 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.11.14  00:17:41
 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 = .TRUE.
   QDO_PRE = .FALSE.
   QFTOL = 0.02

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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.594  0.500  0.500-   4 0.95
   2  0.453  0.581  0.500-   4 0.95
   3  0.453  0.419  0.500-   4 0.95
   4  0.500  0.500  0.488-   2 0.95   3 0.95   1 0.95
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :    1000.0000

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

  position of ions in fractional coordinates (direct lattice)
     0.593973088  0.500000000  0.500000000
     0.453013456  0.581383082  0.500000000
     0.453013456  0.418616918  0.500000000
     0.500000000  0.500000000  0.488354716

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

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

 
 
 KPOINTS: Gamma molecular cell                    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.100000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.100000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.100000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.100000000  0.100000000  0.100000000

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 343000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   4420
   dimension x,y,z NGX =    70 NGY =   70 NGZ =   70
   dimension x,y,z NGXF=   140 NGYF=  140 NGZF=  140
   support grid    NGXF=   140 NGYF=  140 NGZF=  140
   ions per type =               3   1
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 11.64 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 23.27 a.u.

 SYSTEM =  NH3 fixed-H constrained N inversion ring
 POSCAR =  H  N                                    

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  16.31 16.31 16.31*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =     80    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     80    inner block; outer block 
   IBRION =      3    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.0000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.00E+00 mass=  -0.229E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   1.00 14.00
  Ionic Valenz
   ZVAL   =   1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     250.00      1687.08
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.327420  0.618734  1.458594  0.107204
  Thomas-Fermi vector in A             =   1.220131
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 
 k-points in units of 2pi/SCALE and weight: Gamma molecular cell                    
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Gamma molecular cell                    
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.59397309  0.50000000  0.50000000
   0.45301346  0.58138308  0.50000000
   0.45301346  0.41861692  0.50000000
   0.50000000  0.50000000  0.48835472
 
 position of ions in cartesian coordinates  (Angst):
   5.93973088  5.00000000  5.00000000
   4.53013456  5.81383082  5.00000000
   4.53013456  4.18616918  5.00000000
   5.00000000  5.00000000  4.88354716
 


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


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

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

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


 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


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

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

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         4088 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0015: real time      0.0015


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




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


    POTLOK:  cpu time      1.6751: real time      1.6764
    SETDIJ:  cpu time      0.1696: real time      0.1697
     EDDAV:  cpu time      0.4145: real time      0.4150
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2593: real time      2.2612

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2789873E+02  (-0.2032370E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -326.30517822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.91058446
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.18627648
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        27.89872614 eV

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


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




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


     EDDAV:  cpu time      0.3764: real time      0.3769
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3765: real time      0.3770

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4836427E+02  (-0.4836427E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -326.30517822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.91058446
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -146.55054918
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.46554657 eV

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


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




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


     EDDAV:  cpu time      0.2807: real time      0.2810
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2807: real time      0.2810

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2597048E+01  (-0.2597048E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -326.30517822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.91058446
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.14759691
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.06259430 eV

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


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




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


     EDDAV:  cpu time      0.4725: real time      0.4729
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4725: real time      0.4730

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2366160E-01  (-0.2366160E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -326.30517822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.91058446
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.17125851
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.08625590 eV

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


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




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


     EDDAV:  cpu time      0.3772: real time      0.3777
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0980: real time      0.0981
    MIXING:  cpu time      0.0781: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time      0.5535: real time      0.5541

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

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

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

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


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




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


    POTLOK:  cpu time      1.6286: real time      1.6299
    SETDIJ:  cpu time      0.1701: real time      0.1702
     EDDAV:  cpu time      0.2815: real time      0.2818
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0860: real time      0.0861
    MIXING:  cpu time      0.0787: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time      2.2450: real time      2.2469

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6147: real time      1.6160
    SETDIJ:  cpu time      0.1701: real time      0.1703
     EDDAV:  cpu time      0.2788: real time      0.2797
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0852
    MIXING:  cpu time      0.0790: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time      2.2279: real time      2.2304

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6001: real time      1.6014
    SETDIJ:  cpu time      0.1702: real time      0.1709
     EDDAV:  cpu time      0.2761: real time      0.2764
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0862: real time      0.0863
    MIXING:  cpu time      0.0793: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time      2.2120: real time      2.2144

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.5999: real time      1.6014
    SETDIJ:  cpu time      0.1702: real time      0.1703
     EDDAV:  cpu time      0.4686: real time      0.4691
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0858: real time      0.0858
    MIXING:  cpu time      0.0799: real time      0.0800
    --------------------------------------------
      LOOP:  cpu time      2.4044: real time      2.4068

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.5983: real time      1.5996
    SETDIJ:  cpu time      0.1702: real time      0.1703
     EDDAV:  cpu time      0.2743: real time      0.2746
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0858
    MIXING:  cpu time      0.0806: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time      2.2084: real time      2.2110

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.5971: real time      1.5983
    SETDIJ:  cpu time      0.1702: real time      0.1703
     EDDAV:  cpu time      0.4703: real time      0.4710
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0890: real time      0.0891
    MIXING:  cpu time      0.0811: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time      2.4078: real time      2.4101

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.5941: real time      1.5957
    SETDIJ:  cpu time      0.1705: real time      0.1706
     EDDAV:  cpu time      0.4725: real time      0.4730
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0895: real time      0.0896
    MIXING:  cpu time      0.0817: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time      2.4083: real time      2.4107

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6328: real time      1.6349
    SETDIJ:  cpu time      0.1705: real time      0.1706
     EDDAV:  cpu time      0.2865: real time      0.2870
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0892: real time      0.0893
    MIXING:  cpu time      0.0822: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time      2.2613: real time      2.2641

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.5904: real time      1.5916
    SETDIJ:  cpu time      0.1705: real time      0.1706
     EDDAV:  cpu time      0.2779: real time      0.2788
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0886: real time      0.0887
    MIXING:  cpu time      0.0831: real time      0.0831
    --------------------------------------------
      LOOP:  cpu time      2.2106: real time      2.2130

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.5940: real time      1.5952
    SETDIJ:  cpu time      0.1705: real time      0.1710
     EDDAV:  cpu time      0.3748: real time      0.3752
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0889: real time      0.0890
    MIXING:  cpu time      0.0836: real time      0.0837
    --------------------------------------------
      LOOP:  cpu time      2.3118: real time      2.3142

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6063: real time      1.6076
    SETDIJ:  cpu time      0.1703: real time      0.1705
     EDDAV:  cpu time      0.3664: real time      0.3668
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0858: real time      0.0859
    MIXING:  cpu time      0.0847: real time      0.0848
    --------------------------------------------
      LOOP:  cpu time      2.3136: real time      2.3157

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.5992: real time      1.6006
    SETDIJ:  cpu time      0.1703: real time      0.1704
     EDDAV:  cpu time      0.2763: real time      0.2771
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0760: real time      0.0761
    MIXING:  cpu time      0.0849: real time      0.0850
    --------------------------------------------
      LOOP:  cpu time      2.2069: real time      2.2093

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.5927: real time      1.5941
    SETDIJ:  cpu time      0.1704: real time      0.1707
     EDDAV:  cpu time      0.2757: real time      0.2760
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0756: real time      0.0756
    MIXING:  cpu time      0.0850: real time      0.0851
    --------------------------------------------
      LOOP:  cpu time      2.1996: real time      2.2017

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.5856: real time      1.5869
    SETDIJ:  cpu time      0.1707: real time      0.1710
     EDDAV:  cpu time      0.4639: real time      0.4644
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0731: real time      0.0732
    MIXING:  cpu time      0.0868: real time      0.0869
    --------------------------------------------
      LOOP:  cpu time      2.3802: real time      2.3824

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.5883: real time      1.5897
    SETDIJ:  cpu time      0.1704: real time      0.1705
     EDDAV:  cpu time      0.2763: real time      0.2766
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0827: real time      0.0828
    MIXING:  cpu time      0.0879: real time      0.0880
    --------------------------------------------
      LOOP:  cpu time      2.2057: real time      2.2077

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.5749: real time      1.5763
    SETDIJ:  cpu time      0.1700: real time      0.1702
     EDDAV:  cpu time      0.2765: real time      0.2773
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0841: real time      0.0842
    MIXING:  cpu time      0.0886: real time      0.0887
    --------------------------------------------
      LOOP:  cpu time      2.1944: real time      2.1969

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.5669: real time      1.5681
    SETDIJ:  cpu time      0.1704: real time      0.1706
     EDDAV:  cpu time      0.3630: real time      0.3637
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1003: real time      2.1025

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

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

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


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




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

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

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2983      2.00000
      2     -12.0960      2.00000
      3     -12.0956      2.00000
      4      -5.4482      2.00000
      5      -0.6449      0.00000
      6       0.8406      0.00000
      7       0.9247      0.00000
      8       0.9307      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.366  -4.083   0.000   0.002   0.016
 -4.083  -6.961   0.000   0.003   0.031
  0.000   0.000  -0.325   0.000  -0.000
  0.002   0.003   0.000  -0.326   0.004
  0.016   0.031  -0.000   0.004  -0.294
 total augmentation occupancy for first ion, spin component:           1
  4.107  -0.787  -0.000  -0.087  -0.737
 -0.787   0.177   0.000   0.019   0.138
 -0.000   0.000   0.018   0.000   0.000
 -0.087   0.019   0.000   0.045   0.011
 -0.737   0.138   0.000   0.011   0.133


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


    CHARGE:  cpu time      0.0879: real time      0.0884
    FORLOC:  cpu time      0.1279: real time      0.1280
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1872: real time      0.1873
    FORCOR:  cpu time      1.6558: real time      1.6576
    FORHAR:  cpu time      0.4002: real time      0.4005
    MIXING:  cpu time      0.0897: real time      0.0898
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      82.49375    82.49459   -40.43293     0.00000     0.00000    -0.00117
  Hartree   131.16621   131.16643   109.41845    -0.00000    -0.00000    -0.00085
  E(xc)     -31.49301   -31.49303   -31.91110     0.00000     0.00000    -0.00000
  Local    -275.55105  -275.54759  -167.60190     0.00000     0.00000     0.00180
  n-local   -24.89264   -24.88989   -26.54355    -0.00000    -0.00000    -0.00035
  augment     1.19273     1.19267     2.17716     0.00000     0.00000    -0.00002
  Kinetic   120.68348   120.68508   153.93103     0.00000     0.00000     0.00023
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.83033     3.83912    -0.73200     0.00000     0.00000    -0.00035
  in kB       6.13688     6.15095    -1.17279     0.00000     0.00000    -0.00056
  external pressure =        3.71 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.763E+02 0.142E-06 -.831E+01   0.886E+02 -.401E-15 0.984E+01   -.901E+01 0.261E-07 -.982E+00   -.596E-04 -.130E-06 -.659E-05
   0.381E+02 -.661E+02 -.831E+01   -.443E+02 0.768E+02 0.984E+01   0.451E+01 -.780E+01 -.982E+00   0.288E-04 -.518E-04 -.691E-05
   0.381E+02 0.661E+02 -.831E+01   -.443E+02 -.768E+02 0.984E+01   0.451E+01 0.780E+01 -.982E+00   0.290E-04 0.517E-04 -.696E-05
   -.118E-01 0.120E-05 0.177E+02   0.140E-01 -.129E-13 -.295E+02   0.193E-02 0.860E-06 0.102E+02   -.739E-05 -.159E-05 -.351E-04
 -----------------------------------------------------------------------------------------------
   0.802E-03 0.140E-05 -.725E+01   -.867E-14 0.955E-15 0.000E+00   -.120E-02 0.868E-06 0.725E+01   -.917E-05 -.176E-05 -.556E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.343850     -0.000000      0.548622
      4.53013      5.81383      5.00000        -1.674030      2.899537      0.548713
      4.53013      4.18617      5.00000        -1.674030     -2.899537      0.548713
      5.00000      5.00000      4.88355         0.004211      0.000000     -1.646047
 -----------------------------------------------------------------------------------
    total drift:                               -0.000406      0.000001      0.000264


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



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

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


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


    POTLOK:  cpu time      1.8414: real time      1.8427


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


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


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


      MLFF:  cpu time      0.0011: real time      0.0018
    WAVPRE:  cpu time      0.3371: real time      0.3373
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0069: real time      0.0069
     LOOP+:  cpu time     48.0154: real time     48.0644


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




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


    POTLOK:  cpu time      1.6512: real time      1.6525
    SETDIJ:  cpu time      0.1702: real time      0.1703
     EDDAV:  cpu time      0.2804: real time      0.2815
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0874: real time      0.0875
    MIXING:  cpu time      0.0778: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time      2.2671: real time      2.2699

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3452645E-02  (-0.2079688E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3527225 magnetization 

 Broyden mixing:
  rms(total) = 0.21826E-02    rms(broyden)= 0.20861E-02
  rms(prec ) = 0.26495E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.61731540
  -Hartree energ DENC   =      -371.77473438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59334683
  PAW double counting   =       675.87840523     -677.60144766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.91297295
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05832553 eV

  energy without entropy =      -19.05832553  energy(sigma->0) =      -19.05832553


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




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


    POTLOK:  cpu time      1.6208: real time      1.6221
    SETDIJ:  cpu time      0.1700: real time      0.1701
     EDDAV:  cpu time      0.3778: real time      0.3786
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0850
    MIXING:  cpu time      0.0785: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time      2.3322: real time      2.3345

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3968786E-06  (-0.1636390E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3526951 magnetization 

 Broyden mixing:
  rms(total) = 0.16074E-02    rms(broyden)= 0.16039E-02
  rms(prec ) = 0.20323E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8931
  0.8931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.61731540
  -Hartree energ DENC   =      -371.79256457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59435787
  PAW double counting   =       675.94206228     -677.66542891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.89583000
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05832592 eV

  energy without entropy =      -19.05832592  energy(sigma->0) =      -19.05832592


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




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


    POTLOK:  cpu time      1.6062: real time      1.6080
    SETDIJ:  cpu time      0.1702: real time      0.1703
     EDDAV:  cpu time      0.3758: real time      0.3762
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0853
    MIXING:  cpu time      0.0788: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      2.3163: real time      2.3188

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6263884E-05  (-0.8775919E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3526885 magnetization 

 Broyden mixing:
  rms(total) = 0.81684E-03    rms(broyden)= 0.81665E-03
  rms(prec ) = 0.10347E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4702
  1.0326  1.9078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.61731540
  -Hartree energ DENC   =      -371.79680854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59461348
  PAW double counting   =       676.05204185     -677.77557623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.89166761
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05831966 eV

  energy without entropy =      -19.05831966  energy(sigma->0) =      -19.05831966


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




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


    POTLOK:  cpu time      1.6072: real time      1.6085
    SETDIJ:  cpu time      0.1704: real time      0.1705
     EDDAV:  cpu time      0.3715: real time      0.3719
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1492: real time      2.1510

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7567849E-07  (-0.7460611E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3526885 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.61731540
  -Hartree energ DENC   =      -371.79941197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59479076
  PAW double counting   =       676.20236832     -677.92606225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.88908199
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05831973 eV

  energy without entropy =      -19.05831973  energy(sigma->0) =      -19.05831973


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9125       2 -43.9131       3 -43.9131       4 -72.5098
 
 
 
 E-fermi :  -5.2021     XC(G=0):  -0.6547     alpha+bet : -0.1697

 val. band max:       -5.4460864758   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6440134799   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8020729958
 Fermi energy:        -5.2021071839

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2988      2.00000
      2     -12.1000      2.00000
      3     -12.0996      2.00000
      4      -5.4461      2.00000
      5      -0.6440      0.00000
      6       0.8314      0.00000
      7       0.9244      0.00000
      8       0.9304      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  -0.085  -0.738
 -0.787   0.177  -0.000   0.018   0.138
  0.000  -0.000   0.018   0.000  -0.000
 -0.085   0.018   0.000   0.046   0.011
 -0.738   0.138  -0.000   0.011   0.133


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


    CHARGE:  cpu time      0.0878: real time      0.0879
    FORLOC:  cpu time      0.1276: real time      0.1278
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.1876: real time      0.1881
    FORCOR:  cpu time      1.6422: real time      1.6434
    FORHAR:  cpu time      0.3916: real time      0.3919
    MIXING:  cpu time      0.0782: real time      0.0782
    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      82.58560    82.58644   -40.55476     0.00000     0.00000    -0.00115
  Hartree   131.19267   131.19289   109.41424     0.00000    -0.00000    -0.00084
  E(xc)     -31.49548   -31.49550   -31.91423    -0.00000    -0.00000    -0.00000
  Local    -275.63658  -275.63311  -167.51584    -0.00000     0.00000     0.00178
  n-local   -24.90391   -24.90115   -26.55303     0.00000     0.00000    -0.00034
  augment     1.19255     1.19249     2.17899     0.00000    -0.00000    -0.00002
  Kinetic   120.68621   120.68782   153.97647    -0.00000    -0.00000     0.00022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.85193     3.86074    -0.73730    -0.00000     0.00000    -0.00034
  in kB       6.17147     6.18559    -1.18128    -0.00000     0.00000    -0.00055
  external pressure =        3.73 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 0.229E-07 -.816E+01   0.887E+02 -.400E-15 0.967E+01   -.902E+01 0.379E-08 -.965E+00   -.573E-04 -.661E-08 -.552E-03
   0.382E+02 -.661E+02 -.816E+01   -.444E+02 0.768E+02 0.967E+01   0.451E+01 -.781E+01 -.964E+00   0.292E-04 -.489E-04 -.552E-03
   0.382E+02 0.661E+02 -.816E+01   -.444E+02 -.768E+02 0.967E+01   0.451E+01 0.781E+01 -.964E+00   0.292E-04 0.488E-04 -.552E-03
   -.118E-01 0.149E-06 0.174E+02   0.140E-01 0.210E-16 -.290E+02   0.191E-02 -.108E-06 0.100E+02   0.649E-06 -.132E-07 -.231E-02
 -----------------------------------------------------------------------------------------------
   0.815E-03 0.165E-06 -.712E+01   0.102E-13 -.379E-15 -.711E-14   -.122E-02 -.956E-07 0.712E+01   0.184E-05 -.294E-07 -.397E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.359502      0.000000      0.541491
      4.53013      5.81383      5.00000        -1.681862      2.913103      0.541572
      4.53013      4.18617      5.00000        -1.681862     -2.913103      0.541572
      5.00000      5.00000      4.88566         0.004221      0.000000     -1.624636
 -----------------------------------------------------------------------------------
    total drift:                               -0.000407      0.000000     -0.001761


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.05831973 eV

  energy  without entropy=      -19.05831973  energy(sigma->0) =      -19.05831973
 d Force =-0.3456632E-02[-0.343E-02,-0.348E-02]  d Energy =-0.3458866E-02 0.223E-05
 d Force =-0.6186335E-01[-0.613E-01,-0.624E-01]  d Ewald  =-0.6186358E-01 0.226E-06
 


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


    POTLOK:  cpu time      1.8154: real time      1.8168


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


 stress matrix after NEB project (eV)
      3.85193     -0.00000     -0.00034
     -0.00000      3.86074      0.00000
     -0.00034      0.00000     -0.73730
  FORCES: max atom, RMS     1.624641    0.812321
  FORCE total and by dimension    1.624641    1.624636
  Stress total and by dimension    5.503295    3.860738


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


      MLFF:  cpu time      0.0179: real time      0.0185
    WAVPRE:  cpu time      0.3354: real time      0.3360
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0066: real time      0.0066
     LOOP+:  cpu time     16.3924: real time     16.4089


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




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


    POTLOK:  cpu time      1.6495: real time      1.6508
    SETDIJ:  cpu time      0.1702: real time      0.1708
     EDDAV:  cpu time      0.2852: real time      0.2855
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0858: real time      0.0859
    MIXING:  cpu time      0.0775: real time      0.0776
    --------------------------------------------
      LOOP:  cpu time      2.2683: real time      2.2707

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4717026E-02  (-0.3846618E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3523185 magnetization 

 Broyden mixing:
  rms(total) = 0.30245E-02    rms(broyden)= 0.28979E-02
  rms(prec ) = 0.36890E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.53291110
  -Hartree energ DENC   =      -371.76732223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59323753
  PAW double counting   =       676.25469333     -677.97842335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.83989506
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06303668 eV

  energy without entropy =      -19.06303668  energy(sigma->0) =      -19.06303668


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




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


    POTLOK:  cpu time      1.6259: real time      1.6274
    SETDIJ:  cpu time      0.1707: real time      0.1709
     EDDAV:  cpu time      0.2796: real time      0.2799
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0851
    MIXING:  cpu time      0.0781: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time      2.2395: real time      2.2415

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3755403E-06  (-0.2900327E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3523949 magnetization 

 Broyden mixing:
  rms(total) = 0.21491E-02    rms(broyden)= 0.21442E-02
  rms(prec ) = 0.26639E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9334
  0.9334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.53291110
  -Hartree energ DENC   =      -371.73929562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59165112
  PAW double counting   =       676.17928552     -677.90253034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.86682084
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06303706 eV

  energy without entropy =      -19.06303706  energy(sigma->0) =      -19.06303706


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




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


    POTLOK:  cpu time      1.5840: real time      1.5852
    SETDIJ:  cpu time      0.1704: real time      0.1706
     EDDAV:  cpu time      0.3660: real time      0.3664
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0821: real time      0.0827
    MIXING:  cpu time      0.0784: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time      2.2810: real time      2.2834

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6236009E-05  (-0.1505935E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524047 magnetization 

 Broyden mixing:
  rms(total) = 0.10903E-02    rms(broyden)= 0.10900E-02
  rms(prec ) = 0.13528E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4293
  1.0845  1.7741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.53291110
  -Hartree energ DENC   =      -371.73561016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59141967
  PAW double counting   =       676.04356683     -677.76660155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87047871
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06303082 eV

  energy without entropy =      -19.06303082  energy(sigma->0) =      -19.06303082


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




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


    POTLOK:  cpu time      1.5853: real time      1.5865
    SETDIJ:  cpu time      0.1705: real time      0.1706
     EDDAV:  cpu time      0.3687: real time      0.3693
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0820: real time      0.0821
    MIXING:  cpu time      0.0789: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.2854: real time      2.2876

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2212536E-05  (-0.1185187E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3523931 magnetization 

 Broyden mixing:
  rms(total) = 0.27354E-03    rms(broyden)= 0.27352E-03
  rms(prec ) = 0.34827E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4521
  2.1278  1.1142  1.1142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.53291110
  -Hartree energ DENC   =      -371.73623246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59140874
  PAW double counting   =       675.82399965     -677.54686097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87002109
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06303304 eV

  energy without entropy =      -19.06303304  energy(sigma->0) =      -19.06303304


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




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


    POTLOK:  cpu time      1.5612: real time      1.5624
    SETDIJ:  cpu time      0.1707: real time      0.1712
     EDDAV:  cpu time      0.3641: real time      0.3644
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.0960: real time      2.0981

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5299320E-06  (-0.1468688E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3523931 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.53291110
  -Hartree energ DENC   =      -371.73439837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59130188
  PAW double counting   =       675.75320113     -677.47599790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87181339
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06303357 eV

  energy without entropy =      -19.06303357  energy(sigma->0) =      -19.06303357


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9080       2 -43.9076       3 -43.9076       4 -72.5104
 
 
 
 E-fermi :  -5.2017     XC(G=0):  -0.6528     alpha+bet : -0.1697

 val. band max:       -5.4489412110   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6441125837   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8048286273
 Fermi energy:        -5.2017166855

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2982      2.00000
      2     -12.0945      2.00000
      3     -12.0943      2.00000
      4      -5.4489      2.00000
      5      -0.6441      0.00000
      6       0.8362      0.00000
      7       0.9249      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      0.0871: real time      0.0871
    FORLOC:  cpu time      0.1279: real time      0.1280
    FORNL :  cpu time      0.0126: real time      0.0126
    STRESS:  cpu time      0.1869: real time      0.1870
    FORCOR:  cpu time      1.6385: real time      1.6399
    FORHAR:  cpu time      0.3920: real time      0.3925
    MIXING:  cpu time      0.0797: real time      0.0798
    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      82.46737    82.45407   -40.38857     0.00022    -0.00002    -0.00060
  Hartree   131.15744   131.15646   109.42019     0.00002     0.00000    -0.00098
  E(xc)     -31.49207   -31.49213   -31.90994     0.00000     0.00000    -0.00000
  Local    -275.52503  -275.51177  -167.63321    -0.00015     0.00000     0.00178
  n-local   -24.88883   -24.88568   -26.54018    -0.00001     0.00000    -0.00039
  augment     1.19275     1.19279     2.17651    -0.00000     0.00000    -0.00002
  Kinetic   120.68187   120.68509   153.91493    -0.00003    -0.00000     0.00034
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.82436     3.82969    -0.72940     0.00005    -0.00002     0.00013
  in kB       6.12730     6.13585    -1.16864     0.00009    -0.00002     0.00021
  external pressure =        3.70 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 -.960E-04 -.836E+01   0.886E+02 0.106E-03 0.990E+01   -.901E+01 -.145E-04 -.988E+00   0.484E-04 -.704E-07 0.352E-03
   0.381E+02 -.660E+02 -.836E+01   -.443E+02 0.767E+02 0.990E+01   0.450E+01 -.780E+01 -.988E+00   -.276E-04 0.461E-04 0.353E-03
   0.381E+02 0.660E+02 -.836E+01   -.443E+02 -.767E+02 0.990E+01   0.450E+01 0.780E+01 -.988E+00   -.274E-04 -.459E-04 0.353E-03
   -.985E-02 -.602E-04 0.178E+02   0.909E-02 0.153E-03 -.297E+02   0.702E-03 0.385E-04 0.103E+02   0.426E-04 -.213E-05 -.558E-04
 -----------------------------------------------------------------------------------------------
   0.303E-02 -.694E-04 -.730E+01   0.574E-14 0.535E-14 -.711E-14   -.348E-02 0.715E-04 0.730E+01   0.360E-04 -.198E-05 0.100E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.340630     -0.000005      0.551683
      4.53013      5.81383      5.00000        -1.670320      2.893364      0.551180
      4.53013      4.18617      5.00000        -1.670387     -2.893489      0.551201
      5.00004      5.00000      4.88279         0.000077      0.000129     -1.654064
 -----------------------------------------------------------------------------------
    total drift:                               -0.000409      0.000000      0.000397


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.06303357 eV

  energy  without entropy=      -19.06303357  energy(sigma->0) =      -19.06303357
 d Force = 0.4712880E-02[ 0.476E-02, 0.467E-02]  d Energy = 0.4713832E-02-0.952E-06
 d Force = 0.8440373E-01[ 0.854E-01, 0.834E-01]  d Ewald  = 0.8440430E-01-0.571E-06
 


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


    POTLOK:  cpu time      1.8161: real time      1.8180


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


 stress matrix after NEB project (eV)
      3.82436      0.00005      0.00013
      0.00005      3.82969     -0.00002
      0.00013     -0.00002     -0.72940
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    5.461162    3.829693


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     15.8759: real time     15.8948
    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):       82.079
                            User time (sec):       76.669
                          System time (sec):        5.410
                         Elapsed time (sec):       82.524
  
                   Maximum memory used (kb):      665332.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2017824
                          Major page faults:            2
                 Voluntary context switches:          785
