma->0) =      -19.12164053


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




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


    POTLOK:  cpu time      1.6316: real time      1.6316
    SETDIJ:  cpu time      0.1706: real time      0.1706
     EDDAV:  cpu time      0.3891: real time      0.3898
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0845: real time      0.0845
    MIXING:  cpu time      0.0786: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time      2.3544: real time      2.3552

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2762098E-05  (-0.2220837E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3487410 magnetization 

 Broyden mixing:
  rms(total) = 0.60497E-02    rms(broyden)= 0.60415E-02
  rms(prec ) = 0.74986E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1858
  1.1858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.44395706
  -Hartree energ DENC   =      -370.89100158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54640302
  PAW double counting   =       669.59396472     -671.30565487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.65106811
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.12163776 eV

  energy without entropy =      -19.12163776  energy(sigma->0) =      -19.12163776


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




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


    POTLOK:  cpu time      1.6309: real time      1.6309
    SETDIJ:  cpu time      0.1707: real time      0.1708
     EDDAV:  cpu time      0.3899: real time      0.3905
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0846: real time      0.0846
    MIXING:  cpu time      0.0789: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      2.3551: real time      2.3557

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6994440E-04  (-0.1915223E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3487477 magnetization 

 Broyden mixing:
  rms(total) = 0.22753E-02    rms(broyden)= 0.22741E-02
  rms(prec ) = 0.27474E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5168
  1.0486  1.9849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.44395706
  -Hartree energ DENC   =      -370.88209147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54580815
  PAW double counting   =       669.21889646     -670.93005041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.65984960
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.12156782 eV

  energy without entropy =      -19.12156782  energy(sigma->0) =      -19.12156782


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




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


    POTLOK:  cpu time      1.6236: real time      1.6240
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.4876: real time      0.4876
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0829: real time      0.0829
    MIXING:  cpu time      0.0793: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time      2.4449: real time      2.4454

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3746677E-05  (-0.7662421E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3487539 magnetization 

 Broyden mixing:
  rms(total) = 0.82033E-03    rms(broyden)= 0.81993E-03
  rms(prec ) = 0.98077E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2018
  1.9823  1.0392  0.5840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.44395706
  -Hartree energ DENC   =      -370.87654368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54544182
  PAW double counting   =       668.99409462     -670.70492839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.66535499
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.12157157 eV

  energy without entropy =      -19.12157157  energy(sigma->0) =      -19.12157157


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




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


    POTLOK:  cpu time      1.6235: real time      1.6239
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.4839: real time      0.4846
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0711: real time      0.0711
    MIXING:  cpu time      0.0794: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time      2.4294: real time      2.4305

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1031805E-05  (-0.3588967E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3487528 magnetization 

 Broyden mixing:
  rms(total) = 0.53958E-03    rms(broyden)= 0.53948E-03
  rms(prec ) = 0.70034E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4602
  2.3848  0.8084  1.3238  1.3238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.44395706
  -Hartree energ DENC   =      -370.87804985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54551575
  PAW double counting   =       668.90082081     -670.61163270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.66394567
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.12157260 eV

  energy without entropy =      -19.12157260  energy(sigma->0) =      -19.12157260


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




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


    POTLOK:  cpu time      1.5010: real time      1.5011
    SETDIJ:  cpu time      0.1703: real time      0.1709
     EDDAV:  cpu time      0.4641: real time      0.4641
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0711: real time      0.0711
    MIXING:  cpu time      0.0799: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time      2.2866: real time      2.2872

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2446493E-05  (-0.5586860E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3487525 magnetization 

 Broyden mixing:
  rms(total) = 0.19315E-03    rms(broyden)= 0.19314E-03
  rms(prec ) = 0.33702E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4629
  2.5302  1.8486  1.0716  1.0716  0.7927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.44395706
  -Hartree energ DENC   =      -370.87634584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54540164
  PAW double counting   =       668.75554891     -670.46628320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.66561561
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.12157505 eV

  energy without entropy =      -19.12157505  energy(sigma->0) =      -19.12157505


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




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


    POTLOK:  cpu time      1.5014: real time      1.5019
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.4683: real time      0.4683
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0723: real time      0.0723
    MIXING:  cpu time      0.0805: real time      0.0805
    --------------------------------------------
      LOOP:  cpu time      2.2934: real time      2.2939

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3709508E-05  (-0.7478368E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3487497 magnetization 

 Broyden mixing:
  rms(total) = 0.11220E-03    rms(broyden)= 0.11217E-03
  rms(prec ) = 0.21319E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6162
  2.6716  2.0916  1.8732  0.8232  1.1543  1.0835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.44395706
  -Hartree energ DENC   =      -370.87660477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54541893
  PAW double counting   =       668.70232948     -670.41306255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.66537889
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.12157875 eV

  energy without entropy =      -19.12157875  energy(sigma->0) =      -19.12157875


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




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


    POTLOK:  cpu time      1.4990: real time      1.4996
    SETDIJ:  cpu time      0.1704: real time      0.1704
     EDDAV:  cpu time      0.4672: real time      0.4677
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0723: real time      0.0723
    MIXING:  cpu time      0.0810: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time      2.2901: real time      2.2911

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8599942E-05  (-0.1491474E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3487476 magnetization 

 Broyden mixing:
  rms(total) = 0.67293E-04    rms(broyden)= 0.67267E-04
  rms(prec ) = 0.96599E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7106
  3.8442  2.4564  1.6950  1.2440  1.0740  0.8304  0.8304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.44395706
  -Hartree energ DENC   =      -370.87604533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54541532
  PAW double counting   =       668.69713304     -670.40785596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.66595349
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.12158735 eV

  energy without entropy =      -19.12158735  energy(sigma->0) =      -19.12158735


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




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


    POTLOK:  cpu time      1.4992: real time      1.4992
    SETDIJ:  cpu time      0.1704: real time      0.1704
     EDDAV:  cpu time      0.3743: real time      0.3747
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0723: real time      0.0723
    MIXING:  cpu time      0.0817: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time      2.1979: real time      2.1984

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1903158E-05  (-0.8114396E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3487493 magnetization 

 Broyden mixing:
  rms(total) = 0.59183E-04    rms(broyden)= 0.59181E-04
  rms(prec ) = 0.79221E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7346
  4.3209  2.5393  1.6762  0.8132  1.1529  1.0635  1.1553  1.1553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.44395706
  -Hartree energ DENC   =      -370.87565124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54539361
  PAW double counting   =       668.70110975     -670.41183234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.66632809
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.12158926 eV

  energy without entropy =      -19.12158926  energy(sigma->0) =      -19.12158926


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




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


    POTLOK:  cpu time      1.4994: real time      1.4994
    SETDIJ:  cpu time      0.1706: real time      0.1710
     EDDAV:  cpu time      0.4677: real time      0.4678
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0723: real time      0.0723
    MIXING:  cpu time      0.0823: real time      0.0823
    --------------------------------------------
      LOOP:  cpu time      2.2923: real time      2.2927

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2499757E-05  (-0.1162777E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3487502 magnetization 

 Broyden mixing:
  rms(total) = 0.19675E-04    rms(broyden)= 0.19673E-04
  rms(prec ) = 0.38056E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9869
  5.8429  2.7555  2.3592  1.7244  1.2224  1.2224  0.9656  0.9656  0.8237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.44395706
  -Hartree energ DENC   =      -370.87538509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54537549
  PAW double counting   =       668.71429498     -670.42502387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.66657231
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.12159176 eV

  energy without entropy =      -19.12159176  energy(sigma->0) =      -19.12159176


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




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


    POTLOK:  cpu time      1.4997: real time      1.5002
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.4679: real time      0.4679
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0722: real time      0.0722
    MIXING:  cpu time      0.0831: real time      0.0834
    --------------------------------------------
      LOOP:  cpu time      2.2934: real time      2.2942

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2639758E-05  (-0.2087861E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3487505 magnetization 

 Broyden mixing:
  rms(total) = 0.20515E-04    rms(broyden)= 0.20514E-04
  rms(prec ) = 0.25491E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0917
  7.0380  2.8472  2.4847  1.8105  1.4239  1.4239  0.8261  0.9840  0.9840  1.0949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.44395706
  -Hartree energ DENC   =      -370.87523761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54536374
  PAW double counting   =       668.72441037     -670.43514454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.66670541
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.12159440 eV

  energy without entropy =      -19.12159440  energy(sigma->0) =      -19.12159440


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




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


    POTLOK:  cpu time      1.5153: real time      1.5153
    SETDIJ:  cpu time      0.1704: real time      0.1704
     EDDAV:  cpu time      0.3671: real time      0.3675
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.0529: real time      2.0533

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8373715E-06  (-0.2860693E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3487505 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.44395706
  -Hartree energ DENC   =      -370.87526671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54536657
  PAW double counting   =       668.72031602     -670.43104821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.66668196
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.12159523 eV

  energy without entropy =      -19.12159523  energy(sigma->0) =      -19.12159523


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8450       2 -43.8456       3 -43.8455       4 -72.5197
 
 
 
 E-fermi :  -5.2064     XC(G=0):  -0.6542     alpha+bet : -0.1697

 val. band max:       -5.4880445038   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6543704930   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8336740108
 Fermi energy:        -5.2064119994

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2909      2.00000
      2     -12.0274      2.00000
      3     -12.0270      2.00000
      4      -5.4880      2.00000
      5      -0.6544      0.00000
      6       0.8283      0.00000
      7       0.9218      0.00000
      8       0.9284      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
 -2.365  -4.082   0.000   0.002   0.015
 -4.082  -6.959   0.000   0.004   0.031
  0.000   0.000  -0.326   0.000   0.000
  0.002   0.004   0.000  -0.326   0.005
  0.015   0.031   0.000   0.005  -0.295
 total augmentation occupancy for first ion, spin component:           1
  4.098  -0.789   0.000  -0.110  -0.724
 -0.789   0.179  -0.000   0.024   0.136
  0.000  -0.000   0.018  -0.000  -0.000
 -0.110   0.024  -0.000   0.045   0.014
 -0.724   0.136  -0.000   0.014   0.129


------------------------ 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      0.1858: real time      0.1858
    FORCOR:  cpu time      1.6526: real time      1.6527
    FORHAR:  cpu time      0.3939: real time      0.3939
    MIXING:  cpu time      0.0838: real time      0.0838
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      80.85201    80.85285   -38.26093     0.00000     0.00000    -0.00150
  Hartree   130.69208   130.69234   109.49098    -0.00001     0.00000    -0.00109
  E(xc)     -31.44738   -31.44740   -31.85388     0.00000    -0.00000    -0.00000
  Local    -274.01702  -274.01372  -169.13172     0.00001    -0.00000     0.00233
  n-local   -24.69074   -24.68806   -26.37413    -0.00000     0.00000    -0.00040
  augment     1.19565     1.19559     2.14512     0.00000    -0.00000    -0.00002
  Kinetic   120.63356   120.63499   153.12351     0.00001    -0.00001     0.00028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.44901     3.45744    -0.63019     0.00002    -0.00001    -0.00041
  in kB       5.52593     5.53943    -1.00968     0.00003    -0.00001    -0.00066
  external pressure =        3.35 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
 -----------------------------------------------------------------------------------------------
   -.756E+02 0.517E-05 -.106E+02   0.875E+02 -.401E-15 0.125E+02   -.884E+01 0.911E-06 -.124E+01   0.110E-04 -.676E-05 0.947E-06
   0.378E+02 -.654E+02 -.106E+02   -.437E+02 0.758E+02 0.125E+02   0.442E+01 -.766E+01 -.124E+01   -.732E-05 0.493E-05 -.142E-05
   0.378E+02 0.654E+02 -.106E+02   -.437E+02 -.758E+02 0.125E+02   0.442E+01 0.766E+01 -.124E+01   -.192E-05 -.134E-04 -.159E-05
   -.119E-01 0.415E-04 0.225E+02   0.140E-01 0.112E-16 -.374E+02   0.188E-02 0.236E-04 0.130E+02   0.187E-05 -.573E-04 0.126E-04
 -----------------------------------------------------------------------------------------------
   0.773E-03 0.520E-04 -.926E+01   -.262E-13 -.390E-15 0.000E+00   -.117E-02 0.232E-04 0.926E+01   0.360E-05 -.725E-04 0.105E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.067923     -0.000001      0.646424
      4.53013      5.81383      5.00000        -1.536013      2.660453      0.646563
      4.53013      4.18617      5.00000        -1.536015     -2.660459      0.646564
      5.00000      5.00000      4.85035         0.004105      0.000007     -1.939552
 -----------------------------------------------------------------------------------
    total drift:                               -0.000398      0.000003     -0.000038


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.12159523 eV

  energy  without entropy=      -19.12159523  energy(sigma->0) =      -19.12159523
 d Force = 0.1085726E-01[ 0.970E-02, 0.120E-01]  d Energy = 0.1085527E-01 0.199E-05
 d Force = 0.1854966E+00[ 0.187E+00, 0.184E+00]  d Ewald  = 0.1854948E+00 0.178E-05
 


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


    POTLOK:  cpu time      1.8108: real time      1.8108


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


 stress matrix after NEB project (eV)
      3.44901      0.00002     -0.00041
      0.00002      3.45744     -0.00001
     -0.00041     -0.00001     -0.63019
  FORCES: max atom, RMS     1.939556    0.969778
  FORCE total and by dimension    1.939556    1.939552
  Stress total and by dimension    4.924096    3.457440


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


      MLFF:  cpu time      0.0007: real time      0.0013
    WAVPRE:  cpu time      0.3364: real time      0.3364
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0067: real time      0.0067
     LOOP+:  cpu time     32.4419: real time     32.4506


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




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


    POTLOK:  cpu time      1.6537: real time      1.6538
    SETDIJ:  cpu time      0.1706: real time      0.1706
     EDDAV:  cpu time      0.2918: real time      0.2924
       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      2.2814: real time      2.2821

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1895173E-01  (-0.4638819E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3502254 magnetization 

 Broyden mixing:
  rms(total) = 0.10694E-01    rms(broyden)= 0.10269E-01
  rms(prec ) = 0.13064E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.80617628
  -Hartree energ DENC   =      -371.01058594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55188774
  PAW double counting   =       668.71732243     -670.42805357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.88115160
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10264266 eV

  energy without entropy =      -19.10264266  energy(sigma->0) =      -19.10264266


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




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


    POTLOK:  cpu time      1.6331: real time      1.6331
    SETDIJ:  cpu time      0.1702: real time      0.1708
     EDDAV:  cpu time      0.3908: real time      0.3908
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0829: real time      0.0829
    MIXING:  cpu time      0.0783: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time      2.3554: real time      2.3560

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2170023E-04  (-0.3624187E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3500469 magnetization 

 Broyden mixing:
  rms(total) = 0.75640E-02    rms(broyden)= 0.75458E-02
  rms(prec ) = 0.94626E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9420
  0.9420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.80617628
  -Hartree energ DENC   =      -371.11178932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55766503
  PAW double counting   =       669.05706964     -670.76972883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.78377577
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10262096 eV

  energy without entropy =      -19.10262096  energy(sigma->0) =      -19.10262096


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




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


    POTLOK:  cpu time      1.6256: real time      1.6261
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.3882: real time      0.3882
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0837: real time      0.0837
    MIXING:  cpu time      0.0787: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time      2.3473: real time      2.3479

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1006273E-03  (-0.2256897E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3499825 magnetization 

 Broyden mixing:
  rms(total) = 0.37343E-02    rms(broyden)= 0.37332E-02
  rms(prec ) = 0.46125E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4213
  1.0894  1.7532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.80617628
  -Hartree energ DENC   =      -371.14407548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55957626
  PAW double counting   =       669.75197475     -671.46569391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.75224024
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10252034 eV

  energy without entropy =      -19.10252034  energy(sigma->0) =      -19.10252034


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




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


    POTLOK:  cpu time      1.6205: real time      1.6211
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.3882: real time      0.3884
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0847: real time      0.0847
    MIXING:  cpu time      0.0793: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time      2.3435: real time      2.3443

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3596532E-05  (-0.1118542E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3499761 magnetization 

 Broyden mixing:
  rms(total) = 0.10683E-02    rms(broyden)= 0.10683E-02
  rms(prec ) = 0.13977E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5663
  2.2395  1.0191  1.4402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.80617628
  -Hartree energ DENC   =      -371.15596800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.56042345
  PAW double counting   =       670.61391990     -672.32841186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.74041850
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10251674 eV

  energy without entropy =      -19.10251674  energy(sigma->0) =      -19.10251674


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




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


    POTLOK:  cpu time      1.6266: real time      1.6267
    SETDIJ:  cpu time      0.1705: real time      0.1709
     EDDAV:  cpu time      0.3902: real time      0.3902
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0846: real time      0.0846
    MIXING:  cpu time      0.0798: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time      2.3519: real time      2.3523

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1292398E-05  (-0.1300314E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3499641 magnetization 

 Broyden mixing:
  rms(total) = 0.43985E-03    rms(broyden)= 0.43952E-03
  rms(prec ) = 0.73780E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5559
  2.5408  1.5704  1.2724  0.8401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.80617628
  -Hartree energ DENC   =      -371.15888414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.56062635
  PAW double counting   =       671.00875931     -672.72350559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.73745223
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10251803 eV

  energy without entropy =      -19.10251803  energy(sigma->0) =      -19.10251803


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




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


    POTLOK:  cpu time      1.6235: real time      1.6241
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.3876: real time      0.3876
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0822: real time      0.0822
    MIXING:  cpu time      0.0800: real time      0.0800
    --------------------------------------------
      LOOP:  cpu time      2.3442: real time      2.3448

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3888797E-05  (-0.5007367E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3499642 magnetization 

 Broyden mixing:
  rms(total) = 0.21996E-03    rms(broyden)= 0.21991E-03
  rms(prec ) = 0.45101E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5864
  2.3990  1.9808  1.5856  0.8991  1.0676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.80617628
  -Hartree energ DENC   =      -371.16023296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.56069384
  PAW double counting   =       671.10903671     -672.82382550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.73613228
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10252192 eV

  energy without entropy =      -19.10252192  energy(sigma->0) =      -19.10252192


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




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


    POTLOK:  cpu time      1.5420: real time      1.5426
    SETDIJ:  cpu time      0.1703: real time      0.1703
     EDDAV:  cpu time      0.2844: real time      0.2844
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0795: real time      0.0801
    MIXING:  cpu time      0.0807: real time      0.0807
    --------------------------------------------
      LOOP:  cpu time      2.1571: real time      2.1582

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1789116E-04  (-0.2048727E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3499633 magnetization 

 Broyden mixing:
  rms(total) = 0.12517E-03    rms(broyden)= 0.12515E-03
  rms(prec ) = 0.25627E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9252
  4.1197  2.5420  0.8902  0.9872  1.6117  1.4002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.80617628
  -Hartree energ DENC   =      -371.16136556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.56070353
  PAW double counting   =       671.03770219     -672.75242275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.73509551
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10253981 eV

  energy without entropy =      -19.10253981  energy(sigma->0) =      -19.10253981


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




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


    POTLOK:  cpu time      1.5403: real time      1.5404
    SETDIJ:  cpu time      0.1703: real time      0.1703
     EDDAV:  cpu time      0.2847: real time      0.2853
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0754: real time      0.0754
    MIXING:  cpu time      0.0813: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time      2.1522: real time      2.1528

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1565957E-04  (-0.2198240E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3499671 magnetization 

 Broyden mixing:
  rms(total) = 0.13028E-03    rms(broyden)= 0.13025E-03
  rms(prec ) = 0.16929E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8627
  4.4567  2.4979  1.6028  1.6028  1.0334  1.0334  0.8120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.80617628
  -Hartree energ DENC   =      -371.16164263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.56069082
  PAW double counting   =       671.03339672     -672.74810495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.73483371
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10255547 eV

  energy without entropy =      -19.10255547  energy(sigma->0) =      -19.10255547


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




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


    POTLOK:  cpu time      1.5621: real time      1.5621
    SETDIJ:  cpu time      0.1703: real time      0.1709
     EDDAV:  cpu time      0.3803: real time      0.3803
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0755: real time      0.0756
    MIXING:  cpu time      0.0817: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time      2.2701: real time      2.2707

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9042527E-05  (-0.7629808E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3499656 magnetization 

 Broyden mixing:
  rms(total) = 0.29410E-04    rms(broyden)= 0.29405E-04
  rms(prec ) = 0.66631E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2092
  6.4959  2.7826  2.5452  1.7050  1.3248  0.9833  0.9833  0.8537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.80617628
  -Hartree energ DENC   =      -371.16182967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.56069524
  PAW double counting   =       671.05721480     -672.77195142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.73463175
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10256451 eV

  energy without entropy =      -19.10256451  energy(sigma->0) =      -19.10256451


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




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


    POTLOK:  cpu time      1.5593: real time      1.5601
    SETDIJ:  cpu time      0.1704: real time      0.1704
     EDDAV:  cpu time      0.3795: real time      0.3795
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0757: real time      0.0757
    MIXING:  cpu time      0.0823: real time      0.0823
    --------------------------------------------
      LOOP:  cpu time      2.2673: real time      2.2680

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5786597E-05  (-0.5568964E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3499629 magnetization 

 Broyden mixing:
  rms(total) = 0.68998E-04    rms(broyden)= 0.68993E-04
  rms(prec ) = 0.79549E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1566
  6.6548  2.9524  2.0581  2.0581  1.6692  1.1956  0.8764  0.9727  0.9727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.80617628
  -Hartree energ DENC   =      -371.16201894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.56069962
  PAW double counting   =       671.05751055     -672.77225884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.73444097
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10257030 eV

  energy without entropy =      -19.10257030  energy(sigma->0) =      -19.10257030


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




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


    POTLOK:  cpu time      1.5606: real time      1.5607
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.4746: real time      0.4750
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0761: real time      0.0762
    MIXING:  cpu time      0.0832: real time      0.0832
    --------------------------------------------
      LOOP:  cpu time      2.3650: real time      2.3656

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2930406E-05  (-0.1867104E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3499648 magnetization 

 Broyden mixing:
  rms(total) = 0.20097E-04    rms(broyden)= 0.20087E-04
  rms(prec ) = 0.28565E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3522
  7.9153  4.0921  2.5488  2.3517  1.7928  1.2683  0.9973  0.9973  0.8683  0.6899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.80617628
  -Hartree energ DENC   =      -371.16119020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.56065245
  PAW double counting   =       671.04229372     -672.75702014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.73524734
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10257323 eV

  energy without entropy =      -19.10257323  energy(sigma->0) =      -19.10257323


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




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


    POTLOK:  cpu time      1.5738: real time      1.5739
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.3721: real time      0.3728
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1165: real time      2.1173

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5692808E-06  (-0.2334305E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3499648 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.80617628
  -Hartree energ DENC   =      -371.16121169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.56065453
  PAW double counting   =       671.04558427     -672.76031240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.73522679
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10257380 eV

  energy without entropy =      -19.10257380  energy(sigma->0) =      -19.10257380


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8657       2 -43.8662       3 -43.8662       4 -72.5166
 
 
 
 E-fermi :  -5.2064     XC(G=0):  -0.6536     alpha+bet : -0.1697

 val. band max:       -5.4749852477   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6503536278   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8246316199
 Fermi energy:        -5.2063590863

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2935      2.00000
      2     -12.0498      2.00000
      3     -12.0494      2.00000
      4      -5.4750      2.00000
      5      -0.6504      0.00000
      6       0.8257      0.00000
      7       0.9234      0.00000
      8       0.9295      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
 -2.365  -4.082  -0.000   0.002   0.015
 -4.082  -6.960  -0.000   0.004   0.031
 -0.000  -0.000  -0.326  -0.000  -0.000
  0.002   0.004  -0.000  -0.326   0.004
  0.015   0.031  -0.000   0.004  -0.294
 total augmentation occupancy for first ion, spin component:           1
  4.101  -0.788   0.000  -0.103  -0.728
 -0.788   0.178  -0.000   0.022   0.137
  0.000  -0.000   0.018   0.000  -0.000
 -0.103   0.022   0.000   0.045   0.013
 -0.728   0.137  -0.000   0.013   0.130


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


    CHARGE:  cpu time      0.0869: real time      0.0869
    FORLOC:  cpu time      0.1276: real time      0.1277
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.1861: real time      0.1861
    FORCOR:  cpu time      1.6557: real time      1.6565
    FORHAR:  cpu time      0.3948: real time      0.3948
    MIXING:  cpu time      0.0844: real time      0.0844
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      81.38527    81.38611   -38.96525     0.00000    -0.00000    -0.00140
  Hartree   130.84694   130.84719   109.46764     0.00000    -0.00000    -0.00102
  E(xc)     -31.46226   -31.46228   -31.87254    -0.00000     0.00000    -0.00000
  Local    -274.51694  -274.51359  -168.63504    -0.00000     0.00000     0.00217
  n-local   -24.75668   -24.75397   -26.42951     0.00000     0.00000    -0.00039
  augment     1.19469     1.19463     2.15509    -0.00000     0.00000    -0.00002
  Kinetic   120.64993   120.65142   153.38725    -0.00000     0.00000     0.00026
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.57183     3.58037    -0.66149    -0.00000     0.00000    -0.00040
  in kB       5.72270     5.73639    -1.05983    -0.00000     0.00000    -0.00064
  external pressure =        3.47 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
 -----------------------------------------------------------------------------------------------
   -.758E+02 0.379E-06 -.990E+01   0.879E+02 -.400E-15 0.117E+02   -.890E+01 0.391E-07 -.116E+01   0.574E-04 -.310E-06 -.417E-04
   0.379E+02 -.656E+02 -.990E+01   -.439E+02 0.761E+02 0.117E+02   0.445E+01 -.771E+01 -.116E+01   -.294E-04 0.492E-04 -.416E-04
   0.379E+02 0.656E+02 -.990E+01   -.439E+02 -.761E+02 0.117E+02   0.445E+01 0.771E+01 -.116E+01   -.287E-04 -.486E-04 -.427E-04
   -.118E-01 0.557E-05 0.210E+02   0.140E-01 0.129E-13 -.351E+02   0.190E-02 0.402E-06 0.122E+02   -.595E-05 -.516E-05 -.666E-03
 -----------------------------------------------------------------------------------------------
   0.787E-03 0.520E-05 -.866E+01   0.614E-14 -.175E-14 0.711E-14   -.118E-02 0.328E-06 0.866E+01   -.663E-05 -.493E-05 -.792E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.156709     -0.000000      0.620840
      4.53013      5.81383      5.00000        -1.580426      2.737387      0.620963
      4.53013      4.18617      5.00000        -1.580426     -2.737388      0.620963
      5.00000      5.00000      4.86035         0.004143      0.000001     -1.862765
 -----------------------------------------------------------------------------------
    total drift:                               -0.000396      0.000001      0.000124


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.10257380 eV

  energy  without entropy=      -19.10257380  energy(sigma->0) =      -19.10257380
 d Force =-0.1901159E-01[-0.186E-01,-0.194E-01]  d Energy =-0.1902143E-01 0.985E-05
 d Force =-0.3621902E+00[-0.351E+00,-0.374E+00]  d Ewald  =-0.3622192E+00 0.290E-04
 


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


    POTLOK:  cpu time      1.8200: real time      1.8200


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


 stress matrix after NEB project (eV)
      3.57183     -0.00000     -0.00040
     -0.00000      3.58037      0.00000
     -0.00040      0.00000     -0.66149
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    5.100450    3.580372


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     31.8984: real time     31.9102
    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):      239.843
                            User time (sec):      223.964
                          System time (sec):       15.880
                         Elapsed time (sec):      240.263
  
                   Maximum memory used (kb):      664948.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      5970593
                          Major page faults:            4
                 Voluntary context switches:          879
