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


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


 INCAR:
   SYSTEM = NH3 fixed-H constrained N inversion ring-polymer teaching case
   ENCUT = 400
   PREC = Accurate
   EDIFF = 1e-6
   EDIFFG = -0.02
   ISPIN = 1
   ISYM = 0
   ISMEAR = 0
   SIGMA = 0.05
   NELM = 160
   ALGO = Normal
   LREAL = .FALSE.
   LASPH = .TRUE.
   IBRION = 3
   POTIM = 0
   NSW = 80
   ISIF = 2
   ICHAIN = 4
   IMAGES = 4
   IOPT = 0
   NCORE = 1
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   QLTOL = 0.01
   QDR = 0.005
   QMAXMOVE = 0.02
   QDT = 0.05
   QNL = 4
   QIFCG = .TRUE.
   QTPZ = 100
   QDO_INS = .FALSE.
   QDO_PRE = .TRUE.
   QFTOL = 0.02

 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
   SHA256 =  030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6 H/POTCAR              
   COPYR  = (c) Copyright 15Jun2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   SHA256 =  e053789ff3a61a86a1b75d8a110fcc91f86041011e7b0817c7c99e4e8a6349d7 N/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE H 15Jun2001                   :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0736 (will be added to EATOM!!)
 
 
 POSCAR: H  N
  positions in cartesian coordinates
  No initial velocities read in


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 6.6.0, (04/01/26)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Quick-Min optimizer
 CHAIN: Read ICHAIN            4
 CHAIN: Running the Instanton method
 
 POSCAR: H  N
  positions in cartesian coordinates
  No initial velocities read in
 
 POSCAR: H  N
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.594  0.500  0.500-   4 0.95
   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  0.488-   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  0.488354716

  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  0.48835472
 
 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  4.88354716
 


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


 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         4088 (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      1.6727: real time      1.6728
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.4206: real time      0.4206
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2641: real time      2.2641

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2789873E+02  (-0.2032370E+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  =       124.55545182
  -Hartree energ DENC   =      -326.30517822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.91058446
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.18627648
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        27.89872614 eV

  energy without entropy =       27.89872614  energy(sigma->0) =       27.89872614


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




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


     EDDAV:  cpu time      0.3863: real time      0.3865
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3864: real time      0.3866

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4836427E+02  (-0.4836427E+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  =       124.55545182
  -Hartree energ DENC   =      -326.30517822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.91058446
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -146.55054918
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.46554657 eV

  energy without entropy =      -20.46554657  energy(sigma->0) =      -20.46554657


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




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


     EDDAV:  cpu time      0.2881: real time      0.2881
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2882: real time      0.2882

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2597048E+01  (-0.2597048E+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  =       124.55545182
  -Hartree energ DENC   =      -326.30517822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.91058446
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.14759691
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.06259430 eV

  energy without entropy =      -23.06259430  energy(sigma->0) =      -23.06259430


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




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


     EDDAV:  cpu time      0.4867: real time      0.4868
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4868: real time      0.4869

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2366160E-01  (-0.2366160E-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  =       124.55545182
  -Hartree energ DENC   =      -326.30517822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.91058446
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.17125851
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.08625590 eV

  energy without entropy =      -23.08625590  energy(sigma->0) =      -23.08625590


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




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


     EDDAV:  cpu time      0.3868: real time      0.3868
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0992: real time      0.0992
    MIXING:  cpu time      0.0781: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time      0.5643: real time      0.5643

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3116304E-05  (-0.3116303E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.4679354 magnetization 

 Broyden mixing:
  rms(total) = 0.10443E+01    rms(broyden)= 0.10431E+01
  rms(prec ) = 0.14206E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -326.30517822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.91058446
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.17126163
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.08625901 eV

  energy without entropy =      -23.08625901  energy(sigma->0) =      -23.08625901


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




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


    POTLOK:  cpu time      1.6306: real time      1.6306
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.2888: real time      0.2888
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0863: real time      0.0863
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.2559: real time      2.2559

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3639028E+01  (-0.1373621E+01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3726070 magnetization 

 Broyden mixing:
  rms(total) = 0.46807E+00    rms(broyden)= 0.46787E+00
  rms(prec ) = 0.55445E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0414
  1.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -353.79945406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.49958153
  PAW double counting   =       364.24573905     -365.79722027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.29309097
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.44723090 eV

  energy without entropy =      -19.44723090  energy(sigma->0) =      -19.44723090


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




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


    POTLOK:  cpu time      1.6228: real time      1.6228
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.2872: real time      0.2880
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0849
    MIXING:  cpu time      0.0789: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      2.2450: real time      2.2457

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2761976E+00  (-0.7075943E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3560521 magnetization 

 Broyden mixing:
  rms(total) = 0.30048E+00    rms(broyden)= 0.30044E+00
  rms(prec ) = 0.33996E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8324
  1.2002  2.4647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -362.50398183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.04420046
  PAW double counting   =       498.43935402     -500.09388906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.75393071
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.17103331 eV

  energy without entropy =      -19.17103331  energy(sigma->0) =      -19.17103331


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




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


    POTLOK:  cpu time      1.6160: real time      1.6160
    SETDIJ:  cpu time      0.1715: real time      0.1717
     EDDAV:  cpu time      0.2852: real time      0.2852
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0857: real time      0.0857
    MIXING:  cpu time      0.0789: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      2.2374: real time      2.2376

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1231916E+00  (-0.1340646E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3563730 magnetization 

 Broyden mixing:
  rms(total) = 0.41852E-01    rms(broyden)= 0.41831E-01
  rms(prec ) = 0.62723E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4448
  2.3414  1.1641  0.8289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -368.86525872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.50890500
  PAW double counting   =       697.80780619     -699.53535591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -104.66115209
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04784171 eV

  energy without entropy =      -19.04784171  energy(sigma->0) =      -19.04784171


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




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


    POTLOK:  cpu time      1.6155: real time      1.6158
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.4799: real time      0.4799
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0858: real time      0.0858
    MIXING:  cpu time      0.0797: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.4323: real time      2.4327

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1283885E-02  (-0.1395989E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3534181 magnetization 

 Broyden mixing:
  rms(total) = 0.24409E-01    rms(broyden)= 0.24380E-01
  rms(prec ) = 0.43302E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5383
  1.9806  1.9806  1.0960  1.0960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -369.63734869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54071563
  PAW double counting   =       690.38700571     -692.11735662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -103.91678767
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04655782 eV

  energy without entropy =      -19.04655782  energy(sigma->0) =      -19.04655782


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




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


    POTLOK:  cpu time      1.6075: real time      1.6082
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.2830: real time      0.2832
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0857: real time      0.0857
    MIXING:  cpu time      0.0805: real time      0.0805
    --------------------------------------------
      LOOP:  cpu time      2.2280: real time      2.2289

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2563384E-02  (-0.4057653E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3540708 magnetization 

 Broyden mixing:
  rms(total) = 0.13615E-01    rms(broyden)= 0.13614E-01
  rms(prec ) = 0.23478E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7311
  3.1644  2.3984  1.1862  0.9534  0.9534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -370.61336740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55858704
  PAW double counting   =       668.95204153     -670.66960010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.97399610
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04912121 eV

  energy without entropy =      -19.04912121  energy(sigma->0) =      -19.04912121


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




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


    POTLOK:  cpu time      1.5997: real time      1.5997
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.4842: real time      0.4847
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0884: real time      0.0884
    MIXING:  cpu time      0.0808: real time      0.0808
    --------------------------------------------
      LOOP:  cpu time      2.4244: real time      2.4249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1380062E-03  (-0.4624889E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3525488 magnetization 

 Broyden mixing:
  rms(total) = 0.74367E-02    rms(broyden)= 0.74238E-02
  rms(prec ) = 0.13569E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9798
  4.0088  2.6643  2.0697  1.1888  0.9735  0.9735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.56051555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.60530372
  PAW double counting   =       673.81217083     -675.53480256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.06835345
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04898320 eV

  energy without entropy =      -19.04898320  energy(sigma->0) =      -19.04898320


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




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


    POTLOK:  cpu time      1.6087: real time      1.6089
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.4882: real time      0.4882
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0848: real time      0.0848
    MIXING:  cpu time      0.0819: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time      2.4349: real time      2.4352

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8012300E-02  (-0.2091486E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3523910 magnetization 

 Broyden mixing:
  rms(total) = 0.34377E-02    rms(broyden)= 0.34326E-02
  rms(prec ) = 0.57515E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9748
  4.3081  2.8003  2.4403  1.1720  1.1720  0.9655  0.9655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.80766274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.60049973
  PAW double counting   =       674.45774749     -676.18100946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.82378433
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05699550 eV

  energy without entropy =      -19.05699550  energy(sigma->0) =      -19.05699550


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




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


    POTLOK:  cpu time      1.6109: real time      1.6109
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.2934: real time      0.2939
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0881: real time      0.0881
    MIXING:  cpu time      0.0820: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time      2.2456: real time      2.2461

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2223783E-02  (-0.3214729E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3525433 magnetization 

 Broyden mixing:
  rms(total) = 0.35074E-02    rms(broyden)= 0.35072E-02
  rms(prec ) = 0.46688E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3080
  5.9862  3.6398  2.4490  2.2460  1.2161  0.9613  0.9613  1.0043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.79251592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59870147
  PAW double counting   =       677.75369804     -679.47760250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.83871419
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05921928 eV

  energy without entropy =      -19.05921928  energy(sigma->0) =      -19.05921928


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




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


    POTLOK:  cpu time      1.5972: real time      1.5972
    SETDIJ:  cpu time      0.1710: real time      0.1714
     EDDAV:  cpu time      0.2869: real time      0.2869
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0887: real time      0.0887
    MIXING:  cpu time      0.0828: real time      0.0828
    --------------------------------------------
      LOOP:  cpu time      2.2268: real time      2.2272

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1934387E-02  (-0.4111804E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3525053 magnetization 

 Broyden mixing:
  rms(total) = 0.76658E-03    rms(broyden)= 0.76634E-03
  rms(prec ) = 0.14224E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4112
  6.7572  3.7841  2.7681  2.4620  1.8000  1.2056  0.9629  0.9629  0.9978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.76922113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59352610
  PAW double counting   =       676.37517969     -678.09825466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.85959749
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06115367 eV

  energy without entropy =      -19.06115367  energy(sigma->0) =      -19.06115367


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




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


    POTLOK:  cpu time      1.5995: real time      1.5997
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.3857: real time      0.3857
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0882: real time      0.0882
    MIXING:  cpu time      0.0835: real time      0.0835
    --------------------------------------------
      LOOP:  cpu time      2.3282: real time      2.3284

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4814384E-03  (-0.7883939E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524494 magnetization 

 Broyden mixing:
  rms(total) = 0.77165E-03    rms(broyden)= 0.77082E-03
  rms(prec ) = 0.94226E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4703
  7.5900  4.4575  3.0219  2.3032  2.3032  1.2060  1.0492  0.9606  0.9606  0.8512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.76258760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59276851
  PAW double counting   =       675.55689576     -677.27979772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.86612788
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06163511 eV

  energy without entropy =      -19.06163511  energy(sigma->0) =      -19.06163511


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




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


    POTLOK:  cpu time      1.6097: real time      1.6098
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.3764: real time      0.3766
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0850: real time      0.0850
    MIXING:  cpu time      0.0843: real time      0.0843
    --------------------------------------------
      LOOP:  cpu time      2.3267: real time      2.3270

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8539469E-04  (-0.4387918E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524711 magnetization 

 Broyden mixing:
  rms(total) = 0.23587E-03    rms(broyden)= 0.23578E-03
  rms(prec ) = 0.36292E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6238
  8.2161  4.9784  3.4606  2.6937  2.3044  2.1050  1.2077  0.9666  0.9666  1.0238
  0.9394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.75784887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59270071
  PAW double counting   =       675.85469872     -677.57774432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87074057
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06172050 eV

  energy without entropy =      -19.06172050  energy(sigma->0) =      -19.06172050


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




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


    POTLOK:  cpu time      1.6003: real time      1.6003
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.2811: real time      0.2813
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0804: real time      0.0804
    MIXING:  cpu time      0.0851: real time      0.0851
    --------------------------------------------
      LOOP:  cpu time      2.2178: real time      2.2181

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4701319E-04  (-0.2636583E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524727 magnetization 

 Broyden mixing:
  rms(total) = 0.96254E-04    rms(broyden)= 0.96247E-04
  rms(prec ) = 0.13757E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6136
  8.5116  5.2512  3.6180  2.9467  2.4248  2.2622  0.9706  0.9706  0.9991  0.9991
  1.2043  1.2043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.75341539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59226876
  PAW double counting   =       675.83604955     -677.55911146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87477279
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06176752 eV

  energy without entropy =      -19.06176752  energy(sigma->0) =      -19.06176752


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




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


    POTLOK:  cpu time      1.5983: real time      1.5983
    SETDIJ:  cpu time      0.1710: real time      0.1712
     EDDAV:  cpu time      0.2832: real time      0.2832
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0858: real time      0.0858
    --------------------------------------------
      LOOP:  cpu time      2.2157: real time      2.2159

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5992822E-05  (-0.7019653E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524848 magnetization 

 Broyden mixing:
  rms(total) = 0.11265E-03    rms(broyden)= 0.11261E-03
  rms(prec ) = 0.13938E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5164
  8.5264  5.2746  3.7081  2.7056  2.3920  1.9771  1.9771  1.1883  0.9678  0.9678
  1.0848  1.0231  0.9208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.74979032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59208247
  PAW double counting   =       675.91532484     -677.63836917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87823515
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06177351 eV

  energy without entropy =      -19.06177351  energy(sigma->0) =      -19.06177351


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




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


    POTLOK:  cpu time      1.5918: real time      1.5919
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.4735: real time      0.4735
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0834: real time      0.0834
    MIXING:  cpu time      0.0868: real time      0.0868
    --------------------------------------------
      LOOP:  cpu time      2.4065: real time      2.4067

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1965112E-05  (-0.1786326E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524755 magnetization 

 Broyden mixing:
  rms(total) = 0.22600E-04    rms(broyden)= 0.22558E-04
  rms(prec ) = 0.44938E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5414
  8.6230  5.5131  3.9991  2.9427  2.4679  2.4274  2.2040  0.9691  0.9691  0.9480
  0.9920  1.2296  1.1470  1.1470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.75304288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59227710
  PAW double counting   =       675.87722080     -677.60026835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87517596
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06177547 eV

  energy without entropy =      -19.06177547  energy(sigma->0) =      -19.06177547


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




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


    POTLOK:  cpu time      1.5972: real time      1.5978
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.2850: real time      0.2853
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0800: real time      0.0800
    MIXING:  cpu time      0.0874: real time      0.0874
    --------------------------------------------
      LOOP:  cpu time      2.2207: real time      2.2216

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1316570E-05  (-0.5775416E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524776 magnetization 

 Broyden mixing:
  rms(total) = 0.14377E-04    rms(broyden)= 0.14372E-04
  rms(prec ) = 0.27348E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5571
  8.6569  5.6165  4.2581  3.1370  2.7355  2.3275  2.1406  2.1406  1.2285  1.2093
  0.9672  0.9672  1.0362  0.9674  0.9674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.75203101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59223069
  PAW double counting   =       675.87652099     -677.59955961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87615166
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06177679 eV

  energy without entropy =      -19.06177679  energy(sigma->0) =      -19.06177679


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




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


    POTLOK:  cpu time      1.5865: real time      1.5866
    SETDIJ:  cpu time      0.1710: real time      0.1712
     EDDAV:  cpu time      0.2836: real time      0.2836
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0808: real time      0.0808
    MIXING:  cpu time      0.0882: real time      0.0882
    --------------------------------------------
      LOOP:  cpu time      2.2102: real time      2.2105

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1381472E-05  (-0.4074346E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524777 magnetization 

 Broyden mixing:
  rms(total) = 0.74478E-05    rms(broyden)= 0.74467E-05
  rms(prec ) = 0.14063E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6007
  8.6699  5.7625  4.9880  3.6970  2.9206  2.5655  2.3448  1.7143  1.7143  0.9674
  0.9674  0.9720  0.9720  0.9968  1.1794  1.1794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.75206508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224601
  PAW double counting   =       675.88177576     -677.60481904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87612963
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06177817 eV

  energy without entropy =      -19.06177817  energy(sigma->0) =      -19.06177817


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




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


    POTLOK:  cpu time      1.5722: real time      1.5726
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.3712: real time      0.3712
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1143: real time      2.1147

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4294008E-06  (-0.1206596E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524777 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.75200653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224955
  PAW double counting   =       675.87392141     -677.59696595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87619090
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06177860 eV

  energy without entropy =      -19.06177860  energy(sigma->0) =      -19.06177860


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9087       2 -43.9093       3 -43.9093       4 -72.5102
 
 
 
 E-fermi :  -5.2017     XC(G=0):  -0.6541     alpha+bet : -0.1697

 val. band max:       -5.4481554159   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6449417800   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8032136359
 Fermi energy:        -5.2017308664

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2983      2.00000
      2     -12.0960      2.00000
      3     -12.0956      2.00000
      4      -5.4482      2.00000
      5      -0.6449      0.00000
      6       0.8406      0.00000
      7       0.9247      0.00000
      8       0.9307      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  -4.083   0.000   0.002   0.016
 -4.083  -6.961   0.000   0.003   0.031
  0.000   0.000  -0.325   0.000  -0.000
  0.002   0.003   0.000  -0.326   0.004
  0.016   0.031  -0.000   0.004  -0.294
 total augmentation occupancy for first ion, spin component:           1
  4.107  -0.787  -0.000  -0.087  -0.737
 -0.787   0.177   0.000   0.019   0.138
 -0.000   0.000   0.018   0.000   0.000
 -0.087   0.019   0.000   0.045   0.011
 -0.737   0.138   0.000   0.011   0.133


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


    CHARGE:  cpu time      0.0881: real time      0.0881
    FORLOC:  cpu time      0.1281: real time      0.1281
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1872: real time      0.1872
    FORCOR:  cpu time      1.6553: real time      1.6554
    FORHAR:  cpu time      0.4016: real time      0.4016
    MIXING:  cpu time      0.0896: real time      0.0896
    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      82.49375    82.49459   -40.43293     0.00000     0.00000    -0.00117
  Hartree   131.16621   131.16643   109.41845    -0.00000    -0.00000    -0.00085
  E(xc)     -31.49301   -31.49303   -31.91110     0.00000     0.00000    -0.00000
  Local    -275.55105  -275.54759  -167.60190     0.00000     0.00000     0.00180
  n-local   -24.89264   -24.88989   -26.54355    -0.00000    -0.00000    -0.00035
  augment     1.19273     1.19267     2.17716     0.00000     0.00000    -0.00002
  Kinetic   120.68348   120.68508   153.93103     0.00000     0.00000     0.00023
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.83033     3.83912    -0.73200     0.00000     0.00000    -0.00035
  in kB       6.13688     6.15095    -1.17279     0.00000     0.00000    -0.00056
  external pressure =        3.71 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
 -----------------------------------------------------------------------------------------------
   -.763E+02 0.142E-06 -.831E+01   0.886E+02 -.401E-15 0.984E+01   -.901E+01 0.261E-07 -.982E+00   -.596E-04 -.130E-06 -.659E-05
   0.381E+02 -.661E+02 -.831E+01   -.443E+02 0.768E+02 0.984E+01   0.451E+01 -.780E+01 -.982E+00   0.288E-04 -.518E-04 -.691E-05
   0.381E+02 0.661E+02 -.831E+01   -.443E+02 -.768E+02 0.984E+01   0.451E+01 0.780E+01 -.982E+00   0.290E-04 0.517E-04 -.696E-05
   -.118E-01 0.120E-05 0.177E+02   0.140E-01 -.129E-13 -.295E+02   0.193E-02 0.860E-06 0.102E+02   -.739E-05 -.159E-05 -.351E-04
 -----------------------------------------------------------------------------------------------
   0.802E-03 0.140E-05 -.725E+01   -.867E-14 0.955E-15 0.000E+00   -.120E-02 0.868E-06 0.725E+01   -.917E-05 -.176E-05 -.556E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.343850     -0.000000      0.548622
      4.53013      5.81383      5.00000        -1.674030      2.899537      0.548713
      4.53013      4.18617      5.00000        -1.674030     -2.899537      0.548713
      5.00000      5.00000      4.88355         0.004211      0.000000     -1.646047
 -----------------------------------------------------------------------------------
    total drift:                               -0.000406      0.000001      0.000264


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.06177860 eV

  energy  without entropy=      -19.06177860  energy(sigma->0) =      -19.06177860
 


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


    POTLOK:  cpu time      1.8482: real time      1.8482


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


 stress matrix after NEB project (eV)
      3.83033      0.00000     -0.00035
      0.00000      3.83912      0.00000
     -0.00035      0.00000     -0.73200
  FORCES: max atom, RMS     1.646052    0.823026
  FORCE total and by dimension    1.646052    1.646047
  Stress total and by dimension    5.472305    3.839119


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


      MLFF:  cpu time      0.0022: real time      0.0028
    WAVPRE:  cpu time      0.3371: real time      0.3372
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0070: real time      0.0070
     LOOP+:  cpu time     48.2518: real time     48.2604


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




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


    POTLOK:  cpu time      1.6525: real time      1.6526
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.2878: real time      0.2880
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0854
    MIXING:  cpu time      0.0778: real time      0.0778
    --------------------------------------------
      LOOP:  cpu time      2.2744: real time      2.2747

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1286081E-02  (-0.1103934E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524749 magnetization 

 Broyden mixing:
  rms(total) = 0.69731E-02    rms(broyden)= 0.69255E-02
  rms(prec ) = 0.83862E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55703059
  -Hartree energ DENC   =      -371.75050417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59218494
  PAW double counting   =       675.87840523     -677.60144766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87792301
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06049209 eV

  energy without entropy =      -19.06049209  energy(sigma->0) =      -19.06049209


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




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


    POTLOK:  cpu time      1.6082: real time      1.6083
    SETDIJ:  cpu time      0.1714: real time      0.1719
     EDDAV:  cpu time      0.3838: real time      0.3838
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0846: real time      0.0846
    MIXING:  cpu time      0.0783: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time      2.3264: real time      2.3270

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2456993E-04  (-0.1472576E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524901 magnetization 

 Broyden mixing:
  rms(total) = 0.49151E-02    rms(broyden)= 0.49104E-02
  rms(prec ) = 0.60218E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1896
  1.1896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55703059
  -Hartree energ DENC   =      -371.75156878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225430
  PAW double counting   =       675.78126006     -677.50429969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87695514
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06051666 eV

  energy without entropy =      -19.06051666  energy(sigma->0) =      -19.06051666


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




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


    POTLOK:  cpu time      1.6068: real time      1.6071
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.3824: real time      0.3824
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0851
    MIXING:  cpu time      0.0791: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time      2.3255: real time      2.3258

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5155591E-04  (-0.1309633E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524923 magnetization 

 Broyden mixing:
  rms(total) = 0.17756E-02    rms(broyden)= 0.17745E-02
  rms(prec ) = 0.20545E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4869
  1.1603  1.8135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55703059
  -Hartree energ DENC   =      -371.75159118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224459
  PAW double counting   =       675.84005070     -677.56312025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87684155
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06046510 eV

  energy without entropy =      -19.06046510  energy(sigma->0) =      -19.06046510


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




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


    POTLOK:  cpu time      1.5944: real time      1.5945
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.3803: real time      0.3808
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0858: real time      0.0858
    MIXING:  cpu time      0.0792: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time      2.3112: real time      2.3117

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3663611E-05  (-0.2967980E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524905 magnetization 

 Broyden mixing:
  rms(total) = 0.41430E-03    rms(broyden)= 0.41359E-03
  rms(prec ) = 0.47828E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3933
  2.1072  1.0364  1.0364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55703059
  -Hartree energ DENC   =      -371.75070391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59220215
  PAW double counting   =       675.93202422     -677.65511566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87766816
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06046877 eV

  energy without entropy =      -19.06046877  energy(sigma->0) =      -19.06046877


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




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


    POTLOK:  cpu time      1.5923: real time      1.5924
    SETDIJ:  cpu time      0.1712: real time      0.1717
     EDDAV:  cpu time      0.3789: real time      0.3789
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0847: real time      0.0847
    MIXING:  cpu time      0.0797: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.3069: real time      2.3076

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2602362E-05  (-0.2696063E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524845 magnetization 

 Broyden mixing:
  rms(total) = 0.24971E-03    rms(broyden)= 0.24962E-03
  rms(prec ) = 0.30699E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5076
  2.4509  1.3727  1.3727  0.8340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55703059
  -Hartree energ DENC   =      -371.75186587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59227510
  PAW double counting   =       675.91187241     -677.63496804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87657754
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06047137 eV

  energy without entropy =      -19.06047137  energy(sigma->0) =      -19.06047137


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




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


    POTLOK:  cpu time      1.5942: real time      1.5945
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.3809: real time      0.3809
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0865: real time      0.0865
    MIXING:  cpu time      0.0804: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time      2.3132: real time      2.3136

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1703660E-05  (-0.6763187E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524837 magnetization 

 Broyden mixing:
  rms(total) = 0.12048E-03    rms(broyden)= 0.12047E-03
  rms(prec ) = 0.17545E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5219
  2.6005  1.7878  1.2842  0.9684  0.9684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55703059
  -Hartree energ DENC   =      -371.75187774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59226912
  PAW double counting   =       675.88957317     -677.61265837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87657184
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06047307 eV

  energy without entropy =      -19.06047307  energy(sigma->0) =      -19.06047307


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




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


    POTLOK:  cpu time      1.5925: real time      1.5931
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.4824: real time      0.4827
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0882: real time      0.0882
    MIXING:  cpu time      0.0810: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time      2.4153: real time      2.4162

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1860602E-05  (-0.2819811E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524844 magnetization 

 Broyden mixing:
  rms(total) = 0.35878E-04    rms(broyden)= 0.35835E-04
  rms(prec ) = 0.86271E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5871
  2.6600  2.1724  1.4137  1.4137  0.9313  0.9313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55703059
  -Hartree energ DENC   =      -371.75158322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225004
  PAW double counting   =       675.87589176     -677.59896698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87685911
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06047493 eV

  energy without entropy =      -19.06047493  energy(sigma->0) =      -19.06047493


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




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


    POTLOK:  cpu time      1.5850: real time      1.5852
    SETDIJ:  cpu time      0.1714: real time      0.1716
     EDDAV:  cpu time      0.4795: real time      0.4795
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0872: real time      0.0872
    MIXING:  cpu time      0.0813: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time      2.4045: real time      2.4048

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2833323E-05  (-0.2245161E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524852 magnetization 

 Broyden mixing:
  rms(total) = 0.41975E-04    rms(broyden)= 0.41970E-04
  rms(prec ) = 0.57375E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7634
  3.4973  2.4995  1.6733  1.6733  0.9072  1.0465  1.0465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55703059
  -Hartree energ DENC   =      -371.75138497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59223847
  PAW double counting   =       675.87876380     -677.60183928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87704838
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06047777 eV

  energy without entropy =      -19.06047777  energy(sigma->0) =      -19.06047777


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




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


    POTLOK:  cpu time      1.5858: real time      1.5859
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.3874: real time      0.3874
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0739: real time      0.0739
    MIXING:  cpu time      0.0818: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time      2.3001: real time      2.3002

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1739048E-05  (-0.9405678E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524840 magnetization 

 Broyden mixing:
  rms(total) = 0.96365E-05    rms(broyden)= 0.96214E-05
  rms(prec ) = 0.20836E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8825
  4.8747  2.5732  1.6367  1.6367  0.9410  0.9410  1.2285  1.2285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55703059
  -Hartree energ DENC   =      -371.75164703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225291
  PAW double counting   =       675.88319264     -677.60627287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87679774
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06047951 eV

  energy without entropy =      -19.06047951  energy(sigma->0) =      -19.06047951


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




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


    POTLOK:  cpu time      1.5787: real time      1.5788
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.3889: real time      0.3891
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1387: real time      2.1390

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7811017E-06  (-0.1955581E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524840 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55703059
  -Hartree energ DENC   =      -371.75148718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224379
  PAW double counting   =       675.88246992     -677.60554781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87695158
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06048029 eV

  energy without entropy =      -19.06048029  energy(sigma->0) =      -19.06048029


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8284       2 -43.9504       3 -43.9504       4 -72.5104
 
 
 
 E-fermi :  -5.2015     XC(G=0):  -0.6524     alpha+bet : -0.1697

 val. band max:       -5.4482474075   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6439907365   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8042566710
 Fermi energy:        -5.2014600938

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2985      2.00000
      2     -12.1376      2.00000
      3     -12.0541      2.00000
      4      -5.4482      2.00000
      5      -0.6440      0.00000
      6       0.8350      0.00000
      7       0.9272      0.00000
      8       0.9312      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   0.003   0.031
 -0.000  -0.000  -0.326  -0.000  -0.000
  0.002   0.003  -0.000  -0.327   0.004
  0.015   0.031  -0.000   0.004  -0.295
 total augmentation occupancy for first ion, spin component:           1
  4.095  -0.789  -0.000  -0.085  -0.726
 -0.789   0.178   0.000   0.018   0.137
 -0.000   0.000   0.017   0.000   0.000
 -0.085   0.018   0.000   0.044   0.011
 -0.726   0.137   0.000   0.011   0.129


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


    CHARGE:  cpu time      0.0908: real time      0.0908
    FORLOC:  cpu time      0.1278: real time      0.1281
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1872: real time      0.1872
    FORCOR:  cpu time      1.6375: real time      1.6378
    FORHAR:  cpu time      0.3941: real time      0.3941
    MIXING:  cpu time      0.0822: real time      0.0822
    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      81.61107    83.37863   -40.43271     0.00000    -0.00000    -0.07122
  Hartree   131.09140   131.24149   109.41866     0.00000     0.00000     0.01390
  E(xc)     -31.49516   -31.49089   -31.91110     0.00000    -0.00000     0.00041
  Local    -274.93664  -276.16045  -167.60227    -0.00000    -0.00000     0.00585
  n-local   -24.86740   -24.91517   -26.54376     0.00000    -0.00000     0.00423
  augment     1.19930     1.18607     2.17722    -0.00000     0.00000     0.00067
  Kinetic   120.78584   120.58378   153.93151     0.00000    -0.00000    -0.01298
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.61927     4.05434    -0.73158     0.00000     0.00000    -0.05914
  in kB       5.79872     6.49577    -1.17213     0.00000     0.00000    -0.09476
  external pressure =        3.71 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
 -----------------------------------------------------------------------------------------------
   -.759E+02 0.295E-09 -.823E+01   0.878E+02 -.401E-15 0.969E+01   -.887E+01 0.475E-10 -.960E+00   0.747E-05 -.579E-10 0.552E-05
   0.379E+02 -.664E+02 -.835E+01   -.442E+02 0.773E+02 0.992E+01   0.450E+01 -.789E+01 -.992E+00   -.602E-05 0.399E-05 0.503E-06
   0.379E+02 0.664E+02 -.835E+01   -.442E+02 -.773E+02 0.992E+01   0.450E+01 0.789E+01 -.992E+00   -.602E-05 -.398E-05 0.503E-06
   -.254E+00 0.641E-08 0.177E+02   0.613E+00 0.128E-13 -.295E+02   0.154E+00 -.268E-09 0.102E+02   -.369E-04 -.545E-08 0.816E-05
 -----------------------------------------------------------------------------------------------
   -.281E+00 0.511E-08 -.725E+01   -.124E-13 -.177E-14 -.355E-14   0.281E+00 -.764E-09 0.725E+01   -.414E-04 -.466E-08 0.147E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.024501      0.000000      0.501164
      4.53013      5.81383      5.00000        -1.768820      3.032973      0.573079
      4.53013      4.18617      5.00000        -1.768820     -3.032973      0.573079
      4.99500      5.00000      4.88355         0.513139      0.000000     -1.647322
 -----------------------------------------------------------------------------------
    total drift:                               -0.000592     -0.000000      0.000262


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.06048029 eV

  energy  without entropy=      -19.06048029  energy(sigma->0) =      -19.06048029
 d Force =-0.1293374E-02[-0.257E-02,-0.211E-04]  d Energy =-0.1298313E-02 0.494E-05
 d Force =-0.1568530E-02[-0.307E-02,-0.699E-04]  d Ewald  =-0.1578767E-02 0.102E-04
 


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


    POTLOK:  cpu time      1.8237: real time      1.8245


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


 stress matrix after NEB project (eV)
      3.61927     -0.00000     -0.05914
      0.00000      4.05434     -0.00000
     -0.05914      0.00000     -0.73158
  FORCES: max atom, RMS     1.725393    0.862696
  FORCE total and by dimension    1.725393    1.647322
  Stress total and by dimension    5.484434    4.054340


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


      MLFF:  cpu time      0.0011: real time      0.0019
    WAVPRE:  cpu time      0.3378: real time      0.3379
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0071: real time      0.0071
     LOOP+:  cpu time     28.6480: real time     28.6553


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




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


    POTLOK:  cpu time      1.6495: real time      1.6496
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.2961: real time      0.2961
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0882: real time      0.0882
    MIXING:  cpu time      0.0779: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time      2.2828: real time      2.2829

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2080717E-03  (-0.4432382E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524123 magnetization 

 Broyden mixing:
  rms(total) = 0.14433E-01    rms(broyden)= 0.14339E-01
  rms(prec ) = 0.17495E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.74819260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59208637
  PAW double counting   =       675.88344314     -677.60652141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.88019688
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06068758 eV

  energy without entropy =      -19.06068758  energy(sigma->0) =      -19.06068758


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




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


    POTLOK:  cpu time      1.6093: real time      1.6094
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.3839: real time      0.3842
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0843: real time      0.0843
    MIXING:  cpu time      0.0784: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time      2.3266: real time      2.3271

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5057378E-04  (-0.4827066E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3525528 magnetization 

 Broyden mixing:
  rms(total) = 0.94977E-02    rms(broyden)= 0.94890E-02
  rms(prec ) = 0.11603E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3598
  1.3598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.74017243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59174718
  PAW double counting   =       676.30891662     -678.03191409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.88790808
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06063700 eV

  energy without entropy =      -19.06063700  energy(sigma->0) =      -19.06063700


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




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


    POTLOK:  cpu time      1.6063: real time      1.6064
    SETDIJ:  cpu time      0.1707: real time      0.1711
     EDDAV:  cpu time      0.2845: real time      0.2845
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0854
    MIXING:  cpu time      0.0786: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time      2.2257: real time      2.2262

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1852384E-03  (-0.6300765E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524631 magnetization 

 Broyden mixing:
  rms(total) = 0.26069E-02    rms(broyden)= 0.26037E-02
  rms(prec ) = 0.29418E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5078
  1.1413  1.8742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.75855149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59270067
  PAW double counting   =       676.09692064     -677.82011785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87009754
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06045177 eV

  energy without entropy =      -19.06045177  energy(sigma->0) =      -19.06045177


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




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


    POTLOK:  cpu time      1.5963: real time      1.5966
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.3818: real time      0.3818
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0856: real time      0.0856
    MIXING:  cpu time      0.0791: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time      2.3139: real time      2.3142

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1769708E-04  (-0.1111545E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524657 magnetization 

 Broyden mixing:
  rms(total) = 0.83516E-03    rms(broyden)= 0.83442E-03
  rms(prec ) = 0.96528E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4744
  2.2081  1.1076  1.1076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.75699461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59258924
  PAW double counting   =       675.94687837     -677.66998831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87164796
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06046946 eV

  energy without entropy =      -19.06046946  energy(sigma->0) =      -19.06046946


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




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


    POTLOK:  cpu time      1.5954: real time      1.5955
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.3788: real time      0.3792
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0848: real time      0.0849
    MIXING:  cpu time      0.0798: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time      2.3098: real time      2.3104

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6928846E-05  (-0.4009771E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524860 magnetization 

 Broyden mixing:
  rms(total) = 0.45864E-03    rms(broyden)= 0.45848E-03
  rms(prec ) = 0.59096E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5204
  2.2535  0.9806  1.4237  1.4237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.75154442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59226713
  PAW double counting   =       675.90432552     -677.62738935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87682908
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06047639 eV

  energy without entropy =      -19.06047639  energy(sigma->0) =      -19.06047639


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




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


    POTLOK:  cpu time      1.5960: real time      1.5961
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.4801: real time      0.4805
       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      2.4124: real time      2.4129

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4649263E-05  (-0.1085001E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524860 magnetization 

 Broyden mixing:
  rms(total) = 0.14143E-03    rms(broyden)= 0.14136E-03
  rms(prec ) = 0.25511E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5383
  2.5625  1.7075  1.3958  1.0129  1.0129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.75162706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59226791
  PAW double counting   =       675.89397039     -677.61704508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87674101
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06048104 eV

  energy without entropy =      -19.06048104  energy(sigma->0) =      -19.06048104


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




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


    POTLOK:  cpu time      1.5969: real time      1.5973
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.4842: real time      0.4843
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0885: real time      0.0885
    MIXING:  cpu time      0.0811: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time      2.4217: real time      2.4221

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4571758E-05  (-0.3266201E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524835 magnetization 

 Broyden mixing:
  rms(total) = 0.59571E-04    rms(broyden)= 0.59556E-04
  rms(prec ) = 0.16159E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5367
  2.6600  2.0060  1.3115  1.3115  0.9656  0.9656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.75194847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59228340
  PAW double counting   =       675.89080461     -677.61388663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87643233
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06048561 eV

  energy without entropy =      -19.06048561  energy(sigma->0) =      -19.06048561


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




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


    POTLOK:  cpu time      1.5926: real time      1.5926
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.4816: real time      0.4818
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0881: real time      0.0881
    MIXING:  cpu time      0.0816: real time      0.0816
    --------------------------------------------
      LOOP:  cpu time      2.4152: real time      2.4155

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7743316E-05  (-0.5277292E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524871 magnetization 

 Broyden mixing:
  rms(total) = 0.50458E-04    rms(broyden)= 0.50451E-04
  rms(prec ) = 0.97547E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7180
  3.5353  2.5150  1.5568  1.5568  0.9857  0.9857  0.8908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.75097962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59222483
  PAW double counting   =       675.87593946     -677.59900510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87736672
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06049336 eV

  energy without entropy =      -19.06049336  energy(sigma->0) =      -19.06049336


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




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


    POTLOK:  cpu time      1.5892: real time      1.5893
    SETDIJ:  cpu time      0.1713: real time      0.1715
     EDDAV:  cpu time      0.3866: real time      0.3866
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0731: real time      0.0731
    MIXING:  cpu time      0.0820: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time      2.3023: real time      2.3026

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4061594E-05  (-0.2633172E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524841 magnetization 

 Broyden mixing:
  rms(total) = 0.25678E-04    rms(broyden)= 0.25658E-04
  rms(prec ) = 0.47477E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8196
  4.3905  2.5520  1.8851  1.3927  1.3927  1.0028  1.0028  0.9385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.75156044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225468
  PAW double counting   =       675.87375716     -677.59682724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87681537
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06049742 eV

  energy without entropy =      -19.06049742  energy(sigma->0) =      -19.06049742


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




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


    POTLOK:  cpu time      1.5798: real time      1.5799
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.3906: real time      0.3906
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0837: real time      0.0837
    MIXING:  cpu time      0.0826: real time      0.0827
    --------------------------------------------
      LOOP:  cpu time      2.3077: real time      2.3078

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2838864E-05  (-0.1359207E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524835 magnetization 

 Broyden mixing:
  rms(total) = 0.26334E-04    rms(broyden)= 0.26327E-04
  rms(prec ) = 0.37801E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0671
  6.4704  2.7341  2.4068  1.5508  1.5508  1.0157  1.0157  0.9692  0.8903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.75164167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225872
  PAW double counting   =       675.88036434     -677.60343849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87673696
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06050026 eV

  energy without entropy =      -19.06050026  energy(sigma->0) =      -19.06050026


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




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


    POTLOK:  cpu time      1.5769: real time      1.5770
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.3903: real time      0.3908
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0881: real time      0.0881
    MIXING:  cpu time      0.0834: real time      0.0834
    --------------------------------------------
      LOOP:  cpu time      2.3098: real time      2.3104

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1246414E-05  (-0.4335208E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524842 magnetization 

 Broyden mixing:
  rms(total) = 0.73429E-05    rms(broyden)= 0.73369E-05
  rms(prec ) = 0.13599E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1847
  6.8614  2.6682  2.6682  2.6058  1.6092  1.4604  1.0235  1.0235  0.9172  1.0093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.75146643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224885
  PAW double counting   =       675.88467283     -677.60774798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87690256
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06050150 eV

  energy without entropy =      -19.06050150  energy(sigma->0) =      -19.06050150


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




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


    POTLOK:  cpu time      1.5864: real time      1.5865
    SETDIJ:  cpu time      0.1708: real time      0.1710
     EDDAV:  cpu time      0.2852: real time      0.2853
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.0426: real time      2.0429

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8469603E-06  (-0.2619203E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524842 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.75151509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225087
  PAW double counting   =       675.88199344     -677.60506879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87685658
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06050235 eV

  energy without entropy =      -19.06050235  energy(sigma->0) =      -19.06050235


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9918       2 -43.8687       3 -43.8687       4 -72.5104
 
 
 
 E-fermi :  -5.2029     XC(G=0):  -0.6561     alpha+bet : -0.1697

 val. band max:       -5.4482251914   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6456663255   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8025588659
 Fermi energy:        -5.2028927210

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2985      2.00000
      2     -12.1371      2.00000
      3     -12.0546      2.00000
      4      -5.4482      2.00000
      5      -0.6457      0.00000
      6       0.8338      0.00000
      7       0.9223      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
 -2.366  -4.084  -0.000   0.002   0.016
 -4.084  -6.964  -0.000   0.003   0.032
 -0.000  -0.000  -0.325  -0.000  -0.000
  0.002   0.003  -0.000  -0.326   0.004
  0.016   0.032  -0.000   0.004  -0.293
 total augmentation occupancy for first ion, spin component:           1
  4.117  -0.785   0.000  -0.089  -0.749
 -0.785   0.177  -0.000   0.019   0.139
  0.000  -0.000   0.018  -0.000  -0.000
 -0.089   0.019  -0.000   0.047   0.011
 -0.749   0.139  -0.000   0.011   0.137


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


    CHARGE:  cpu time      0.0878: real time      0.0878
    FORLOC:  cpu time      0.1280: real time      0.1280
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1871: real time      0.1871
    FORCOR:  cpu time      1.6579: real time      1.6583
    FORHAR:  cpu time      0.4026: real time      0.4026
    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      83.37693    81.61271   -40.43274    -0.00000    -0.00000     0.07175
  Hartree   131.24141   131.09128   109.41857    -0.00000    -0.00000    -0.01550
  E(xc)     -31.49088   -31.49519   -31.91111     0.00000    -0.00000    -0.00041
  Local    -276.16262  -274.93394  -167.60216     0.00000    -0.00000    -0.00357
  n-local   -24.91771   -24.86479   -26.54379    -0.00000    -0.00000    -0.00501
  augment     1.18608     1.19924     2.17722     0.00000    -0.00000    -0.00074
  Kinetic   120.58240   120.78732   153.93143     0.00000     0.00000     0.01333
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.04646     3.62750    -0.73171     0.00000    -0.00000     0.05985
  in kB       6.48314     5.81190    -1.17233     0.00000    -0.00000     0.09588
  external pressure =        3.71 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
 -----------------------------------------------------------------------------------------------
   -.766E+02 -.134E-10 -.840E+01   0.895E+02 -.401E-15 0.100E+02   -.916E+01 -.499E-12 -.100E+01   -.191E-04 0.140E-10 -.561E-06
   0.383E+02 -.657E+02 -.827E+01   -.444E+02 0.762E+02 0.976E+01   0.451E+01 -.772E+01 -.971E+00   0.149E-04 -.177E-04 -.719E-06
   0.383E+02 0.657E+02 -.827E+01   -.444E+02 -.762E+02 0.976E+01   0.451E+01 0.772E+01 -.971E+00   0.149E-04 0.177E-04 -.719E-06
   0.243E+00 -.753E-10 0.177E+02   -.610E+00 0.233E-16 -.295E+02   -.149E+00 -.449E-10 0.102E+02   -.641E-04 0.106E-09 0.223E-04
 -----------------------------------------------------------------------------------------------
   0.287E+00 -.977E-10 -.725E+01   0.555E-15 -.378E-15 0.000E+00   -.287E+00 -.490E-10 0.725E+01   -.533E-04 0.128E-09 0.203E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.673883      0.000000      0.597916
      4.53013      5.81383      5.00000        -1.578620      2.767982      0.524710
      4.53013      4.18617      5.00000        -1.578620     -2.767982      0.524710
      5.00500      5.00000      4.88355        -0.516643     -0.000000     -1.647335
 -----------------------------------------------------------------------------------
    total drift:                               -0.000198     -0.000000      0.000249


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.06050235 eV

  energy  without entropy=      -19.06050235  energy(sigma->0) =      -19.06050235
 d Force =-0.1752058E-04[-0.517E-02, 0.513E-02]  d Energy = 0.2206253E-04-0.396E-04
 d Force = 0.1672444E-04[-0.610E-02, 0.613E-02]  d Ewald  = 0.9878362E-04-0.821E-04
 


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


    POTLOK:  cpu time      1.8465: real time      1.8471


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


 stress matrix after NEB project (eV)
      4.04646     -0.00000      0.05985
      0.00000      3.62750     -0.00000
      0.05984     -0.00000     -0.73171
  FORCES: max atom, RMS     1.726451    0.863226
  FORCE total and by dimension    1.726451    1.647335
  Stress total and by dimension    5.484081    4.046459


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


      MLFF:  cpu time      0.0014: real time      0.0021
    WAVPRE:  cpu time      0.3363: real time      0.3364
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0071: real time      0.0071
     LOOP+:  cpu time     33.4383: real time     33.4452


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




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


    POTLOK:  cpu time      1.6500: real time      1.6501
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.2891: real time      0.2893
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0854
    MIXING:  cpu time      0.0778: real time      0.0778
    --------------------------------------------
      LOOP:  cpu time      2.2733: real time      2.2736

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7042518E-04  (-0.2215972E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3525600 magnetization 

 Broyden mixing:
  rms(total) = 0.10193E-01    rms(broyden)= 0.10126E-01
  rms(prec ) = 0.12358E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.74986082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59216686
  PAW double counting   =       675.88264693     -677.60572149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87854659
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06057193 eV

  energy without entropy =      -19.06057193  energy(sigma->0) =      -19.06057193


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




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


    POTLOK:  cpu time      1.6102: real time      1.6109
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.3842: real time      0.3842
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0846: real time      0.0846
    MIXING:  cpu time      0.0784: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time      2.3290: real time      2.3296

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1391508E-04  (-0.2541788E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3525129 magnetization 

 Broyden mixing:
  rms(total) = 0.67483E-02    rms(broyden)= 0.67414E-02
  rms(prec ) = 0.82437E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3503
  1.3503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.74832942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59218789
  PAW double counting   =       676.06167240     -677.78483860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87999348
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06055801 eV

  energy without entropy =      -19.06055801  energy(sigma->0) =      -19.06055801


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




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


    POTLOK:  cpu time      1.6089: real time      1.6091
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.3836: real time      0.3836
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0860
    MIXING:  cpu time      0.0791: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time      2.3283: real time      2.3292

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9589075E-04  (-0.3225425E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524719 magnetization 

 Broyden mixing:
  rms(total) = 0.18697E-02    rms(broyden)= 0.18669E-02
  rms(prec ) = 0.21062E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4997
  1.1617  1.8376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75430743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59245010
  PAW double counting   =       676.00873984     -677.73191261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87417522
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06046212 eV

  energy without entropy =      -19.06046212  energy(sigma->0) =      -19.06046212


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




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


    POTLOK:  cpu time      1.5940: real time      1.5941
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.2827: real time      0.2830
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0857: real time      0.0857
    MIXING:  cpu time      0.0795: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time      2.2129: real time      2.2132

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9102763E-05  (-0.4665597E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524799 magnetization 

 Broyden mixing:
  rms(total) = 0.58808E-03    rms(broyden)= 0.58774E-03
  rms(prec ) = 0.67657E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4448
  2.1697  1.0823  1.0823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75310278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59235762
  PAW double counting   =       675.95283199     -677.67593644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87536481
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06047123 eV

  energy without entropy =      -19.06047123  energy(sigma->0) =      -19.06047123


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




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


    POTLOK:  cpu time      1.6035: real time      1.6036
    SETDIJ:  cpu time      0.1711: real time      0.1717
     EDDAV:  cpu time      0.3824: real time      0.3824
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0851
    MIXING:  cpu time      0.0798: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time      2.3220: real time      2.3226

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4882211E-05  (-0.2129181E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524853 magnetization 

 Broyden mixing:
  rms(total) = 0.32907E-03    rms(broyden)= 0.32901E-03
  rms(prec ) = 0.41763E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5671
  2.3861  0.9663  1.5544  1.3614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75136967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224939
  PAW double counting   =       675.91858921     -677.64166969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87701854
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06047611 eV

  energy without entropy =      -19.06047611  energy(sigma->0) =      -19.06047611


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




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


    POTLOK:  cpu time      1.6026: real time      1.6029
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.4794: real time      0.4794
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0854
    MIXING:  cpu time      0.0809: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time      2.4195: real time      2.4198

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3128075E-05  (-0.4762165E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524836 magnetization 

 Broyden mixing:
  rms(total) = 0.80220E-04    rms(broyden)= 0.80153E-04
  rms(prec ) = 0.16194E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5208
  2.5888  1.7828  1.3163  0.9581  0.9581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75184182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59227084
  PAW double counting   =       675.88885348     -677.61193436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87657056
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06047924 eV

  energy without entropy =      -19.06047924  energy(sigma->0) =      -19.06047924


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




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


    POTLOK:  cpu time      1.5996: real time      1.5996
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.4848: real time      0.4853
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0885: real time      0.0885
    MIXING:  cpu time      0.0812: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time      2.4253: real time      2.4258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2115113E-05  (-0.1220761E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524840 magnetization 

 Broyden mixing:
  rms(total) = 0.35552E-04    rms(broyden)= 0.35544E-04
  rms(prec ) = 0.11302E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5788
  2.6506  2.0597  1.4294  1.4294  0.9519  0.9519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75170275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59226222
  PAW double counting   =       675.88278290     -677.60586080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87670611
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06048135 eV

  energy without entropy =      -19.06048135  energy(sigma->0) =      -19.06048135


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




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


    POTLOK:  cpu time      1.5956: real time      1.5959
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.4820: real time      0.4820
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0880: real time      0.0880
    MIXING:  cpu time      0.0816: real time      0.0816
    --------------------------------------------
      LOOP:  cpu time      2.4184: real time      2.4188

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5093984E-05  (-0.3990331E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524856 magnetization 

 Broyden mixing:
  rms(total) = 0.24259E-04    rms(broyden)= 0.24252E-04
  rms(prec ) = 0.53445E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7289
  3.4603  2.5697  1.5460  1.5460  0.9954  0.9924  0.9924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75131415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59223922
  PAW double counting   =       675.88084248     -677.60391520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87708200
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06048644 eV

  energy without entropy =      -19.06048644  energy(sigma->0) =      -19.06048644


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




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


    POTLOK:  cpu time      1.5954: real time      1.5956
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.4838: real time      0.4840
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0858: real time      0.0858
    MIXING:  cpu time      0.0828: real time      0.0828
    --------------------------------------------
      LOOP:  cpu time      2.4188: real time      2.4192

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2079381E-05  (-0.1097443E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524842 magnetization 

 Broyden mixing:
  rms(total) = 0.11450E-04    rms(broyden)= 0.11439E-04
  rms(prec ) = 0.27958E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8848
  4.8917  2.5536  1.7508  1.5969  1.3382  0.9786  0.9786  0.9900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75157915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225254
  PAW double counting   =       675.88204660     -677.60512292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87682878
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06048852 eV

  energy without entropy =      -19.06048852  energy(sigma->0) =      -19.06048852


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




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


    POTLOK:  cpu time      1.5943: real time      1.5943
    SETDIJ:  cpu time      0.1711: real time      0.1713
     EDDAV:  cpu time      0.2925: real time      0.2925
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0742: real time      0.0742
    MIXING:  cpu time      0.0825: real time      0.0825
    --------------------------------------------
      LOOP:  cpu time      2.2145: real time      2.2148

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1262472E-05  (-0.3356822E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524842 magnetization 

 Broyden mixing:
  rms(total) = 0.81649E-05    rms(broyden)= 0.81635E-05
  rms(prec ) = 0.17962E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0819
  6.3596  2.8411  2.4654  1.6902  1.4022  1.0155  1.0155  0.9740  0.9740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75154994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225010
  PAW double counting   =       675.88271652     -677.60579324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87685642
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06048979 eV

  energy without entropy =      -19.06048979  energy(sigma->0) =      -19.06048979


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




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


    POTLOK:  cpu time      1.5907: real time      1.5910
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.2927: real time      0.2927
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.0545: real time      2.0548

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9897100E-06  (-0.3371142E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524842 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75148159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224604
  PAW double counting   =       675.88352746     -677.60660425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87692162
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06049078 eV

  energy without entropy =      -19.06049078  energy(sigma->0) =      -19.06049078


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9086       2 -43.8396       3 -43.9810       4 -72.5104
 
 
 
 E-fermi :  -5.2018     XC(G=0):  -0.6548     alpha+bet : -0.1697

 val. band max:       -5.4482393282   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6450290425   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8032102856
 Fermi energy:        -5.2018307753

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2985      2.00000
      2     -12.1373      2.00000
      3     -12.0544      2.00000
      4      -5.4482      2.00000
      5      -0.6450      0.00000
      6       0.8336      0.00000
      7       0.9249      0.00000
      8       0.9306      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  -4.083   0.000   0.002   0.016
 -4.083  -6.961   0.000   0.003   0.031
  0.000   0.000  -0.325   0.000   0.000
  0.002   0.003   0.000  -0.326   0.004
  0.016   0.031   0.000   0.004  -0.294
 total augmentation occupancy for first ion, spin component:           1
  4.107  -0.787  -0.004  -0.087  -0.737
 -0.787   0.177   0.001   0.019   0.138
 -0.004   0.001   0.018   0.000   0.001
 -0.087   0.019   0.000   0.045   0.011
 -0.737   0.138   0.001   0.011   0.133


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


    CHARGE:  cpu time      0.0911: real time      0.0911
    FORLOC:  cpu time      0.1280: real time      0.1280
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1874: real time      0.1874
    FORCOR:  cpu time      1.6412: real time      1.6416
    FORHAR:  cpu time      0.3923: real time      0.3923
    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      82.49483    82.49483   -40.43272     0.88290    -0.07149    -0.00260
  Hartree   131.16619   131.16663   109.41863     0.07683     0.01471    -0.00090
  E(xc)     -31.49301   -31.49305   -31.91111     0.00214     0.00041    -0.00000
  Local    -275.55068  -275.54616  -167.60222    -0.61490     0.00467     0.00247
  n-local   -24.89273   -24.88981   -26.54378    -0.02521     0.00430    -0.00031
  augment     1.19272     1.19262     2.17722    -0.00658     0.00101     0.00001
  Kinetic   120.68394   120.68575   153.93149    -0.10172    -0.01317     0.00028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.83212     3.84168    -0.73164     0.21347    -0.05956    -0.00106
  in kB       6.13974     6.15505    -1.17221     0.34202    -0.09542    -0.00169
  external pressure =        3.71 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
 -----------------------------------------------------------------------------------------------
   -.763E+02 -.383E+00 -.831E+01   0.886E+02 0.423E+00 0.984E+01   -.901E+01 -.579E-01 -.982E+00   -.473E-05 0.283E-05 -.410E-06
   0.378E+02 -.659E+02 -.824E+01   -.438E+02 0.763E+02 0.971E+01   0.442E+01 -.771E+01 -.963E+00   0.584E-05 0.160E-05 0.353E-06
   0.385E+02 0.662E+02 -.839E+01   -.449E+02 -.773E+02 0.998E+01   0.459E+01 0.790E+01 -.100E+01   0.571E-05 -.368E-06 0.628E-06
   -.178E-01 -.249E+00 0.177E+02   0.263E-01 0.612E+00 -.295E+02   0.153E-02 0.152E+00 0.102E+02   0.108E-04 -.378E-04 0.573E-05
 -----------------------------------------------------------------------------------------------
   -.102E-02 -.284E+00 -.725E+01   -.192E-14 -.888E-15 -.355E-14   0.573E-03 0.284E+00 0.725E+01   0.176E-04 -.338E-04 0.630E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.342947     -0.018659      0.548555
      4.53013      5.81383      5.00000        -1.544014      2.654191      0.507481
      4.53013      4.18617      5.00000        -1.809089     -3.150700      0.591288
      5.00000      4.99500      4.88355         0.010156      0.515168     -1.647325
 -----------------------------------------------------------------------------------
    total drift:                               -0.000429     -0.000201      0.000262


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.06049078 eV

  energy  without entropy=      -19.06049078  energy(sigma->0) =      -19.06049078
 d Force =-0.2170094E-04[-0.263E-02, 0.258E-02]  d Energy =-0.1157390E-04-0.101E-04
 d Force =-0.6990585E-04[-0.319E-02, 0.305E-02]  d Ewald  =-0.4939145E-04-0.205E-04
 


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


    POTLOK:  cpu time      1.8336: real time      1.8337


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


 stress matrix after NEB project (eV)
      3.83212      0.21347     -0.00106
      0.21347      3.84168     -0.05956
     -0.00106     -0.05956     -0.73164
  FORCES: max atom, RMS     1.726030    0.863015
  FORCE total and by dimension    1.726030    1.647325
  Stress total and by dimension    5.484268    3.841679


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


      MLFF:  cpu time      0.0010: real time      0.0017
    WAVPRE:  cpu time      0.3371: real time      0.3375
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0070: real time      0.0070
     LOOP+:  cpu time     31.0201: real time     31.0280


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




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


    POTLOK:  cpu time      1.6504: real time      1.6505
    SETDIJ:  cpu time      0.1710: real time      0.1712
     EDDAV:  cpu time      0.2887: real time      0.2887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0871: real time      0.0871
    MIXING:  cpu time      0.0777: real time      0.0777
    --------------------------------------------
      LOOP:  cpu time      2.2750: real time      2.2753

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1474719E-03  (-0.4427783E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524068 magnetization 

 Broyden mixing:
  rms(total) = 0.14290E-01    rms(broyden)= 0.14192E-01
  rms(prec ) = 0.17281E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.74824960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59208741
  PAW double counting   =       675.88314615     -677.60622260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.88014182
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06063726 eV

  energy without entropy =      -19.06063726  energy(sigma->0) =      -19.06063726


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




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


    POTLOK:  cpu time      1.6086: real time      1.6093
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.4823: real time      0.4823
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0845: real time      0.0845
    MIXING:  cpu time      0.0784: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time      2.4249: real time      2.4256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1138565E-04  (-0.5130434E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3525454 magnetization 

 Broyden mixing:
  rms(total) = 0.95716E-02    rms(broyden)= 0.95626E-02
  rms(prec ) = 0.11728E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3464
  1.3464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.74181565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59181491
  PAW double counting   =       675.93103157     -677.65399959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.88642308
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06064864 eV

  energy without entropy =      -19.06064864  energy(sigma->0) =      -19.06064864


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




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


    POTLOK:  cpu time      1.6069: real time      1.6076
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.3841: real time      0.3845
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0851
    MIXING:  cpu time      0.0787: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time      2.3258: real time      2.3269

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2061375E-03  (-0.6568528E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524575 magnetization 

 Broyden mixing:
  rms(total) = 0.26936E-02    rms(broyden)= 0.26908E-02
  rms(prec ) = 0.30365E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4905
  1.1605  1.8204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75796045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59263922
  PAW double counting   =       675.92672051     -677.64988793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87069705
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06044251 eV

  energy without entropy =      -19.06044251  energy(sigma->0) =      -19.06044251


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




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


    POTLOK:  cpu time      1.5934: real time      1.5935
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.2829: real time      0.2833
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0852
    MIXING:  cpu time      0.0791: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time      2.2118: real time      2.2123

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1378558E-04  (-0.8802507E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524787 magnetization 

 Broyden mixing:
  rms(total) = 0.78901E-03    rms(broyden)= 0.78852E-03
  rms(prec ) = 0.91639E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4767
  2.2296  1.1003  1.1003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75376137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59239753
  PAW double counting   =       675.90345569     -677.62653817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87475318
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06045629 eV

  energy without entropy =      -19.06045629  energy(sigma->0) =      -19.06045629


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




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


    POTLOK:  cpu time      1.5951: real time      1.5957
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.3794: real time      0.3794
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0847: real time      0.0847
    MIXING:  cpu time      0.0797: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.3100: real time      2.3106

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8160371E-05  (-0.4219932E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524848 magnetization 

 Broyden mixing:
  rms(total) = 0.44095E-03    rms(broyden)= 0.44085E-03
  rms(prec ) = 0.57491E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5500
  2.4028  0.9388  1.4293  1.4293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75183753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59228119
  PAW double counting   =       675.89471531     -677.61779087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87657574
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06046445 eV

  energy without entropy =      -19.06046445  energy(sigma->0) =      -19.06046445


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




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


    POTLOK:  cpu time      1.5966: real time      1.5967
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.4809: real time      0.4809
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0853: real time      0.0859
    MIXING:  cpu time      0.0804: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time      2.4141: real time      2.4148

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5813461E-05  (-0.1100134E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524828 magnetization 

 Broyden mixing:
  rms(total) = 0.11715E-03    rms(broyden)= 0.11709E-03
  rms(prec ) = 0.22795E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5240
  2.5903  1.7474  1.3551  0.9636  0.9636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75217750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59229352
  PAW double counting   =       675.88657380     -677.60965780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87624548
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06047027 eV

  energy without entropy =      -19.06047027  energy(sigma->0) =      -19.06047027


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




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


    POTLOK:  cpu time      1.5966: real time      1.5967
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.4834: real time      0.4838
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0905: real time      0.0905
    MIXING:  cpu time      0.0810: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time      2.4223: real time      2.4228

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4251626E-05  (-0.3030317E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524839 magnetization 

 Broyden mixing:
  rms(total) = 0.53113E-04    rms(broyden)= 0.53105E-04
  rms(prec ) = 0.15536E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5766
  2.6414  2.0095  1.4381  1.4381  0.9662  0.9662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75190419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59227662
  PAW double counting   =       675.88241605     -677.60549611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87651008
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06047452 eV

  energy without entropy =      -19.06047452  energy(sigma->0) =      -19.06047452


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




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


    POTLOK:  cpu time      1.5913: real time      1.5915
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.4804: real time      0.4804
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0893: real time      0.0893
    MIXING:  cpu time      0.0814: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time      2.4134: real time      2.4137

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9105268E-05  (-0.8698638E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524871 magnetization 

 Broyden mixing:
  rms(total) = 0.42299E-04    rms(broyden)= 0.42287E-04
  rms(prec ) = 0.79043E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7187
  3.5758  2.5307  1.5244  1.5244  0.9087  0.9834  0.9834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75103003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59222448
  PAW double counting   =       675.88390229     -677.60697110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87735246
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06048362 eV

  energy without entropy =      -19.06048362  energy(sigma->0) =      -19.06048362


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




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


    POTLOK:  cpu time      1.5877: real time      1.5884
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.4828: real time      0.4831
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0853: real time      0.0853
    MIXING:  cpu time      0.0822: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time      2.4092: real time      2.4101

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2826045E-05  (-0.1456971E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524845 magnetization 

 Broyden mixing:
  rms(total) = 0.24547E-04    rms(broyden)= 0.24540E-04
  rms(prec ) = 0.47225E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9272
  5.0929  2.5429  1.9964  1.4295  1.4295  0.9513  0.9873  0.9873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75156827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225246
  PAW double counting   =       675.88321659     -677.60629156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87683886
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06048645 eV

  energy without entropy =      -19.06048645  energy(sigma->0) =      -19.06048645


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




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


    POTLOK:  cpu time      1.5782: real time      1.5783
    SETDIJ:  cpu time      0.1711: real time      0.1713
     EDDAV:  cpu time      0.3901: real time      0.3901
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0811: real time      0.0811
    MIXING:  cpu time      0.0821: real time      0.0821
    --------------------------------------------
      LOOP:  cpu time      2.3028: real time      2.3031

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2791936E-05  (-0.1564085E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524836 magnetization 

 Broyden mixing:
  rms(total) = 0.23313E-04    rms(broyden)= 0.23305E-04
  rms(prec ) = 0.35085E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0659
  6.2991  2.7793  2.4713  1.6903  1.3484  0.9744  0.9744  1.0278  1.0278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75169525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225812
  PAW double counting   =       675.88248537     -677.60556304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87671764
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06048924 eV

  energy without entropy =      -19.06048924  energy(sigma->0) =      -19.06048924


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




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


    POTLOK:  cpu time      1.5750: real time      1.5751
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.2926: real time      0.2926
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0888: real time      0.0888
    MIXING:  cpu time      0.0832: real time      0.0832
    --------------------------------------------
      LOOP:  cpu time      2.2106: real time      2.2107

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1169249E-05  (-0.4050245E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524842 magnetization 

 Broyden mixing:
  rms(total) = 0.10935E-04    rms(broyden)= 0.10931E-04
  rms(prec ) = 0.15181E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1995
  6.9349  2.9018  2.5352  2.5352  1.7963  1.1643  1.1643  0.9586  1.0024  1.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75151116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224778
  PAW double counting   =       675.88215602     -677.60523265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87689359
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06049041 eV

  energy without entropy =      -19.06049041  energy(sigma->0) =      -19.06049041


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




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


    POTLOK:  cpu time      1.5811: real time      1.5814
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.2829: real time      0.2829
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.0350: real time      2.0352

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7016393E-06  (-0.2103612E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524842 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75143977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224405
  PAW double counting   =       675.88338898     -677.60646538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87696218
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06049111 eV

  energy without entropy =      -19.06049111  energy(sigma->0) =      -19.06049111


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9086       2 -43.9810       3 -43.8396       4 -72.5104
 
 
 
 E-fermi :  -5.2026     XC(G=0):  -0.6561     alpha+bet : -0.1697

 val. band max:       -5.4482439937   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6456081620   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8026358317
 Fermi energy:        -5.2025578233

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2985      2.00000
      2     -12.1373      2.00000
      3     -12.0544      2.00000
      4      -5.4482      2.00000
      5      -0.6456      0.00000
      6       0.8338      0.00000
      7       0.9228      0.00000
      8       0.9296      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  -4.083  -0.000   0.002   0.016
 -4.083  -6.961  -0.000   0.003   0.031
 -0.000  -0.000  -0.325  -0.000  -0.000
  0.002   0.003  -0.000  -0.326   0.004
  0.016   0.031  -0.000   0.004  -0.294
 total augmentation occupancy for first ion, spin component:           1
  4.107  -0.787   0.004  -0.087  -0.737
 -0.787   0.177  -0.001   0.019   0.138
  0.004  -0.001   0.018  -0.000  -0.001
 -0.087   0.019  -0.000   0.045   0.011
 -0.737   0.138  -0.001   0.011   0.133


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


    CHARGE:  cpu time      0.0898: real time      0.0898
    FORLOC:  cpu time      0.1281: real time      0.1281
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1875: real time      0.1875
    FORCOR:  cpu time      1.6563: real time      1.6563
    FORHAR:  cpu time      0.4035: real time      0.4035
    MIXING:  cpu time      0.0845: real time      0.0845
    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      82.49483    82.49483   -40.43272    -0.88290     0.07149    -0.00260
  Hartree   131.16620   131.16665   109.41864    -0.07684    -0.01471    -0.00090
  E(xc)     -31.49301   -31.49304   -31.91110    -0.00214    -0.00041    -0.00000
  Local    -275.55068  -275.54619  -167.60223     0.61493    -0.00468     0.00247
  n-local   -24.89273   -24.88981   -26.54378     0.02521    -0.00430    -0.00031
  augment     1.19272     1.19262     2.17722     0.00658    -0.00101     0.00001
  Kinetic   120.68398   120.68575   153.93151     0.10174     0.01316     0.00029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.83217     3.84168    -0.73160    -0.21343     0.05955    -0.00105
  in kB       6.13981     6.15505    -1.17216    -0.34195     0.09540    -0.00168
  external pressure =        3.71 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
 -----------------------------------------------------------------------------------------------
   -.763E+02 0.383E+00 -.831E+01   0.886E+02 -.423E+00 0.984E+01   -.901E+01 0.579E-01 -.982E+00   0.549E-05 0.146E-04 -.323E-05
   0.385E+02 -.662E+02 -.839E+01   -.449E+02 0.773E+02 0.998E+01   0.459E+01 -.790E+01 -.100E+01   0.204E-05 0.115E-04 -.381E-05
   0.378E+02 0.659E+02 -.824E+01   -.438E+02 -.763E+02 0.971E+01   0.442E+01 0.771E+01 -.963E+00   -.771E-05 0.101E-06 -.229E-05
   -.178E-01 0.249E+00 0.177E+02   0.263E-01 -.612E+00 -.295E+02   0.156E-02 -.152E+00 0.102E+02   0.416E-05 0.488E-04 -.460E-04
 -----------------------------------------------------------------------------------------------
   -.101E-02 0.284E+00 -.725E+01   -.161E-13 0.000E+00 0.000E+00   0.606E-03 -.284E+00 0.725E+01   0.398E-05 0.750E-04 -.553E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.342941      0.018672      0.548549
      4.53013      5.81383      5.00000        -1.809087      3.150696      0.591280
      4.53013      4.18617      5.00000        -1.544020     -2.654178      0.507476
      5.00000      5.00500      4.88355         0.010166     -0.515190     -1.647305
 -----------------------------------------------------------------------------------
    total drift:                               -0.000404      0.000162      0.000285


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.06049111 eV

  energy  without entropy=      -19.06049111  energy(sigma->0) =      -19.06049111
 d Force =-0.1095797E-06[-0.515E-02, 0.515E-02]  d Energy = 0.3355171E-06-0.445E-06
 d Force = 0.0000000E+00[-0.612E-02, 0.612E-02]  d Ewald  =-0.5684342E-13 0.568E-13
 


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


    POTLOK:  cpu time      1.8466: real time      1.8466


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


 stress matrix after NEB project (eV)
      3.83217     -0.21343     -0.00105
     -0.21343      3.84168      0.05955
     -0.00105      0.05955     -0.73160
  FORCES: max atom, RMS     1.726018    0.863009
  FORCE total and by dimension    1.726018    1.647305
  Stress total and by dimension    5.484290    3.841679


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


      MLFF:  cpu time      0.0021: real time      0.0027
    WAVPRE:  cpu time      0.3369: real time      0.3370
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0071: real time      0.0071
     LOOP+:  cpu time     33.3884: real time     33.3965


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




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


    POTLOK:  cpu time      1.6484: real time      1.6489
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.2886: real time      0.2886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0854
    MIXING:  cpu time      0.0777: real time      0.0777
    --------------------------------------------
      LOOP:  cpu time      2.2706: real time      2.2712

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9706451E-02  (-0.2270538E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3518030 magnetization 

 Broyden mixing:
  rms(total) = 0.88743E-02    rms(broyden)= 0.86975E-02
  rms(prec ) = 0.10802E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.40481427
  -Hartree energ DENC   =      -371.69329067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.58940155
  PAW double counting   =       675.88325550     -677.60633198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.78980752
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.07019686 eV

  energy without entropy =      -19.07019686  energy(sigma->0) =      -19.07019686


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




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


    POTLOK:  cpu time      1.6060: real time      1.6063
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.3856: real time      0.3861
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0847: real time      0.0847
    MIXING:  cpu time      0.0785: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time      2.3257: real time      2.3266

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2080150E-04  (-0.2157665E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3519808 magnetization 

 Broyden mixing:
  rms(total) = 0.60324E-02    rms(broyden)= 0.60243E-02
  rms(prec ) = 0.74862E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2278
  1.2278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.40481427
  -Hartree energ DENC   =      -371.64182144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.58651134
  PAW double counting   =       675.64830672     -677.37047383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.83927512
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.07017606 eV

  energy without entropy =      -19.07017606  energy(sigma->0) =      -19.07017606


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




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


    POTLOK:  cpu time      1.6202: real time      1.6203
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.3843: real time      0.3847
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0854
    MIXING:  cpu time      0.0786: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time      2.3398: real time      2.3403

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6719818E-04  (-0.2117199E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3519706 magnetization 

 Broyden mixing:
  rms(total) = 0.21015E-02    rms(broyden)= 0.21002E-02
  rms(prec ) = 0.25353E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5138
  1.0414  1.9862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.40481427
  -Hartree energ DENC   =      -371.63849150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.58623983
  PAW double counting   =       675.32836929     -677.05010181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.84270094
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.07010886 eV

  energy without entropy =      -19.07010886  energy(sigma->0) =      -19.07010886


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




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


    POTLOK:  cpu time      1.6043: real time      1.6046
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.4788: real time      0.4788
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0862: real time      0.0862
    MIXING:  cpu time      0.0792: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time      2.4198: real time      2.4201

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4103240E-05  (-0.7164351E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3519759 magnetization 

 Broyden mixing:
  rms(total) = 0.80623E-03    rms(broyden)= 0.80582E-03
  rms(prec ) = 0.97421E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2076
  1.9840  1.0229  0.6160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.40481427
  -Hartree energ DENC   =      -371.63400585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.58595200
  PAW double counting   =       675.16436379     -676.88583359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.84716559
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.07011297 eV

  energy without entropy =      -19.07011297  energy(sigma->0) =      -19.07011297


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




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


    POTLOK:  cpu time      1.6116: real time      1.6120
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.4802: real time      0.4807
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2635: real time      2.2644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8984311E-06  (-0.2817317E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3519759 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.40481427
  -Hartree energ DENC   =      -371.63532888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.58601545
  PAW double counting   =       675.07643590     -676.79788365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.84592895
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.07011386 eV

  energy without entropy =      -19.07011386  energy(sigma->0) =      -19.07011386


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8996       2 -43.9007       3 -43.8996       4 -72.5112
 
 
 
 E-fermi :  -5.1957     XC(G=0):  -0.6426     alpha+bet : -0.1697

 val. band max:       -5.4533560577   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6414120897   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8119439681
 Fermi energy:        -5.1956969898

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2971      2.00000
      2     -12.0865      2.00000
      3     -12.0860      2.00000
      4      -5.4534      2.00000
      5      -0.6414      0.00000
      6       0.8424      0.00000
      7       0.9273      0.00000
      8       0.9386      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  -4.083  -0.000   0.002   0.016
 -4.083  -6.961  -0.000   0.004   0.031
 -0.000  -0.000  -0.325  -0.000  -0.000
  0.002   0.004  -0.000  -0.326   0.004
  0.016   0.031  -0.000   0.004  -0.294
 total augmentation occupancy for first ion, spin component:           1
  4.106  -0.787   0.000  -0.090  -0.735
 -0.787   0.178  -0.000   0.020   0.138
  0.000  -0.000   0.018  -0.000  -0.000
 -0.090   0.020  -0.000   0.045   0.011
 -0.735   0.138  -0.000   0.011   0.133


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


    CHARGE:  cpu time      0.0875: real time      0.0875
    FORLOC:  cpu time      0.1279: real time      0.1279
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1872: real time      0.1872
    FORCOR:  cpu time      1.6398: real time      1.6401
    FORHAR:  cpu time      0.3935: real time      0.3935
    MIXING:  cpu time      0.0789: real time      0.0789
    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      82.27032    82.27115   -40.13669     0.00000    -0.00000    -0.00122
  Hartree   131.10242   131.10262   109.42889    -0.00010    -0.00006    -0.00082
  E(xc)     -31.48696   -31.48698   -31.90347     0.00001    -0.00002    -0.00001
  Local    -275.34333  -275.33984  -167.81058     0.00063    -0.00010     0.00170
  n-local   -24.86546   -24.86273   -26.52073     0.00002    -0.00001    -0.00035
  augment     1.19317     1.19311     2.17272     0.00000     0.00000    -0.00002
  Kinetic   120.67697   120.67861   153.82202     0.00039     0.00003     0.00017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.77800     3.78680    -0.71697     0.00096    -0.00015    -0.00056
  in kB       6.05302     6.06712    -1.14871     0.00153    -0.00025    -0.00090
  external pressure =        3.66 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
 -----------------------------------------------------------------------------------------------
   -.762E+02 0.171E-03 -.866E+01   0.885E+02 -.401E-15 0.102E+02   -.899E+01 -.201E-04 -.102E+01   0.574E-04 -.240E-04 0.119E-02
   0.381E+02 -.660E+02 -.866E+01   -.442E+02 0.766E+02 0.102E+02   0.449E+01 -.778E+01 -.102E+01   -.239E-03 0.337E-03 0.134E-02
   0.381E+02 0.660E+02 -.866E+01   -.442E+02 -.766E+02 0.102E+02   0.449E+01 0.778E+01 -.102E+01   0.161E-03 0.264E-03 0.126E-02
   -.117E-01 0.485E-02 0.184E+02   0.140E-01 -.128E-13 -.307E+02   0.198E-02 0.560E-03 0.106E+02   -.130E-03 -.433E-02 0.450E-02
 -----------------------------------------------------------------------------------------------
   0.939E-03 0.409E-02 -.756E+01   -.104E-14 0.967E-15 -.355E-14   -.115E-02 0.699E-04 0.755E+01   -.151E-03 -.375E-02 0.829E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.305641      0.000025      0.565878
      4.53013      5.81383      5.00000        -1.654605      2.865973      0.565957
      4.53013      4.18617      5.00000        -1.655293     -2.866983      0.566031
      5.00000      5.00000      4.87855         0.004257      0.000984     -1.697866
 -----------------------------------------------------------------------------------
    total drift:                               -0.000357      0.000407      0.000150


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.07011386 eV

  energy  without entropy=      -19.07011386  energy(sigma->0) =      -19.07011386
 d Force = 0.9648441E-02[ 0.848E-02, 0.108E-01]  d Energy = 0.9622752E-02 0.257E-04
 d Force = 0.1521684E+00[ 0.154E+00, 0.151E+00]  d Ewald  = 0.1521669E+00 0.147E-05
 


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


    POTLOK:  cpu time      1.7981: real time      1.7984


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


 stress matrix after NEB project (eV)
      3.77800      0.00096     -0.00056
      0.00096      3.78680     -0.00015
     -0.00056     -0.00015     -0.71697
  FORCES: max atom, RMS     1.697871    0.848936
  FORCE total and by dimension    1.697871    1.697866
  Stress total and by dimension    5.396956    3.786797


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


      MLFF:  cpu time      0.0512: real time      0.0520
    WAVPRE:  cpu time      0.3366: real time      0.3367
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0071: real time      0.0071
     LOOP+:  cpu time     33.0745: real time     33.0829


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




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


    POTLOK:  cpu time      1.6476: real time      1.6477
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.2910: real time      0.2910
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0854
    MIXING:  cpu time      0.0777: real time      0.0777
    --------------------------------------------
      LOOP:  cpu time      2.2726: real time      2.2727

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1637164E-01  (-0.4661245E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3531879 magnetization 

 Broyden mixing:
  rms(total) = 0.10540E-01    rms(broyden)= 0.10096E-01
  rms(prec ) = 0.12878E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.70003994
  -Hartree energ DENC   =      -371.74297163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59118069
  PAW double counting   =       674.93854498     -676.65991885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.02237845
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05374133 eV

  energy without entropy =      -19.05374133  energy(sigma->0) =      -19.05374133


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




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


    POTLOK:  cpu time      1.6281: real time      1.6287
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.3874: real time      0.3879
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0842: real time      0.0842
    MIXING:  cpu time      0.0784: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time      2.3490: real time      2.3502

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1689067E-04  (-0.3459485E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3530100 magnetization 

 Broyden mixing:
  rms(total) = 0.74996E-02    rms(broyden)= 0.74826E-02
  rms(prec ) = 0.94273E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9599
  0.9599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.70003994
  -Hartree energ DENC   =      -371.83265840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59630775
  PAW double counting   =       675.16256906     -676.88554834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.93619644
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05372444 eV

  energy without entropy =      -19.05372444  energy(sigma->0) =      -19.05372444


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




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


    POTLOK:  cpu time      1.6140: real time      1.6141
    SETDIJ:  cpu time      0.1711: real time      0.1715
     EDDAV:  cpu time      0.3858: real time      0.3858
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0849
    MIXING:  cpu time      0.0793: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time      2.3351: real time      2.3356

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8355788E-04  (-0.2304178E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3529764 magnetization 

 Broyden mixing:
  rms(total) = 0.35450E-02    rms(broyden)= 0.35440E-02
  rms(prec ) = 0.44122E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4469
  1.0604  1.8335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.70003994
  -Hartree energ DENC   =      -371.85401115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59757290
  PAW double counting   =       675.73387566     -677.45769783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.91518239
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05364088 eV

  energy without entropy =      -19.05364088  energy(sigma->0) =      -19.05364088


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




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


    POTLOK:  cpu time      1.6271: real time      1.6273
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.3889: real time      0.3889
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0856: real time      0.0856
    MIXING:  cpu time      0.0795: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time      2.3523: real time      2.3525

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1074209E-04  (-0.1263797E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3529706 magnetization 

 Broyden mixing:
  rms(total) = 0.10874E-02    rms(broyden)= 0.10872E-02
  rms(prec ) = 0.13563E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7084
  1.0063  2.2663  1.8528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.70003994
  -Hartree energ DENC   =      -371.86261659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59819087
  PAW double counting   =       676.45261058     -678.17708001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.90655840
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05365162 eV

  energy without entropy =      -19.05365162  energy(sigma->0) =      -19.05365162


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




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


    POTLOK:  cpu time      1.6300: real time      1.6305
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.3870: real time      0.3874
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0848: real time      0.0848
    MIXING:  cpu time      0.0799: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time      2.3530: real time      2.3539

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5193789E-05  (-0.1224471E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3529775 magnetization 

 Broyden mixing:
  rms(total) = 0.38507E-03    rms(broyden)= 0.38471E-03
  rms(prec ) = 0.60883E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5229
  2.4909  0.8478  1.3765  1.3765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.70003994
  -Hartree energ DENC   =      -371.86054715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59810705
  PAW double counting   =       676.90163284     -678.62630284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.90833826
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05364643 eV

  energy without entropy =      -19.05364643  energy(sigma->0) =      -19.05364643


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




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


    POTLOK:  cpu time      1.6234: real time      1.6235
    SETDIJ:  cpu time      0.1712: real time      0.1719
     EDDAV:  cpu time      0.3856: real time      0.3856
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1803: real time      2.1811

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3822358E-06  (-0.5860008E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3529775 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.70003994
  -Hartree energ DENC   =      -371.86444978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59831772
  PAW double counting   =       676.89169974     -678.61641048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.90460594
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05364681 eV

  energy without entropy =      -19.05364681  energy(sigma->0) =      -19.05364681


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9171       2 -43.9177       3 -43.9178       4 -72.5092
 
 
 
 E-fermi :  -5.1978     XC(G=0):  -0.6505     alpha+bet : -0.1697

 val. band max:       -5.4432010002   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6387169826   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8044840176
 Fermi energy:        -5.1977834284

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2993      2.00000
      2     -12.1051      2.00000
      3     -12.1047      2.00000
      4      -5.4432      2.00000
      5      -0.6387      0.00000
      6       0.8182      0.00000
      7       0.9296      0.00000
      8       0.9365      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  -4.083   0.000   0.002   0.016
 -4.083  -6.961   0.000   0.003   0.032
  0.000   0.000  -0.325  -0.000   0.000
  0.002   0.003  -0.000  -0.326   0.004
  0.016   0.032   0.000   0.004  -0.294
 total augmentation occupancy for first ion, spin component:           1
  4.108  -0.787  -0.000  -0.083  -0.739
 -0.787   0.177   0.000   0.018   0.138
 -0.000   0.000   0.018   0.000   0.000
 -0.083   0.018   0.000   0.046   0.011
 -0.739   0.138   0.000   0.011   0.134


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


    CHARGE:  cpu time      0.0879: real time      0.0879
    FORLOC:  cpu time      0.1279: real time      0.1279
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1876: real time      0.1877
    FORCOR:  cpu time      1.6373: real time      1.6373
    FORHAR:  cpu time      0.3931: real time      0.3933
    MIXING:  cpu time      0.0796: real time      0.0796
    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      82.70849    82.70933   -40.71782     0.00000     0.00000    -0.00112
  Hartree   131.22833   131.22858   109.40939    -0.00001     0.00001    -0.00081
  E(xc)     -31.49891   -31.49894   -31.91852    -0.00000     0.00000    -0.00000
  Local    -275.75093  -275.74752  -167.40235     0.00004    -0.00002     0.00172
  n-local   -24.91887   -24.91611   -26.56570     0.00000     0.00001    -0.00034
  augment     1.19231     1.19225     2.18139    -0.00000     0.00000    -0.00001
  Kinetic   120.69039   120.69198   154.03670    -0.00002    -0.00002     0.00022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.88167     3.89043    -0.74606     0.00001    -0.00002    -0.00035
  in kB       6.21912     6.23317    -1.19533     0.00002    -0.00003    -0.00056
  external pressure =        3.75 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
 -----------------------------------------------------------------------------------------------
   -.764E+02 -.103E-03 -.796E+01   0.888E+02 -.401E-15 0.944E+01   -.904E+01 -.249E-04 -.941E+00   0.350E-04 0.124E-03 -.648E-03
   0.382E+02 -.661E+02 -.796E+01   -.444E+02 0.769E+02 0.944E+01   0.452E+01 -.782E+01 -.941E+00   0.137E-04 0.655E-04 -.652E-03
   0.382E+02 0.661E+02 -.796E+01   -.444E+02 -.769E+02 0.944E+01   0.452E+01 0.782E+01 -.941E+00   -.557E-04 0.482E-04 -.642E-03
   -.117E-01 -.635E-03 0.169E+02   0.140E-01 -.571E-17 -.283E+02   0.193E-02 -.232E-03 0.977E+01   -.917E-04 0.796E-03 0.262E-03
 -----------------------------------------------------------------------------------------------
   0.898E-03 -.772E-03 -.695E+01   -.876E-14 -.407E-15 0.355E-14   -.121E-02 -.271E-03 0.695E+01   -.987E-04 0.103E-02 -.168E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.380470     -0.000002      0.530936
      4.53013      5.81383      5.00000        -1.692370      2.931311      0.531016
      4.53013      4.18617      5.00000        -1.692324     -2.931240      0.531025
      5.00000      5.00000      4.88855         0.004224     -0.000069     -1.592977
 -----------------------------------------------------------------------------------
    total drift:                               -0.000410     -0.000009     -0.000810


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.05364681 eV

  energy  without entropy=      -19.05364681  energy(sigma->0) =      -19.05364681
 d Force =-0.1645421E-01[-0.159E-01,-0.170E-01]  d Energy =-0.1646705E-01 0.128E-04
 d Force =-0.2952015E+00[-0.283E+00,-0.307E+00]  d Ewald  =-0.2952257E+00 0.242E-04
 


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


    POTLOK:  cpu time      1.7960: real time      1.7963


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


 stress matrix after NEB project (eV)
      3.88167      0.00001     -0.00035
      0.00001      3.89043     -0.00002
     -0.00035     -0.00002     -0.74606
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    5.546118    3.890434


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     34.4269: real time     34.4392
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   299516. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3463. kBytes
   fftplans                                :      94700. kBytes
   grid                                    :     169030. kBytes
   one-center                              :         12. kBytes
   wavefun                                 :       2311. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      244.041
                            User time (sec):      228.461
                          System time (sec):       15.580
                         Elapsed time (sec):      244.450
  
                   Maximum memory used (kb):      667704.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      5239902
                          Major page faults:            2
                 Voluntary context switches:          866
