 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  0.512-   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  0.511645284

  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  0.51164528
 
 position of ions in cartesian coordinates  (Angst):
   5.93973088  5.00000000  5.00000000
   4.53013456  5.81383082  5.00000000
   4.53013456  4.18616918  5.00000000
   5.00000000  5.00000000  5.11645284
 


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


 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      1.6906: real time      1.6909
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.4268: real time      0.4269
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2886: real time      2.2889

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2798731E+02  (-0.2030778E+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 =       -98.09768956
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        27.98731305 eV

  energy without entropy =       27.98731305  energy(sigma->0) =       27.98731305


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




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


     EDDAV:  cpu time      0.3921: real time      0.3923
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3922: real time      0.3923

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4850543E+02  (-0.4850543E+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 =      -146.60312208
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.51811947 eV

  energy without entropy =      -20.51811947  energy(sigma->0) =      -20.51811947


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




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


     EDDAV:  cpu time      0.2914: real time      0.2914
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2915: real time      0.2915

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2545483E+01  (-0.2545483E+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 =      -149.14860513
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.06360251 eV

  energy without entropy =      -23.06360251  energy(sigma->0) =      -23.06360251


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




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


     EDDAV:  cpu time      0.4890: real time      0.4891
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4891: real time      0.4892

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2265351E-01  (-0.2265351E-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 =      -149.17125864
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.08625602 eV

  energy without entropy =      -23.08625602  energy(sigma->0) =      -23.08625602


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




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


     EDDAV:  cpu time      0.3908: real time      0.3909
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0978: real time      0.0978
    MIXING:  cpu time      0.0778: real time      0.0778
    --------------------------------------------
      LOOP:  cpu time      0.5664: real time      0.5666

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2991765E-05  (-0.2991766E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.4679353 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      1.6439: real time      1.6442
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.2951: real time      0.2951
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0859
    MIXING:  cpu time      0.0784: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time      2.2738: real time      2.2745

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3639068E+01  (-0.1373578E+01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3726098 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   =      -353.79944650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.49958110
  PAW double counting   =       364.24576412     -365.79724522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.29305792
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.44719060 eV

  energy without entropy =      -19.44719060  energy(sigma->0) =      -19.44719060


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




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


    POTLOK:  cpu time      1.6417: real time      1.6420
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.2956: real time      0.2964
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0837: real time      0.0837
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.2712: real time      2.2724

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2761703E+00  (-0.7083513E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3560493 magnetization 

 Broyden mixing:
  rms(total) = 0.30049E+00    rms(broyden)= 0.30045E+00
  rms(prec ) = 0.33997E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8324
  1.2002  2.4646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -362.50485635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.04424804
  PAW double counting   =       498.44401507     -500.09855662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.75308426
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.17102029 eV

  energy without entropy =      -19.17102029  energy(sigma->0) =      -19.17102029


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




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


    POTLOK:  cpu time      1.6321: real time      1.6322
    SETDIJ:  cpu time      0.1716: real time      0.1719
     EDDAV:  cpu time      0.2931: real time      0.2932
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0839: real time      0.0839
    MIXING:  cpu time      0.0791: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time      2.2600: real time      2.2603

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1231693E+00  (-0.1340676E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3563789 magnetization 

 Broyden mixing:
  rms(total) = 0.41875E-01    rms(broyden)= 0.41855E-01
  rms(prec ) = 0.62754E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4448
  2.3414  1.1640  0.8289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -368.86373264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.50880840
  PAW double counting   =       697.79875314     -699.52628441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -104.66260931
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04785100 eV

  energy without entropy =      -19.04785100  energy(sigma->0) =      -19.04785100


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




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


    POTLOK:  cpu time      1.6362: real time      1.6367
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.4909: real time      0.4909
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0848: real time      0.0855
    MIXING:  cpu time      0.0802: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time      2.4640: real time      2.4652

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1293745E-02  (-0.1400010E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3534190 magnetization 

 Broyden mixing:
  rms(total) = 0.24415E-01    rms(broyden)= 0.24385E-01
  rms(prec ) = 0.43306E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5376
  1.9792  1.9792  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   =      -369.63715422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54070543
  PAW double counting   =       690.39174998     -692.12209989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -103.91697238
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04655726 eV

  energy without entropy =      -19.04655726  energy(sigma->0) =      -19.04655726


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




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


    POTLOK:  cpu time      1.6387: real time      1.6390
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.2936: real time      0.2940
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0862: real time      0.0863
    MIXING:  cpu time      0.0807: real time      0.0807
    --------------------------------------------
      LOOP:  cpu time      2.2709: real time      2.2716

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2566297E-02  (-0.4054613E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3540715 magnetization 

 Broyden mixing:
  rms(total) = 0.13619E-01    rms(broyden)= 0.13618E-01
  rms(prec ) = 0.23487E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7311
  3.1646  2.3984  1.1861  0.9533  0.9533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -370.61244929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55854222
  PAW double counting   =       668.94747992     -670.66503554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.97487469
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04912356 eV

  energy without entropy =      -19.04912356  energy(sigma->0) =      -19.04912356


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




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


    POTLOK:  cpu time      1.6375: real time      1.6378
    SETDIJ:  cpu time      0.1713: real time      0.1718
     EDDAV:  cpu time      0.4953: real time      0.4954
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0880: real time      0.0880
    MIXING:  cpu time      0.0810: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time      2.4732: real time      2.4741

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1410148E-03  (-0.4631643E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3525487 magnetization 

 Broyden mixing:
  rms(total) = 0.74423E-02    rms(broyden)= 0.74294E-02
  rms(prec ) = 0.13572E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9795
  4.0082  2.6641  2.0692  1.1887  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   =      -371.56059828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.60530673
  PAW double counting   =       673.80756318     -675.53019288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.06827511
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04898254 eV

  energy without entropy =      -19.04898254  energy(sigma->0) =      -19.04898254


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




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


    POTLOK:  cpu time      1.6075: real time      1.6079
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.4958: real time      0.4963
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0852
    MIXING:  cpu time      0.0815: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time      2.4413: real time      2.4422

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8012114E-02  (-0.2091155E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3523908 magnetization 

 Broyden mixing:
  rms(total) = 0.34396E-02    rms(broyden)= 0.34345E-02
  rms(prec ) = 0.57534E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9746
  4.3084  2.8004  2.4398  1.1714  1.1714  0.9654  0.9654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.80775758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.60050444
  PAW double counting   =       674.45682242     -676.18008500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.82369276
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05699465 eV

  energy without entropy =      -19.05699465  energy(sigma->0) =      -19.05699465


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




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


    POTLOK:  cpu time      1.5910: real time      1.5912
    SETDIJ:  cpu time      0.1712: real time      0.1717
     EDDAV:  cpu time      0.2996: real time      0.2997
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0829: real time      0.0830
    MIXING:  cpu time      0.0823: real time      0.0823
    --------------------------------------------
      LOOP:  cpu time      2.2271: real time      2.2280

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2223434E-02  (-0.3214522E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3525433 magnetization 

 Broyden mixing:
  rms(total) = 0.35075E-02    rms(broyden)= 0.35074E-02
  rms(prec ) = 0.46694E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3078
  5.9853  3.6397  2.4493  2.2457  1.2160  0.9613  0.9613  1.0042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.79245950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59869826
  PAW double counting   =       677.75256715     -679.47647175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.83876607
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05921809 eV

  energy without entropy =      -19.05921809  energy(sigma->0) =      -19.05921809


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




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


    POTLOK:  cpu time      1.6212: real time      1.6217
    SETDIJ:  cpu time      0.1715: real time      0.1716
     EDDAV:  cpu time      0.2976: real time      0.2976
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0824: real time      0.0824
    MIXING:  cpu time      0.0828: real time      0.0829
    --------------------------------------------
      LOOP:  cpu time      2.2556: real time      2.2562

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1935491E-02  (-0.4115161E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3525053 magnetization 

 Broyden mixing:
  rms(total) = 0.76716E-03    rms(broyden)= 0.76692E-03
  rms(prec ) = 0.14227E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4115
  6.7588  3.7852  2.7688  2.4619  1.7999  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   =      -371.76923535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59352793
  PAW double counting   =       676.37614023     -678.09921523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.85958499
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06115358 eV

  energy without entropy =      -19.06115358  energy(sigma->0) =      -19.06115358


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




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


    POTLOK:  cpu time      1.6158: real time      1.6162
    SETDIJ:  cpu time      0.1715: real time      0.1716
     EDDAV:  cpu time      0.3981: real time      0.3981
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0858: real time      0.0863
    MIXING:  cpu time      0.0837: real time      0.0837
    --------------------------------------------
      LOOP:  cpu time      2.3550: real time      2.3560

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4813606E-03  (-0.7882995E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524494 magnetization 

 Broyden mixing:
  rms(total) = 0.77206E-03    rms(broyden)= 0.77123E-03
  rms(prec ) = 0.94282E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4701
  7.5885  4.4571  3.0208  2.3031  2.3031  1.2060  1.0493  0.9606  0.9606  0.8515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.76257337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59276737
  PAW double counting   =       675.55691057     -677.27981230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.86614103
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06163494 eV

  energy without entropy =      -19.06163494  energy(sigma->0) =      -19.06163494


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




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


    POTLOK:  cpu time      1.6383: real time      1.6386
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.3871: real time      0.3878
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0832: real time      0.0832
    MIXING:  cpu time      0.0844: real time      0.0844
    --------------------------------------------
      LOOP:  cpu time      2.3647: real time      2.3656

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8559349E-04  (-0.4406601E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524712 magnetization 

 Broyden mixing:
  rms(total) = 0.23507E-03    rms(broyden)= 0.23498E-03
  rms(prec ) = 0.36217E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6247
  8.2193  4.9814  3.4638  2.6954  2.3046  2.1035  1.2077  0.9666  0.9666  1.0237
  0.9388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.75782989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59269987
  PAW double counting   =       675.85539941     -677.57844521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87075854
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06172053 eV

  energy without entropy =      -19.06172053  energy(sigma->0) =      -19.06172053


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




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


    POTLOK:  cpu time      1.6376: real time      1.6379
    SETDIJ:  cpu time      0.1719: real time      0.1719
     EDDAV:  cpu time      0.2895: real time      0.2895
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0849
    MIXING:  cpu time      0.0851: real time      0.0851
    --------------------------------------------
      LOOP:  cpu time      2.2690: real time      2.2696

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4697793E-04  (-0.2632182E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524726 magnetization 

 Broyden mixing:
  rms(total) = 0.97139E-04    rms(broyden)= 0.97133E-04
  rms(prec ) = 0.13835E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6142
  8.5127  5.2521  3.6199  2.9473  2.4257  2.2630  0.9706  0.9706  0.9985  0.9985
  1.2055  1.2055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.75343574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59226955
  PAW double counting   =       675.83553721     -677.55859918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87475317
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06176751 eV

  energy without entropy =      -19.06176751  energy(sigma->0) =      -19.06176751


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




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


    POTLOK:  cpu time      1.6388: real time      1.6391
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.2901: real time      0.2901
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0864: real time      0.0864
    MIXING:  cpu time      0.0860: real time      0.0860
    --------------------------------------------
      LOOP:  cpu time      2.2731: real time      2.2734

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6004261E-05  (-0.7100856E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524848 magnetization 

 Broyden mixing:
  rms(total) = 0.11311E-03    rms(broyden)= 0.11307E-03
  rms(prec ) = 0.13984E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5180
  8.5283  5.2762  3.7095  2.7036  2.3958  1.9888  1.9888  1.1906  0.9678  0.9678
  1.0725  1.0236  0.9204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.74977561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59208167
  PAW double counting   =       675.91565422     -677.63869846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87824916
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06177352 eV

  energy without entropy =      -19.06177352  energy(sigma->0) =      -19.06177352


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




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


    POTLOK:  cpu time      1.6464: real time      1.6470
    SETDIJ:  cpu time      0.1715: real time      0.1716
     EDDAV:  cpu time      0.4858: real time      0.4861
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0825: real time      0.0825
    MIXING:  cpu time      0.0872: real time      0.0872
    --------------------------------------------
      LOOP:  cpu time      2.4736: real time      2.4746

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1971564E-05  (-0.1781623E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524756 magnetization 

 Broyden mixing:
  rms(total) = 0.21929E-04    rms(broyden)= 0.21887E-04
  rms(prec ) = 0.44276E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5417
  8.6230  5.5135  4.0003  2.9408  2.4779  2.4224  2.2084  1.2285  0.9691  0.9691
  0.9477  0.9923  1.1452  1.1452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.75302080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59227614
  PAW double counting   =       675.87764170     -677.60068907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87519727
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06177549 eV

  energy without entropy =      -19.06177549  energy(sigma->0) =      -19.06177549


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




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


    POTLOK:  cpu time      1.6302: real time      1.6309
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.2888: real time      0.2888
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0811: real time      0.0811
    MIXING:  cpu time      0.0881: real time      0.0881
    --------------------------------------------
      LOOP:  cpu time      2.2600: real time      2.2608

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1311784E-05  (-0.5587376E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524776 magnetization 

 Broyden mixing:
  rms(total) = 0.14493E-04    rms(broyden)= 0.14489E-04
  rms(prec ) = 0.27362E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5584
  8.6570  5.6175  4.2606  3.1407  2.7342  2.3271  2.1518  2.1518  1.2148  1.2148
  0.9672  0.9672  1.0364  0.9676  0.9676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.75203800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59223117
  PAW double counting   =       675.87632207     -677.59936067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87614519
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06177680 eV

  energy without entropy =      -19.06177680  energy(sigma->0) =      -19.06177680


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




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


    POTLOK:  cpu time      1.6323: real time      1.6326
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.2892: real time      0.2892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0842: real time      0.0842
    MIXING:  cpu time      0.0887: real time      0.0887
    --------------------------------------------
      LOOP:  cpu time      2.2663: real time      2.2666

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1376657E-05  (-0.4072094E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524777 magnetization 

 Broyden mixing:
  rms(total) = 0.73327E-05    rms(broyden)= 0.73316E-05
  rms(prec ) = 0.13965E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6021
  8.6700  5.7637  4.9943  3.6982  2.9216  2.5657  2.3442  1.7236  1.7236  0.9674
  0.9674  0.9715  0.9715  0.9971  1.1770  1.1770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.75206575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224613
  PAW double counting   =       675.88164736     -677.60469068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87612905
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06177818 eV

  energy without entropy =      -19.06177818  energy(sigma->0) =      -19.06177818


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




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


    POTLOK:  cpu time      1.5446: real time      1.5449
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.3691: real time      0.3694
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.0849: real time      2.0855

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4268664E-06  (-0.1189713E-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   =      -371.75200595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224950
  PAW double counting   =       675.87391907     -677.59696359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87619145
  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:       -5.4481554500   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6449420500   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8032134000
 Fermi energy:        -5.2017351177

 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       0.8405      0.00000
      7       0.9246      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      0.0883: real time      0.0883
    FORLOC:  cpu time      0.1279: real time      0.1279
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1866: real time      0.1867
    FORCOR:  cpu time      1.6577: real time      1.6579
    FORHAR:  cpu time      0.4017: real time      0.4017
    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 -.125E-06 0.831E+01   0.886E+02 -.401E-15 -.984E+01   -.901E+01 -.237E-07 0.982E+00   -.595E-04 0.116E-06 0.675E-05
   0.381E+02 -.661E+02 0.831E+01   -.443E+02 0.768E+02 -.984E+01   0.451E+01 -.780E+01 0.982E+00   0.289E-04 -.517E-04 0.713E-05
   0.381E+02 0.661E+02 0.831E+01   -.443E+02 -.768E+02 -.984E+01   0.451E+01 0.780E+01 0.982E+00   0.288E-04 0.517E-04 0.708E-05
   -.118E-01 -.102E-05 -.177E+02   0.140E-01 -.128E-13 0.295E+02   0.193E-02 -.766E-06 -.102E+02   -.722E-05 0.139E-05 0.370E-04
 -----------------------------------------------------------------------------------------------
   0.802E-03 -.122E-05 0.725E+01   0.283E-14 0.960E-15 -.355E-14   -.120E-02 -.777E-06 -.725E+01   -.898E-05 0.156E-05 0.580E-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     -0.548712
      4.53013      4.18617      5.00000        -1.674030     -2.899537     -0.548712
      5.00000      5.00000      5.11645         0.004211     -0.000000      1.646046
 -----------------------------------------------------------------------------------
    total drift:                               -0.000406     -0.000000     -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      1.8461: real time      1.8465


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


 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    1.646046
  Stress total and by dimension    5.472305    3.839119


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


      MLFF:  cpu time      0.0017: real time      0.0025
    WAVPRE:  cpu time      0.3374: real time      0.3374
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0066: real time      0.0066
     LOOP+:  cpu time     48.2445: real time     48.2599


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




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


    POTLOK:  cpu time      1.6677: real time      1.6681
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.2922: real time      0.2926
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0866: real time      0.0866
    MIXING:  cpu time      0.0776: real time      0.0776
    --------------------------------------------
      LOOP:  cpu time      2.2959: real time      2.2966

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1286048E-02  (-0.1103938E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524748 magnetization 

 Broyden mixing:
  rms(total) = 0.69733E-02    rms(broyden)= 0.69257E-02
  rms(prec ) = 0.83864E-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   =      -371.75049967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59218469
  PAW double counting   =       675.87845222     -677.60149464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87792732
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06049213 eV

  energy without entropy =      -19.06049213  energy(sigma->0) =      -19.06049213


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




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


    POTLOK:  cpu time      1.6487: real time      1.6489
    SETDIJ:  cpu time      0.1713: real time      0.1719
     EDDAV:  cpu time      0.3952: real time      0.3953
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0853: real time      0.0853
    MIXING:  cpu time      0.0783: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time      2.3789: real time      2.3798

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2452602E-04  (-0.1472215E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524901 magnetization 

 Broyden mixing:
  rms(total) = 0.49149E-02    rms(broyden)= 0.49102E-02
  rms(prec ) = 0.60216E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1899
  1.1899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55703059
  -Hartree energ DENC   =      -371.75154542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225292
  PAW double counting   =       675.78093195     -677.50397140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87697729
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06051665 eV

  energy without entropy =      -19.06051665  energy(sigma->0) =      -19.06051665


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




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


    POTLOK:  cpu time      1.6567: real time      1.6570
    SETDIJ:  cpu time      0.1720: real time      0.1720
     EDDAV:  cpu time      0.3951: real time      0.3951
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0858
    MIXING:  cpu time      0.0788: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time      2.3880: real time      2.3889

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5155103E-04  (-0.1310280E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524923 magnetization 

 Broyden mixing:
  rms(total) = 0.17749E-02    rms(broyden)= 0.17737E-02
  rms(prec ) = 0.20536E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4869
  1.1605  1.8132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55703059
  -Hartree energ DENC   =      -371.75158597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224424
  PAW double counting   =       675.83987546     -677.56294504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87684638
  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      1.6495: real time      1.6498
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.3943: real time      0.3947
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0860: real time      0.0860
    MIXING:  cpu time      0.0795: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time      2.3809: real time      2.3816

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3664857E-05  (-0.2965987E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524904 magnetization 

 Broyden mixing:
  rms(total) = 0.41428E-03    rms(broyden)= 0.41358E-03
  rms(prec ) = 0.47827E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3935
  2.1074  1.0365  1.0365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55703059
  -Hartree energ DENC   =      -371.75070006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59220193
  PAW double counting   =       675.93193880     -677.65503025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87767177
  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      1.6529: real time      1.6536
    SETDIJ:  cpu time      0.1715: real time      0.1716
     EDDAV:  cpu time      0.3948: real time      0.3950
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0851
    MIXING:  cpu time      0.0796: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time      2.3841: real time      2.3850

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2602346E-05  (-0.2690405E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524845 magnetization 

 Broyden mixing:
  rms(total) = 0.24959E-03    rms(broyden)= 0.24950E-03
  rms(prec ) = 0.30690E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5076
  2.4511  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   =      -371.75186396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59227500
  PAW double counting   =       675.91183770     -677.63493334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87657935
  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      1.6507: real time      1.6512
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.3933: real time      0.3939
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0867: real time      0.0869
    MIXING:  cpu time      0.0804: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time      2.3830: real time      2.3843

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1703380E-05  (-0.6769760E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524837 magnetization 

 Broyden mixing:
  rms(total) = 0.12042E-03    rms(broyden)= 0.12042E-03
  rms(prec ) = 0.17539E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5219
  2.6005  1.7877  1.2845  0.9685  0.9685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55703059
  -Hartree energ DENC   =      -371.75187640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59226907
  PAW double counting   =       675.88956727     -677.61265247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87657313
  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      1.6480: real time      1.6483
    SETDIJ:  cpu time      0.1713: real time      0.1717
     EDDAV:  cpu time      0.4979: real time      0.4981
       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      2.4868: real time      2.4876

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1860713E-05  (-0.2818261E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524844 magnetization 

 Broyden mixing:
  rms(total) = 0.35881E-04    rms(broyden)= 0.35838E-04
  rms(prec ) = 0.86270E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5875
  2.6603  2.1740  1.4139  1.4139  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   =      -371.75158224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225000
  PAW double counting   =       675.87590050     -677.59897572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87686006
  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      1.6441: real time      1.6444
    SETDIJ:  cpu time      0.1712: real time      0.1713
     EDDAV:  cpu time      0.4986: real time      0.4989
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0874: real time      0.0874
    MIXING:  cpu time      0.0816: real time      0.0816
    --------------------------------------------
      LOOP:  cpu time      2.4831: real time      2.4837

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2835838E-05  (-0.2250494E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524852 magnetization 

 Broyden mixing:
  rms(total) = 0.42052E-04    rms(broyden)= 0.42047E-04
  rms(prec ) = 0.57415E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7633
  3.4970  2.4997  1.6732  1.6732  0.9071  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   =      -371.75138459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59223846
  PAW double counting   =       675.87876960     -677.60184507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87704875
  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      1.6412: real time      1.6416
    SETDIJ:  cpu time      0.1719: real time      0.1722
     EDDAV:  cpu time      0.3974: real time      0.3975
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0868: real time      0.0868
    MIXING:  cpu time      0.0819: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time      2.3794: real time      2.3802

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1736495E-05  (-0.9377988E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524840 magnetization 

 Broyden mixing:
  rms(total) = 0.96496E-05    rms(broyden)= 0.96344E-05
  rms(prec ) = 0.20841E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8822
  4.8722  2.5730  1.6374  1.6374  0.9410  0.9410  1.2279  1.2279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55703059
  -Hartree energ DENC   =      -371.75164708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225291
  PAW double counting   =       675.88319771     -677.60627794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87679768
  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      1.6419: real time      1.6424
    SETDIJ:  cpu time      0.1713: real time      0.1714
     EDDAV:  cpu time      0.3930: real time      0.3930
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2063: real time      2.2069

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7803985E-06  (-0.1943464E-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   =      -371.75148752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224380
  PAW double counting   =       675.88246868     -677.60554658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87695126
  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:       -5.4482473622   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6439907308   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8042566314
 Fermi energy:        -5.2014600386

 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      0.0909: real time      0.0909
    FORLOC:  cpu time      0.1276: real time      0.1279
    FORNL :  cpu time      0.0135: real time      0.0135
    STRESS:  cpu time      0.1865: real time      0.1865
    FORCOR:  cpu time      1.6413: real time      1.6416
    FORHAR:  cpu time      0.3939: real time      0.3941
    MIXING:  cpu time      0.0826: real time      0.0826
    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 -.296E-09 0.823E+01   0.878E+02 -.401E-15 -.969E+01   -.887E+01 -.442E-10 0.960E+00   0.740E-05 0.906E-10 -.551E-05
   0.379E+02 -.664E+02 0.835E+01   -.442E+02 0.773E+02 -.992E+01   0.450E+01 -.789E+01 0.992E+00   -.596E-05 0.394E-05 -.497E-06
   0.379E+02 0.664E+02 0.835E+01   -.442E+02 -.773E+02 -.992E+01   0.450E+01 0.789E+01 0.992E+00   -.596E-05 -.394E-05 -.497E-06
   -.254E+00 -.625E-08 -.177E+02   0.613E+00 0.128E-13 0.295E+02   0.154E+00 0.591E-09 -.102E+02   -.365E-04 0.530E-08 -.817E-05
 -----------------------------------------------------------------------------------------------
   -.281E+00 -.494E-08 0.725E+01   0.201E-13 -.177E-14 0.000E+00   0.281E+00 0.107E-08 -.725E+01   -.410E-04 0.449E-08 -.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      5.11645         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 =-0.1298315E-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      1.8198: real time      1.8209


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


 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    5.484433    4.054340


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


      MLFF:  cpu time      0.0019: real time      0.0026
    WAVPRE:  cpu time      0.3384: real time      0.3384
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0066: real time      0.0066
     LOOP+:  cpu time     28.6440: real time     28.6555


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




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


    POTLOK:  cpu time      1.6667: real time      1.6670
    SETDIJ:  cpu time      0.1717: real time      0.1718
     EDDAV:  cpu time      0.3009: real time      0.3009
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0888: real time      0.0888
    MIXING:  cpu time      0.0777: real time      0.0777
    --------------------------------------------
      LOOP:  cpu time      2.3059: real time      2.3064

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2081641E-03  (-0.4432392E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524123 magnetization 

 Broyden mixing:
  rms(total) = 0.14434E-01    rms(broyden)= 0.14340E-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   =      -371.74819265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59208637
  PAW double counting   =       675.88344148     -677.60651975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.88019692
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06068767 eV

  energy without entropy =      -19.06068767  energy(sigma->0) =      -19.06068767


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




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


    POTLOK:  cpu time      1.6538: real time      1.6544
    SETDIJ:  cpu time      0.1713: real time      0.1714
     EDDAV:  cpu time      0.3950: real time      0.3955
       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      2.3835: real time      2.3847

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5068937E-04  (-0.4826401E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3525528 magnetization 

 Broyden mixing:
  rms(total) = 0.94974E-02    rms(broyden)= 0.94887E-02
  rms(prec ) = 0.11602E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3599
  1.3599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.74017857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59174760
  PAW double counting   =       676.30900745     -678.03200490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.88790236
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06063698 eV

  energy without entropy =      -19.06063698  energy(sigma->0) =      -19.06063698


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




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


    POTLOK:  cpu time      1.6525: real time      1.6531
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.2958: real time      0.2959
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0849
    MIXING:  cpu time      0.0787: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time      2.2836: real time      2.2843

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1852158E-03  (-0.6301538E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524631 magnetization 

 Broyden mixing:
  rms(total) = 0.26063E-02    rms(broyden)= 0.26030E-02
  rms(prec ) = 0.29410E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5078
  1.1413  1.8743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.75855235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59270076
  PAW double counting   =       676.09698554     -677.82018273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87009678
  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      1.6510: real time      1.6513
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.3940: real time      0.3940
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0854
    MIXING:  cpu time      0.0795: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time      2.3815: real time      2.3820

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1769898E-04  (-0.1111459E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524657 magnetization 

 Broyden mixing:
  rms(total) = 0.83526E-03    rms(broyden)= 0.83452E-03
  rms(prec ) = 0.96536E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4742
  2.2078  1.1074  1.1074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.75699435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59258924
  PAW double counting   =       675.94700271     -677.67011264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87164822
  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      1.6454: real time      1.6458
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.3947: real time      0.3953
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0847: real time      0.0848
    MIXING:  cpu time      0.0799: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time      2.3766: real time      2.3776

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6926438E-05  (-0.4005097E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524860 magnetization 

 Broyden mixing:
  rms(total) = 0.45867E-03    rms(broyden)= 0.45851E-03
  rms(prec ) = 0.59097E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5205
  2.2534  0.9807  1.4238  1.4238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.75154622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59226725
  PAW double counting   =       675.90438103     -677.62744487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87682739
  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      1.6465: real time      1.6468
    SETDIJ:  cpu time      0.1719: real time      0.1720
     EDDAV:  cpu time      0.4919: real time      0.4920
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0855: real time      0.0855
    MIXING:  cpu time      0.0803: real time      0.0803
    --------------------------------------------
      LOOP:  cpu time      2.4762: real time      2.4766

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4651605E-05  (-0.1084783E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524860 magnetization 

 Broyden mixing:
  rms(total) = 0.14132E-03    rms(broyden)= 0.14125E-03
  rms(prec ) = 0.25502E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5383
  2.5624  1.7078  1.3954  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   =      -371.75162673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59226790
  PAW double counting   =       675.89398086     -677.61705554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87674133
  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      1.6477: real time      1.6485
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.4963: real time      0.4965
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0871: real time      0.0871
    MIXING:  cpu time      0.0812: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time      2.4839: real time      2.4850

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4570337E-05  (-0.3264223E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524835 magnetization 

 Broyden mixing:
  rms(total) = 0.59585E-04    rms(broyden)= 0.59570E-04
  rms(prec ) = 0.16160E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5368
  2.6601  2.0062  1.3117  1.3117  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   =      -371.75194794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59228338
  PAW double counting   =       675.89080295     -677.61388496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87643283
  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      1.6387: real time      1.6393
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.4967: real time      0.4969
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0869: real time      0.0869
    MIXING:  cpu time      0.0814: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time      2.4756: real time      2.4765

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7743009E-05  (-0.5276132E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524871 magnetization 

 Broyden mixing:
  rms(total) = 0.50407E-04    rms(broyden)= 0.50400E-04
  rms(prec ) = 0.97506E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7183
  3.5368  2.5151  1.5568  1.5568  0.9857  0.9857  0.8910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.75098062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59222488
  PAW double counting   =       675.87593625     -677.59900190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87736577
  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      1.6358: real time      1.6362
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.3965: real time      0.3967
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0865: real time      0.0866
    MIXING:  cpu time      0.0827: real time      0.0828
    --------------------------------------------
      LOOP:  cpu time      2.3733: real time      2.3740

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4063347E-05  (-0.2635764E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524841 magnetization 

 Broyden mixing:
  rms(total) = 0.25714E-04    rms(broyden)= 0.25694E-04
  rms(prec ) = 0.47487E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8197
  4.3902  2.5521  1.8856  1.3929  1.3929  1.0027  1.0027  0.9384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.75156092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225470
  PAW double counting   =       675.87375757     -677.59682765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87681492
  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      1.6262: real time      1.6265
    SETDIJ:  cpu time      0.1719: real time      0.1722
     EDDAV:  cpu time      0.3960: real time      0.3962
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0872: real time      0.0872
    MIXING:  cpu time      0.0829: real time      0.0829
    --------------------------------------------
      LOOP:  cpu time      2.3643: real time      2.3651

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2838994E-05  (-0.1359255E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524835 magnetization 

 Broyden mixing:
  rms(total) = 0.26317E-04    rms(broyden)= 0.26309E-04
  rms(prec ) = 0.37780E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0670
  6.4702  2.7339  2.4066  1.5508  1.5508  1.0157  1.0157  0.9691  0.8901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55693180
  -Hartree energ DENC   =      -371.75164160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225872
  PAW double counting   =       675.88037698     -677.60345113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87673703
  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      1.6398: real time      1.6406
    SETDIJ:  cpu time      0.1719: real time      0.1719
     EDDAV:  cpu time      0.3958: real time      0.3958
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0888: real time      0.0888
    MIXING:  cpu time      0.0836: real time      0.0836
    --------------------------------------------
      LOOP:  cpu time      2.3800: real time      2.3808

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1244391E-05  (-0.4321540E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524842 magnetization 

 Broyden mixing:
  rms(total) = 0.73421E-05    rms(broyden)= 0.73362E-05
  rms(prec ) = 0.13601E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1845
  6.8611  2.6674  2.6674  2.6059  1.6090  1.4606  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   =      -371.75146634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224884
  PAW double counting   =       675.88467511     -677.60775027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87690265
  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      1.6554: real time      1.6559
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.2866: real time      0.2872
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1134: real time      2.1146

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8470038E-06  (-0.2619887E-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   =      -371.75151496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225086
  PAW double counting   =       675.88199409     -677.60506944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87685671
  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:       -5.4482252070   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6456659688   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8025592382
 Fermi energy:        -5.2028926106

 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      0.0883: real time      0.0883
    FORLOC:  cpu time      0.1265: real time      0.1265
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1869: real time      0.1869
    FORCOR:  cpu time      1.6607: real time      1.6610
    FORHAR:  cpu time      0.4024: real time      0.4025
    MIXING:  cpu time      0.0841: real time      0.0841
    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 0.147E-10 0.840E+01   0.895E+02 -.401E-15 -.100E+02   -.916E+01 0.518E-11 0.100E+01   -.191E-04 -.152E-10 0.557E-06
   0.383E+02 -.657E+02 0.827E+01   -.444E+02 0.762E+02 -.976E+01   0.451E+01 -.772E+01 0.971E+00   0.149E-04 -.177E-04 0.718E-06
   0.383E+02 0.657E+02 0.827E+01   -.444E+02 -.762E+02 -.976E+01   0.451E+01 0.772E+01 0.971E+00   0.149E-04 0.177E-04 0.718E-06
   0.243E+00 0.865E-10 -.177E+02   -.610E+00 -.257E-13 0.295E+02   -.149E+00 0.859E-10 -.102E+02   -.642E-04 -.120E-09 -.223E-04
 -----------------------------------------------------------------------------------------------
   0.287E+00 0.110E-09 0.725E+01   0.555E-15 0.232E-14 -.355E-14   -.287E+00 0.924E-10 -.725E+01   -.536E-04 -.143E-09 -.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      5.11645        -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 =-0.1752085E-04[-0.517E-02, 0.513E-02]  d Energy = 0.2206260E-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      1.8459: real time      1.8465


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


 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      0.0008: real time      0.0016
    WAVPRE:  cpu time      0.3375: real time      0.3376
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0066: real time      0.0066
     LOOP+:  cpu time     33.4335: real time     33.4459


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




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


    POTLOK:  cpu time      1.6673: real time      1.6676
    SETDIJ:  cpu time      0.1711: real time      0.1717
     EDDAV:  cpu time      0.2906: real time      0.2907
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0864: real time      0.0864
    MIXING:  cpu time      0.0777: real time      0.0777
    --------------------------------------------
      LOOP:  cpu time      2.2931: real time      2.2942

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7035104E-04  (-0.2215965E-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   =       675.88264659     -677.60572116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87854652
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06057185 eV

  energy without entropy =      -19.06057185  energy(sigma->0) =      -19.06057185


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




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


    POTLOK:  cpu time      1.6488: real time      1.6491
    SETDIJ:  cpu time      0.1712: real time      0.1714
     EDDAV:  cpu time      0.3956: real time      0.3957
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0851
    MIXING:  cpu time      0.0785: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time      2.3792: real time      2.3799

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1382846E-04  (-0.2542422E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3525129 magnetization 

 Broyden mixing:
  rms(total) = 0.67486E-02    rms(broyden)= 0.67417E-02
  rms(prec ) = 0.82440E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3501
  1.3501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.74832844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59218785
  PAW double counting   =       676.06156862     -677.78473478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87999447
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06055803 eV

  energy without entropy =      -19.06055803  energy(sigma->0) =      -19.06055803


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




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


    POTLOK:  cpu time      1.6562: real time      1.6566
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.3950: real time      0.3959
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0852
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.3870: real time      2.3882

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9590297E-04  (-0.3224818E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524719 magnetization 

 Broyden mixing:
  rms(total) = 0.18703E-02    rms(broyden)= 0.18675E-02
  rms(prec ) = 0.21069E-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   =      -371.75430717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59245010
  PAW double counting   =       676.00866609     -677.73183885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87417549
  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      1.6523: real time      1.6527
    SETDIJ:  cpu time      0.1714: real time      0.1719
     EDDAV:  cpu time      0.2942: real time      0.2943
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0853: real time      0.0854
    MIXING:  cpu time      0.0792: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time      2.2825: real time      2.2835

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9101998E-05  (-0.4666155E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524799 magnetization 

 Broyden mixing:
  rms(total) = 0.58801E-03    rms(broyden)= 0.58766E-03
  rms(prec ) = 0.67651E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4449
  2.1699  1.0825  1.0825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75310314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59235764
  PAW double counting   =       675.95274163     -677.67584608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87536448
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06047122 eV

  energy without entropy =      -19.06047122  energy(sigma->0) =      -19.06047122


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




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


    POTLOK:  cpu time      1.6251: real time      1.6259
    SETDIJ:  cpu time      0.1719: real time      0.1719
     EDDAV:  cpu time      0.3890: real time      0.3890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0851
    MIXING:  cpu time      0.0797: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.3508: real time      2.3518

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4883742E-05  (-0.2131450E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524853 magnetization 

 Broyden mixing:
  rms(total) = 0.32904E-03    rms(broyden)= 0.32898E-03
  rms(prec ) = 0.41761E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5669
  2.3861  0.9661  1.5528  1.3626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75136897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224934
  PAW double counting   =       675.91854741     -677.64162787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87701921
  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      1.6196: real time      1.6199
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.4884: real time      0.4890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0854
    MIXING:  cpu time      0.0806: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time      2.4452: real time      2.4464

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3126540E-05  (-0.4759908E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524836 magnetization 

 Broyden mixing:
  rms(total) = 0.80334E-04    rms(broyden)= 0.80267E-04
  rms(prec ) = 0.16202E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5209
  2.5888  1.7826  1.3166  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   =      -371.75184175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59227083
  PAW double counting   =       675.88885346     -677.61193434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87657063
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06047923 eV

  energy without entropy =      -19.06047923  energy(sigma->0) =      -19.06047923


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




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


    POTLOK:  cpu time      1.6230: real time      1.6231
    SETDIJ:  cpu time      0.1716: real time      0.1720
     EDDAV:  cpu time      0.4919: real time      0.4921
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0884: real time      0.0884
    MIXING:  cpu time      0.0809: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time      2.4559: real time      2.4565

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2116155E-05  (-0.1222034E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524840 magnetization 

 Broyden mixing:
  rms(total) = 0.35539E-04    rms(broyden)= 0.35531E-04
  rms(prec ) = 0.11302E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5789
  2.6506  2.0599  1.4296  1.4296  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   =      -371.75170287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59226223
  PAW double counting   =       675.88277905     -677.60585696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87670600
  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      1.6293: real time      1.6296
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.4917: real time      0.4920
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0885: real time      0.0885
    MIXING:  cpu time      0.0818: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time      2.4629: real time      2.4635

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5093280E-05  (-0.3989250E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524856 magnetization 

 Broyden mixing:
  rms(total) = 0.24292E-04    rms(broyden)= 0.24285E-04
  rms(prec ) = 0.53466E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7287
  3.4582  2.5696  1.5462  1.5462  0.9953  0.9926  0.9926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75131402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59223921
  PAW double counting   =       675.88084886     -677.60392158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87708212
  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      1.6259: real time      1.6262
    SETDIJ:  cpu time      0.1714: real time      0.1720
     EDDAV:  cpu time      0.4907: real time      0.4907
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0883: real time      0.0883
    MIXING:  cpu time      0.0823: real time      0.0823
    --------------------------------------------
      LOOP:  cpu time      2.4587: real time      2.4595

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2080117E-05  (-0.1097818E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524842 magnetization 

 Broyden mixing:
  rms(total) = 0.11443E-04    rms(broyden)= 0.11432E-04
  rms(prec ) = 0.27952E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8849
  4.8924  2.5536  1.7504  1.5981  1.3375  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   =      -371.75157934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225255
  PAW double counting   =       675.88204906     -677.60512538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87682861
  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      1.6266: real time      1.6268
    SETDIJ:  cpu time      0.1713: real time      0.1714
     EDDAV:  cpu time      0.2943: real time      0.2943
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0870: real time      0.0870
    MIXING:  cpu time      0.0826: real time      0.0826
    --------------------------------------------
      LOOP:  cpu time      2.2619: real time      2.2622

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1261620E-05  (-0.3352312E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524842 magnetization 

 Broyden mixing:
  rms(total) = 0.81707E-05    rms(broyden)= 0.81692E-05
  rms(prec ) = 0.17969E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0821
  6.3602  2.8414  2.4656  1.6900  1.4025  1.0156  1.0156  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   =      -371.75154993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225010
  PAW double counting   =       675.88271627     -677.60579299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87685643
  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      1.6157: real time      1.6165
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.2877: real time      0.2885
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.0752: real time      2.0769

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9904908E-06  (-0.3375705E-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   =      -371.75148150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224603
  PAW double counting   =       675.88352638     -677.60660317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87692171
  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:       -5.4482393395   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6450294026   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8032099369
 Fermi energy:        -5.2018313958

 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      0.0912: real time      0.0912
    FORLOC:  cpu time      0.1277: real time      0.1277
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1865: real time      0.1865
    FORCOR:  cpu time      1.6408: real time      1.6417
    FORHAR:  cpu time      0.3937: real time      0.3937
    MIXING:  cpu time      0.0836: real time      0.0836
    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 0.831E+01   0.886E+02 0.423E+00 -.984E+01   -.901E+01 -.579E-01 0.982E+00   -.469E-05 0.284E-05 0.404E-06
   0.378E+02 -.659E+02 0.824E+01   -.438E+02 0.763E+02 -.971E+01   0.442E+01 -.771E+01 0.963E+00   0.584E-05 0.163E-05 -.356E-06
   0.385E+02 0.662E+02 0.839E+01   -.449E+02 -.773E+02 -.998E+01   0.459E+01 0.790E+01 0.100E+01   0.572E-05 -.355E-06 -.631E-06
   -.178E-01 -.249E+00 -.177E+02   0.263E-01 0.612E+00 0.295E+02   0.153E-02 0.152E+00 -.102E+02   0.108E-04 -.378E-04 -.575E-05
 -----------------------------------------------------------------------------------------------
   -.102E-02 -.284E+00 0.725E+01   -.797E-14 -.124E-13 -.711E-14   0.572E-03 0.284E+00 -.725E+01   0.177E-04 -.337E-04 -.633E-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     -0.591289
      5.00000      4.99500      5.11645         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 =-0.2170083E-04[-0.263E-02, 0.258E-02]  d Energy =-0.1157345E-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      1.8325: real time      1.8328


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


 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      0.0018: real time      0.0024
    WAVPRE:  cpu time      0.3361: real time      0.3365
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0066: real time      0.0066
     LOOP+:  cpu time     31.0127: real time     31.0259


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




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


    POTLOK:  cpu time      1.6666: real time      1.6669
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.2910: real time      0.2916
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0880: real time      0.0880
    MIXING:  cpu time      0.0779: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time      2.2950: real time      2.2958

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1475420E-03  (-0.4427790E-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   =      -371.74824965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59208742
  PAW double counting   =       675.88314644     -677.60622289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.88014185
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06063733 eV

  energy without entropy =      -19.06063733  energy(sigma->0) =      -19.06063733


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




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


    POTLOK:  cpu time      1.6513: real time      1.6521
    SETDIJ:  cpu time      0.1711: real time      0.1712
     EDDAV:  cpu time      0.4954: real time      0.4955
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0849
    MIXING:  cpu time      0.0784: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time      2.4812: real time      2.4822

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1130271E-04  (-0.5129870E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3525454 magnetization 

 Broyden mixing:
  rms(total) = 0.95714E-02    rms(broyden)= 0.95624E-02
  rms(prec ) = 0.11728E-01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.74181606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59181492
  PAW double counting   =       675.93102805     -677.65399606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.88642268
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06064863 eV

  energy without entropy =      -19.06064863  energy(sigma->0) =      -19.06064863


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




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


    POTLOK:  cpu time      1.6520: real time      1.6525
    SETDIJ:  cpu time      0.1718: real time      0.1719
     EDDAV:  cpu time      0.3948: real time      0.3952
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0850: real time      0.0850
    MIXING:  cpu time      0.0789: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      2.3826: real time      2.3836

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2061258E-03  (-0.6569414E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524575 magnetization 

 Broyden mixing:
  rms(total) = 0.26930E-02    rms(broyden)= 0.26902E-02
  rms(prec ) = 0.30358E-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   =      -371.75796212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59263930
  PAW double counting   =       675.92670970     -677.64987712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87069546
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06044250 eV

  energy without entropy =      -19.06044250  energy(sigma->0) =      -19.06044250


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




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


    POTLOK:  cpu time      1.6503: real time      1.6504
    SETDIJ:  cpu time      0.1716: real time      0.1721
     EDDAV:  cpu time      0.2950: real time      0.2951
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0855: real time      0.0855
    MIXING:  cpu time      0.0792: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time      2.2817: real time      2.2824

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1378797E-04  (-0.8801266E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524787 magnetization 

 Broyden mixing:
  rms(total) = 0.78903E-03    rms(broyden)= 0.78854E-03
  rms(prec ) = 0.91641E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4767
  2.2297  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   =      -371.75376147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59239753
  PAW double counting   =       675.90344417     -677.62652662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87475310
  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      1.6475: real time      1.6481
    SETDIJ:  cpu time      0.1720: real time      0.1720
     EDDAV:  cpu time      0.3951: real time      0.3951
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0847: real time      0.0847
    MIXING:  cpu time      0.0798: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time      2.3791: real time      2.3797

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8159774E-05  (-0.4217579E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524848 magnetization 

 Broyden mixing:
  rms(total) = 0.44094E-03    rms(broyden)= 0.44084E-03
  rms(prec ) = 0.57492E-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   =      -371.75183756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59228118
  PAW double counting   =       675.89470538     -677.61778093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87657572
  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      1.6469: real time      1.6476
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.4926: real time      0.4932
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0855: real time      0.0855
    MIXING:  cpu time      0.0804: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time      2.4768: real time      2.4782

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5813971E-05  (-0.1101007E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524828 magnetization 

 Broyden mixing:
  rms(total) = 0.11708E-03    rms(broyden)= 0.11702E-03
  rms(prec ) = 0.22790E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5240
  2.5903  1.7476  1.3549  0.9637  0.9637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55698120
  -Hartree energ DENC   =      -371.75217714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59229350
  PAW double counting   =       675.88657218     -677.60965617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87624583
  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      1.6476: real time      1.6481
    SETDIJ:  cpu time      0.1715: real time      0.1716
     EDDAV:  cpu time      0.4979: real time      0.4980
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0895: real time      0.0896
    MIXING:  cpu time      0.0808: real time      0.0808
    --------------------------------------------
      LOOP:  cpu time      2.4875: real time      2.4881

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4251091E-05  (-0.3029610E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524839 magnetization 

 Broyden mixing:
  rms(total) = 0.53127E-04    rms(broyden)= 0.53119E-04
  rms(prec ) = 0.15537E-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   =      -371.75190415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59227662
  PAW double counting   =       675.88241779     -677.60549785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87651012
  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      1.6394: real time      1.6399
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.4981: real time      0.4985
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0890: real time      0.0890
    MIXING:  cpu time      0.0816: real time      0.0816
    --------------------------------------------
      LOOP:  cpu time      2.4796: real time      2.4805

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9105673E-05  (-0.8699523E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524871 magnetization 

 Broyden mixing:
  rms(total) = 0.42266E-04    rms(broyden)= 0.42254E-04
  rms(prec ) = 0.79016E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7188
  3.5764  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   =      -371.75103006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59222449
  PAW double counting   =       675.88390176     -677.60697057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87735244
  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      1.6380: real time      1.6383
    SETDIJ:  cpu time      0.1715: real time      0.1717
     EDDAV:  cpu time      0.4980: real time      0.4981
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0878: real time      0.0878
    MIXING:  cpu time      0.0820: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time      2.4775: real time      2.4780

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2825805E-05  (-0.1456796E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524845 magnetization 

 Broyden mixing:
  rms(total) = 0.24523E-04    rms(broyden)= 0.24516E-04
  rms(prec ) = 0.47206E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9272
  5.0931  2.5430  1.9965  1.4296  1.4296  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   =      -371.75156830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225247
  PAW double counting   =       675.88321653     -677.60629150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87683883
  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      1.6388: real time      1.6396
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.3983: real time      0.3988
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0819: real time      0.0819
    MIXING:  cpu time      0.0830: real time      0.0830
    --------------------------------------------
      LOOP:  cpu time      2.3736: real time      2.3749

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2792148E-05  (-0.1563774E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524836 magnetization 

 Broyden mixing:
  rms(total) = 0.23309E-04    rms(broyden)= 0.23301E-04
  rms(prec ) = 0.35079E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0659
  6.2993  2.7794  2.4714  1.6904  1.3483  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   =      -371.75169531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59225813
  PAW double counting   =       675.88248536     -677.60556303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87671757
  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      1.6192: real time      1.6193
    SETDIJ:  cpu time      0.1717: real time      0.1721
     EDDAV:  cpu time      0.2991: real time      0.2992
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0813: real time      0.0813
    MIXING:  cpu time      0.0836: real time      0.0836
    --------------------------------------------
      LOOP:  cpu time      2.2550: real time      2.2556

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1168832E-05  (-0.4046040E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3524842 magnetization 

 Broyden mixing:
  rms(total) = 0.10922E-04    rms(broyden)= 0.10918E-04
  rms(prec ) = 0.15171E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1997
  6.9352  2.9017  2.5358  2.5358  1.7963  1.1643  1.1643  0.9587  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   =      -371.75151111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224778
  PAW double counting   =       675.88215682     -677.60523346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87689363
  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      1.6304: real time      1.6312
    SETDIJ:  cpu time      0.1714: real time      0.1715
     EDDAV:  cpu time      0.2831: real time      0.2831
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.0850: real time      2.0858

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7016448E-06  (-0.2101418E-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   =      -371.75143971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224405
  PAW double counting   =       675.88338931     -677.60646571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87696224
  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:       -5.4482440003   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6456084267   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8026355736
 Fermi energy:        -5.2025582403

 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      0.0900: real time      0.0900
    FORLOC:  cpu time      0.1280: real time      0.1280
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1856: real time      0.1857
    FORCOR:  cpu time      1.6598: real time      1.6598
    FORHAR:  cpu time      0.4022: real time      0.4023
    MIXING:  cpu time      0.0843: real time      0.0843
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      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 0.831E+01   0.886E+02 -.423E+00 -.984E+01   -.901E+01 0.579E-01 0.982E+00   0.550E-05 0.146E-04 0.323E-05
   0.385E+02 -.662E+02 0.839E+01   -.449E+02 0.773E+02 -.998E+01   0.459E+01 -.790E+01 0.100E+01   0.204E-05 0.115E-04 0.381E-05
   0.378E+02 0.659E+02 0.824E+01   -.438E+02 -.763E+02 -.971E+01   0.442E+01 0.771E+01 0.963E+00   -.773E-05 0.872E-07 0.229E-05
   -.178E-01 0.249E+00 -.177E+02   0.263E-01 -.612E+00 0.295E+02   0.156E-02 -.152E+00 -.102E+02   0.414E-05 0.489E-04 0.460E-04
 -----------------------------------------------------------------------------------------------
   -.101E-02 0.284E+00 0.725E+01   -.931E-14 0.102E-13 0.000E+00   0.606E-03 -.284E+00 -.725E+01   0.395E-05 0.751E-04 0.553E-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      5.11645         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 =-0.1099160E-06[-0.515E-02, 0.515E-02]  d Energy = 0.3353492E-06-0.445E-06
 d Force = 0.6461845E-16[-0.612E-02, 0.612E-02]  d Ewald  =-0.8526513E-13 0.853E-13
 


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


    POTLOK:  cpu time      1.8455: real time      1.8457


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


 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      0.0022: real time      0.0028
    WAVPRE:  cpu time      0.3375: real time      0.3375
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0066: real time      0.0066
     LOOP+:  cpu time     33.3857: real time     33.3980


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




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


    POTLOK:  cpu time      1.6687: real time      1.6691
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.2926: real time      0.2926
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0866: real time      0.0866
    MIXING:  cpu time      0.0777: real time      0.0777
    --------------------------------------------
      LOOP:  cpu time      2.2965: real time      2.2968

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6750882E-02  (-0.2272137E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3530668 magnetization 

 Broyden mixing:
  rms(total) = 0.87737E-02    rms(broyden)= 0.85951E-02
  rms(prec ) = 0.10674E-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   =      -371.80479853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59481027
  PAW double counting   =       675.88325558     -677.60633206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.96247672
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05373953 eV

  energy without entropy =      -19.05373953  energy(sigma->0) =      -19.05373953


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




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


    POTLOK:  cpu time      1.6538: real time      1.6545
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.3976: real time      0.3981
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0853: real time      0.0853
    MIXING:  cpu time      0.0787: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time      2.3871: real time      2.3882

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1796213E-04  (-0.2108841E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3530043 magnetization 

 Broyden mixing:
  rms(total) = 0.60312E-02    rms(broyden)= 0.60231E-02
  rms(prec ) = 0.74850E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2814
  1.2814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.70003994
  -Hartree energ DENC   =      -371.84601570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59718204
  PAW double counting   =       676.09808759     -677.82192369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.92285374
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05372157 eV

  energy without entropy =      -19.05372157  energy(sigma->0) =      -19.05372157


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




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


    POTLOK:  cpu time      1.6591: real time      1.6593
    SETDIJ:  cpu time      0.1719: real time      0.1723
     EDDAV:  cpu time      0.3953: real time      0.3953
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0846: real time      0.0846
    MIXING:  cpu time      0.0787: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time      2.3898: real time      2.3903

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6891180E-04  (-0.2428200E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3529439 magnetization 

 Broyden mixing:
  rms(total) = 0.18253E-02    rms(broyden)= 0.18238E-02
  rms(prec ) = 0.21952E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5070
  1.0667  1.9472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.70003994
  -Hartree energ DENC   =      -371.86477949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59826168
  PAW double counting   =       676.42872155     -678.15313845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.90451989
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05365265 eV

  energy without entropy =      -19.05365265  energy(sigma->0) =      -19.05365265


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




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


    POTLOK:  cpu time      1.6423: real time      1.6426
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.4952: real time      0.4952
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0855: real time      0.0856
    MIXING:  cpu time      0.0793: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time      2.4741: real time      2.4745

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3529671E-05  (-0.5851357E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3529541 magnetization 

 Broyden mixing:
  rms(total) = 0.86922E-03    rms(broyden)= 0.86886E-03
  rms(prec ) = 0.10295E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1821
  1.9769  1.0253  0.5442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.70003994
  -Hartree energ DENC   =      -371.86596212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59835244
  PAW double counting   =       676.52122708     -678.24578279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.90329273
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05365618 eV

  energy without entropy =      -19.05365618  energy(sigma->0) =      -19.05365618


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




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


    POTLOK:  cpu time      1.6347: real time      1.6349
    SETDIJ:  cpu time      0.1726: real time      0.1726
     EDDAV:  cpu time      0.4907: real time      0.4911
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2981: real time      2.2987

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8694212E-06  (-0.1418212E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3529541 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.70003994
  -Hartree energ DENC   =      -371.86437697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59827385
  PAW double counting   =       676.61268082     -678.33725641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.90478028
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05365705 eV

  energy without entropy =      -19.05365705  energy(sigma->0) =      -19.05365705


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9174       2 -43.9185       3 -43.9175       4 -72.5090
 
 
 
 E-fermi :  -5.1969     XC(G=0):  -0.6515     alpha+bet : -0.1697

 val. band max:       -5.4431035338   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6401962933   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8029072405
 Fermi energy:        -5.1968661058

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2994      2.00000
      2     -12.1052      2.00000
      3     -12.1047      2.00000
      4      -5.4431      2.00000
      5      -0.6402      0.00000
      6       0.8237      0.00000
      7       0.9257      0.00000
      8       0.9378      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  -6.962  -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      0.1277: real time      0.1277
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1866: real time      0.1866
    FORCOR:  cpu time      1.6404: real time      1.6410
    FORHAR:  cpu time      0.3964: real time      0.3964
    MIXING:  cpu time      0.0797: real time      0.0797
    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   131.22746   131.22769   109.40837    -0.00003     0.00002     0.00087
  E(xc)     -31.49886   -31.49890   -31.91848     0.00001     0.00001    -0.00001
  Local    -275.75057  -275.74711  -167.40162     0.00051     0.00007    -0.00188
  n-local   -24.91866   -24.91590   -26.56549     0.00002     0.00000     0.00034
  augment     1.19228     1.19221     2.18135     0.00000    -0.00000     0.00001
  Kinetic   120.68950   120.69108   154.03571     0.00031     0.00005    -0.00029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.88048     3.88928    -0.74710     0.00081     0.00015     0.00016
  in kB       6.21721     6.23131    -1.19699     0.00130     0.00024     0.00026
  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 0.175E-03 0.796E+01   0.888E+02 -.401E-15 -.944E+01   -.904E+01 -.167E-04 0.941E+00   -.266E-03 -.249E-04 0.124E-02
   0.382E+02 -.661E+02 0.796E+01   -.444E+02 0.769E+02 -.944E+01   0.452E+01 -.782E+01 0.941E+00   -.661E-04 0.801E-04 0.130E-02
   0.382E+02 0.661E+02 0.796E+01   -.444E+02 -.769E+02 -.944E+01   0.452E+01 0.782E+01 0.941E+00   0.357E-03 0.566E-03 0.139E-02
   -.118E-01 0.461E-02 -.169E+02   0.140E-01 0.137E-16 0.283E+02   0.189E-02 0.509E-03 -.978E+01   0.131E-04 -.420E-02 0.463E-02
 -----------------------------------------------------------------------------------------------
   0.767E-03 0.382E-02 0.694E+01   0.183E-13 -.388E-15 0.711E-14   -.125E-02 0.279E-04 -.695E+01   0.375E-04 -.358E-02 0.856E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.380729      0.000066     -0.530662
      4.53013      5.81383      5.00000        -1.692157      2.931021     -0.530714
      4.53013      4.18617      5.00000        -1.692774     -2.931939     -0.530794
      5.00000      5.00000      5.11145         0.004203      0.000852      1.592170
 -----------------------------------------------------------------------------------
    total drift:                               -0.000446      0.000271     -0.000126


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.05365705 eV

  energy  without entropy=      -19.05365705  energy(sigma->0) =      -19.05365705
 d Force =-0.6812844E-02[-0.797E-02,-0.566E-02]  d Energy =-0.6834058E-02 0.212E-04
 d Force =-0.1430603E+00[-0.142E+00,-0.145E+00]  d Ewald  =-0.1430587E+00-0.155E-05
 


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


    POTLOK:  cpu time      1.7954: real time      1.7959


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


 stress matrix after NEB project (eV)
      3.88048      0.00081      0.00016
      0.00081      3.88928      0.00015
      0.00016      0.00015     -0.74710
  FORCES: max atom, RMS     1.592176    0.796088
  FORCE total and by dimension    1.592176    1.592170
  Stress total and by dimension    5.544615    3.889279


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


      MLFF:  cpu time      0.0491: real time      0.0498
    WAVPRE:  cpu time      0.3373: real time      0.3373
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0066: real time      0.0066
     LOOP+:  cpu time     33.0704: real time     33.0830


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




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


    POTLOK:  cpu time      1.6651: real time      1.6654
    SETDIJ:  cpu time      0.1716: real time      0.1717
     EDDAV:  cpu time      0.2960: real time      0.2961
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0857: real time      0.0857
    MIXING:  cpu time      0.0776: real time      0.0776
    --------------------------------------------
      LOOP:  cpu time      2.2961: real time      2.2966

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1654527E-01  (-0.4659104E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3516270 magnetization 

 Broyden mixing:
  rms(total) = 0.10603E-01    rms(broyden)= 0.10160E-01
  rms(prec ) = 0.12939E-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   =      -371.75090459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59276508
  PAW double counting   =       676.78533516     -678.50998837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.73398500
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.07020145 eV

  energy without entropy =      -19.07020145  energy(sigma->0) =      -19.07020145


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




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


    POTLOK:  cpu time      1.6475: real time      1.6480
    SETDIJ:  cpu time      0.1713: real time      0.1714
     EDDAV:  cpu time      0.2959: real time      0.2966
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0861: real time      0.0862
    MIXING:  cpu time      0.0789: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      2.2799: real time      2.2811

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2002100E-04  (-0.3431083E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3519501 magnetization 

 Broyden mixing:
  rms(total) = 0.74315E-02    rms(broyden)= 0.74150E-02
  rms(prec ) = 0.92623E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9577
  0.9577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.40481427
  -Hartree energ DENC   =      -371.65395364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.58732040
  PAW double counting   =       676.48187569     -678.20477466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.82722547
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.07018143 eV

  energy without entropy =      -19.07018143  energy(sigma->0) =      -19.07018143


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




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


    POTLOK:  cpu time      1.6362: real time      1.6365
    SETDIJ:  cpu time      0.1713: real time      0.1717
     EDDAV:  cpu time      0.3912: real time      0.3913
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0854
    MIXING:  cpu time      0.0789: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      2.3631: real time      2.3640

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7903053E-04  (-0.1772275E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3519755 magnetization 

 Broyden mixing:
  rms(total) = 0.36991E-02    rms(broyden)= 0.36981E-02
  rms(prec ) = 0.46361E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4571
  1.0533  1.8609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.40481427
  -Hartree energ DENC   =      -371.64210038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.58654951
  PAW double counting   =       675.98702955     -677.70920818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.83894916
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.07010240 eV

  energy without entropy =      -19.07010240  energy(sigma->0) =      -19.07010240


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




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


    POTLOK:  cpu time      1.6470: real time      1.6476
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.3910: real time      0.3911
       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      2.3748: real time      2.3754

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5221816E-05  (-0.1543371E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3519491 magnetization 

 Broyden mixing:
  rms(total) = 0.10283E-02    rms(broyden)= 0.10283E-02
  rms(prec ) = 0.13118E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5276
  1.0366  2.0658  1.4803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.40481427
  -Hartree energ DENC   =      -371.64005078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.58627609
  PAW double counting   =       675.20894522     -676.93050441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.84135001
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.07010762 eV

  energy without entropy =      -19.07010762  energy(sigma->0) =      -19.07010762


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




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


    POTLOK:  cpu time      1.6432: real time      1.6439
    SETDIJ:  cpu time      0.1712: real time      0.1713
     EDDAV:  cpu time      0.3919: real time      0.3924
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0860: real time      0.0860
    MIXING:  cpu time      0.0799: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time      2.3723: real time      2.3736

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1595431E-05  (-0.1412061E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3519750 magnetization 

 Broyden mixing:
  rms(total) = 0.47656E-03    rms(broyden)= 0.47590E-03
  rms(prec ) = 0.74600E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4736
  2.3334  1.3723  1.3723  0.8163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.40481427
  -Hartree energ DENC   =      -371.63594220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.58601998
  PAW double counting   =       674.90947855     -676.63084733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.84539129
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.07010603 eV

  energy without entropy =      -19.07010603  energy(sigma->0) =      -19.07010603


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




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


    POTLOK:  cpu time      1.6326: real time      1.6337
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.4886: real time      0.4887
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2927: real time      2.2939

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8528357E-06  (-0.4382938E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3519750 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.40481427
  -Hartree energ DENC   =      -371.63475635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.58595059
  PAW double counting   =       674.85990417     -676.58123521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.84654464
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.07010517 eV

  energy without entropy =      -19.07010517  energy(sigma->0) =      -19.07010517


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8997       2 -43.9003       3 -43.9003       4 -72.5114
 
 
 
 E-fermi :  -5.1966     XC(G=0):  -0.6388     alpha+bet : -0.1697

 val. band max:       -5.4533809721   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6400571544   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8133238177
 Fermi energy:        -5.1965505820

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2972      2.00000
      2     -12.0865      2.00000
      3     -12.0861      2.00000
      4      -5.4534      2.00000
      5      -0.6401      0.00000
      6       0.8435      0.00000
      7       0.9306      0.00000
      8       0.9374      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      0.0883: real time      0.0883
    FORLOC:  cpu time      0.1276: real time      0.1276
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1863: real time      0.1868
    FORCOR:  cpu time      1.6371: real time      1.6374
    FORHAR:  cpu time      0.3945: real time      0.3948
    MIXING:  cpu time      0.0794: real time      0.0795
    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   131.10274   131.10298   109.42910    -0.00001     0.00002     0.00089
  E(xc)     -31.48688   -31.48691   -31.90340    -0.00000    -0.00000     0.00000
  Local    -275.34360  -275.34019  -167.81068     0.00005    -0.00000    -0.00188
  n-local   -24.86550   -24.86276   -26.52081     0.00001     0.00001     0.00036
  augment     1.19316     1.19310     2.17275    -0.00000    -0.00000     0.00002
  Kinetic   120.67724   120.67881   153.82258    -0.00002    -0.00005    -0.00024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.77834     3.78706    -0.71629     0.00002    -0.00003     0.00036
  in kB       6.05358     6.06753    -1.14763     0.00003    -0.00004     0.00058
  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 -.114E-03 0.866E+01   0.885E+02 -.401E-15 -.102E+02   -.899E+01 -.281E-04 0.102E+01   0.126E-03 0.139E-03 -.112E-02
   0.381E+02 -.660E+02 0.866E+01   -.442E+02 0.766E+02 -.102E+02   0.449E+01 -.778E+01 0.102E+01   -.239E-04 0.156E-03 -.111E-02
   0.381E+02 0.660E+02 0.866E+01   -.442E+02 -.766E+02 -.102E+02   0.449E+01 0.778E+01 0.102E+01   -.108E-03 -.381E-04 -.112E-02
   -.117E-01 -.703E-03 -.184E+02   0.140E-01 -.128E-13 0.307E+02   0.192E-02 -.269E-03 -.106E+02   -.710E-04 0.898E-03 -.385E-02
 -----------------------------------------------------------------------------------------------
   0.865E-03 -.864E-03 0.756E+01   -.378E-14 0.978E-15 -.355E-14   -.119E-02 -.317E-03 -.756E+01   -.764E-04 0.115E-02 -.720E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.305612      0.000003     -0.565776
      4.53013      5.81383      5.00000        -1.654923      2.866443     -0.565875
      4.53013      4.18617      5.00000        -1.654886     -2.866379     -0.565870
      5.00000      5.00000      5.12145         0.004197     -0.000067      1.697521
 -----------------------------------------------------------------------------------
    total drift:                               -0.000403     -0.000027     -0.000419


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.07010517 eV

  energy  without entropy=      -19.07010517  energy(sigma->0) =      -19.07010517
 d Force = 0.1644846E-01[ 0.170E-01, 0.159E-01]  d Energy = 0.1644812E-01 0.335E-06
 d Force = 0.2952015E+00[ 0.307E+00, 0.283E+00]  d Ewald  = 0.2952257E+00-0.242E-04
 


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


    POTLOK:  cpu time      1.7944: real time      1.7950


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


 stress matrix after NEB project (eV)
      3.77834      0.00002      0.00036
      0.00002      3.78706     -0.00003
      0.00036     -0.00003     -0.71629
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    5.397290    3.787056


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     34.4233: real time     34.4390
    4ORBIT:  cpu time      0.0000: real time      0.0000

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

   base                                    :      30000. kBytes
   nonl-proj                               :       3463. kBytes
   fftplans                                :      94700. kBytes
   grid                                    :     169030. kBytes
   one-center                              :         12. kBytes
   wavefun                                 :       2311. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      243.982
                            User time (sec):      228.594
                          System time (sec):       15.388
                         Elapsed time (sec):      244.450
  
                   Maximum memory used (kb):      665820.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      5239908
                          Major page faults:            2
                 Voluntary context switches:          875
