 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.11.13  23:30:13
 running    4 mpi-ranks, on    1 nodes
 each image running on    1 cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   SYSTEM = NH3 fixed-H constrained N inversion ring-polymer teaching case
   ENCUT = 400
   PREC = Accurate
   EDIFF = 1e-6
   EDIFFG = -0.02
   ISPIN = 1
   ISYM = 0
   ISMEAR = 0
   SIGMA = 0.05
   NELM = 160
   ALGO = Normal
   LREAL = .FALSE.
   LASPH = .TRUE.
   IBRION = 3
   POTIM = 0
   NSW = 80
   ISIF = 2
   ICHAIN = 4
   IMAGES = 4
   IOPT = 0
   NCORE = 1
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   QLTOL = 0.01
   QDR = 0.005
   QMAXMOVE = 0.02
   QDT = 0.05
   QNL = 4
   QIFCG = .TRUE.
   QTPZ = 120
   QDO_INS = .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  0.486-   2 0.95   3 0.95   1 0.95
 

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


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

                                     Primitive cell                                     

  volume of cell :    1000.0000

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

  position of ions in fractional coordinates (direct lattice)
     0.593973088  0.500000000  0.500000000
     0.453013456  0.581383082  0.500000000
     0.453013456  0.418616918  0.500000000
     0.500000000  0.500000000  0.485535199

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

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

 
 
 KPOINTS: Gamma molecular cell                    

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

 Generating k-lattice:

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

  Length of vectors
     0.100000000  0.100000000  0.100000000

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

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


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




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

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

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

 Ewald summation
   EWALD_CUTOFF =   4.00

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

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 
 k-points in units of 2pi/SCALE and weight: Gamma molecular cell                    
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Gamma molecular cell                    
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.59397309  0.50000000  0.50000000
   0.45301346  0.58138308  0.50000000
   0.45301346  0.41861692  0.50000000
   0.50000000  0.50000000  0.48553520
 
 position of ions in cartesian coordinates  (Angst):
   5.93973088  5.00000000  5.00000000
   4.53013456  5.81383082  5.00000000
   4.53013456  4.18616918  5.00000000
   5.00000000  5.00000000  4.85535199
 


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


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

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

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


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


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

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

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


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


 Maximum index for augmentation-charges         4067 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0015: real time      0.0015


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




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


    POTLOK:  cpu time      1.6656: real time      1.6657
    SETDIJ:  cpu time      0.1697: real time      0.1697
     EDDAV:  cpu time      0.4248: real time      0.4248
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2602: real time      2.2603

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2768891E+02  (-0.2028767E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -325.92977609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89162869
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.82507033
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        27.68890561 eV

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


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




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


     EDDAV:  cpu time      0.3885: real time      0.3886
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3886: real time      0.3887

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4815246E+02  (-0.4815246E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -325.92977609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89162869
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.97753280
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.46355685 eV

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


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




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


     EDDAV:  cpu time      0.2893: real time      0.2894
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2894: real time      0.2895

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2590165E+01  (-0.2590165E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -325.92977609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89162869
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.56769739
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.05372144 eV

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


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




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


     EDDAV:  cpu time      0.4865: real time      0.4865
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4866: real time      0.4866

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2382181E-01  (-0.2382181E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -325.92977609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89162869
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.59151920
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.07754325 eV

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


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




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


     EDDAV:  cpu time      0.3895: real time      0.3896
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0950: real time      0.0950
    MIXING:  cpu time      0.0779: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time      0.5625: real time      0.5625

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

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

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

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


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




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


    POTLOK:  cpu time      1.6247: real time      1.6248
    SETDIJ:  cpu time      0.1697: real time      0.1697
     EDDAV:  cpu time      0.2911: real time      0.2914
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0890: real time      0.0890
    MIXING:  cpu time      0.0786: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time      2.2533: real time      2.2536

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6179: real time      1.6183
    SETDIJ:  cpu time      0.1696: real time      0.1696
     EDDAV:  cpu time      0.2908: real time      0.2909
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0873: real time      0.0873
    MIXING:  cpu time      0.0784: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time      2.2442: real time      2.2446

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6198: real time      1.6199
    SETDIJ:  cpu time      0.1698: real time      0.1698
     EDDAV:  cpu time      0.2920: real time      0.2920
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0874: real time      0.0874
    MIXING:  cpu time      0.0785: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time      2.2477: real time      2.2478

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6259: real time      1.6265
    SETDIJ:  cpu time      0.1700: real time      0.1700
     EDDAV:  cpu time      0.4887: real time      0.4893
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0878: real time      0.0878
    MIXING:  cpu time      0.0796: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time      2.4521: real time      2.4533

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6254: real time      1.6255
    SETDIJ:  cpu time      0.1699: real time      0.1704
     EDDAV:  cpu time      0.2914: real time      0.2914
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0881: real time      0.0882
    MIXING:  cpu time      0.0803: real time      0.0803
    --------------------------------------------
      LOOP:  cpu time      2.2552: real time      2.2558

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6173: real time      1.6178
    SETDIJ:  cpu time      0.1699: real time      0.1699
     EDDAV:  cpu time      0.4949: real time      0.4950
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0845: real time      0.0847
    MIXING:  cpu time      0.0806: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time      2.4474: real time      2.4481

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6128: real time      1.6129
    SETDIJ:  cpu time      0.1704: real time      0.1704
     EDDAV:  cpu time      0.4958: real time      0.4965
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0836: real time      0.0836
    MIXING:  cpu time      0.0821: real time      0.0821
    --------------------------------------------
      LOOP:  cpu time      2.4448: real time      2.4454

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6056: real time      1.6063
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.2951: real time      0.2951
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0829: real time      0.0829
    MIXING:  cpu time      0.0817: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time      2.2362: real time      2.2369

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6043: real time      1.6043
    SETDIJ:  cpu time      0.1713: real time      0.1714
     EDDAV:  cpu time      0.2942: real time      0.2942
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0838: real time      0.0838
    MIXING:  cpu time      0.0824: real time      0.0824
    --------------------------------------------
      LOOP:  cpu time      2.2361: real time      2.2361

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6033: real time      1.6036
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.3912: real time      0.3916
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0837: real time      0.0837
    MIXING:  cpu time      0.0831: real time      0.0831
    --------------------------------------------
      LOOP:  cpu time      2.3325: real time      2.3332

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6074: real time      1.6075
    SETDIJ:  cpu time      0.1709: real time      0.1713
     EDDAV:  cpu time      0.3809: real time      0.3809
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0887: real time      0.0887
    MIXING:  cpu time      0.0839: real time      0.0839
    --------------------------------------------
      LOOP:  cpu time      2.3319: real time      2.3323

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6018: real time      1.6020
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.2839: real time      0.2839
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0888: real time      0.0888
    MIXING:  cpu time      0.0849: real time      0.0849
    --------------------------------------------
      LOOP:  cpu time      2.2303: real time      2.2305

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6018: real time      1.6020
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.3799: real time      0.3804
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0856: real time      0.0856
    MIXING:  cpu time      0.0854: real time      0.0854
    --------------------------------------------
      LOOP:  cpu time      2.3235: real time      2.3243

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6038: real time      1.6038
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.2852: real time      0.2860
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0873: real time      0.0873
    MIXING:  cpu time      0.0863: real time      0.0863
    --------------------------------------------
      LOOP:  cpu time      2.2337: real time      2.2345

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.5942: real time      1.5945
    SETDIJ:  cpu time      0.1704: real time      0.1704
     EDDAV:  cpu time      0.4780: real time      0.4780
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0873: real time      0.0873
    MIXING:  cpu time      0.0874: real time      0.0874
    --------------------------------------------
      LOOP:  cpu time      2.4174: real time      2.4178

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6073: real time      1.6073
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.2800: real time      0.2800
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0850: real time      0.0850
    MIXING:  cpu time      0.0879: real time      0.0885
    --------------------------------------------
      LOOP:  cpu time      2.2317: real time      2.2324

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.5467: real time      1.5468
    SETDIJ:  cpu time      0.1701: real time      0.1701
     EDDAV:  cpu time      0.3706: real time      0.3709
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.0874: real time      2.0878

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

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

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


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




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

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

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2922      2.00000
      2     -12.0387      2.00000
      3     -12.0383      2.00000
      4      -5.4814      2.00000
      5      -0.6523      0.00000
      6       0.8318      0.00000
      7       0.9236      0.00000
      8       0.9298      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.365  -4.082  -0.000   0.002   0.015
 -4.082  -6.959  -0.000   0.004   0.031
 -0.000  -0.000  -0.326  -0.000  -0.000
  0.002   0.004  -0.000  -0.326   0.004
  0.015   0.031  -0.000   0.004  -0.295
 total augmentation occupancy for first ion, spin component:           1
  4.100  -0.789   0.000  -0.106  -0.726
 -0.789   0.178  -0.000   0.023   0.136
  0.000  -0.000   0.018  -0.000  -0.000
 -0.106   0.023  -0.000   0.045   0.013
 -0.726   0.136  -0.000   0.013   0.130


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


    CHARGE:  cpu time      0.0908: real time      0.0908
    FORLOC:  cpu time      0.1279: real time      0.1279
    FORNL :  cpu time      0.0122: real time      0.0122
    STRESS:  cpu time      0.1826: real time      0.1831
    FORCOR:  cpu time      1.6502: real time      1.6502
    FORHAR:  cpu time      0.3911: real time      0.3911
    MIXING:  cpu time      0.0888: real time      0.0888
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      81.12272    81.12356   -38.61833     0.00000    -0.00000    -0.00145
  Hartree   130.77061   130.77086   109.47897    -0.00000    -0.00000    -0.00105
  E(xc)     -31.45497   -31.45499   -31.86339     0.00000     0.00000    -0.00000
  Local    -274.27085  -274.26752  -168.87952     0.00000     0.00000     0.00224
  n-local   -24.72421   -24.72152   -26.40223     0.00000     0.00000    -0.00040
  augment     1.19515     1.19509     2.15011     0.00000     0.00000    -0.00002
  Kinetic   120.64169   120.64315   153.25732     0.00000     0.00000     0.00027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.51099     3.51948    -0.64621     0.00000     0.00000    -0.00041
  in kB       5.62523     5.63883    -1.03534     0.00000     0.00000    -0.00065
  external pressure =        3.41 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.757E+02 0.655E-07 -.102E+02   0.877E+02 -.403E-15 0.121E+02   -.887E+01 0.120E-07 -.120E+01   -.352E-04 -.571E-07 -.299E-05
   0.378E+02 -.655E+02 -.102E+02   -.438E+02 0.759E+02 0.121E+02   0.443E+01 -.768E+01 -.120E+01   0.170E-04 -.305E-04 -.334E-05
   0.378E+02 0.655E+02 -.102E+02   -.438E+02 -.759E+02 0.121E+02   0.443E+01 0.768E+01 -.120E+01   0.170E-04 0.306E-04 -.340E-05
   -.118E-01 0.766E-06 0.218E+02   0.140E-01 -.128E-13 -.362E+02   0.189E-02 0.127E-06 0.126E+02   -.460E-05 -.779E-06 -.346E-05
 -----------------------------------------------------------------------------------------------
   0.781E-03 0.776E-06 -.896E+01   0.594E-14 0.973E-15 0.000E+00   -.117E-02 0.107E-06 0.896E+01   -.578E-05 -.834E-06 -.132E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.112955      0.000000      0.634088
      4.53013      5.81383      5.00000        -1.558540      2.699476      0.634219
      4.53013      4.18617      5.00000        -1.558540     -2.699476      0.634219
      5.00000      5.00000      4.85535         0.004124      0.000000     -1.902526
 -----------------------------------------------------------------------------------
    total drift:                               -0.000397      0.000000      0.000011


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



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

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


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


    POTLOK:  cpu time      1.8170: real time      1.8171


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


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


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


      MLFF:  cpu time      0.0254: real time      0.0261
    WAVPRE:  cpu time      0.3346: real time      0.3346
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0065: real time      0.0065
     LOOP+:  cpu time     48.2348: real time     48.2457


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




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


    POTLOK:  cpu time      1.6404: real time      1.6406
    SETDIJ:  cpu time      0.1698: real time      0.1698
     EDDAV:  cpu time      0.2885: real time      0.2886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0886: real time      0.0886
    MIXING:  cpu time      0.0779: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time      2.2654: real time      2.2656

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3104325E-02  (-0.1244624E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3495970 magnetization 

 Broyden mixing:
  rms(total) = 0.17554E-02    rms(broyden)= 0.16848E-02
  rms(prec ) = 0.21257E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.68701228
  -Hartree energ DENC   =      -371.04306325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55422462
  PAW double counting   =       669.90086083     -671.61362322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.73605697
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10888371 eV

  energy without entropy =      -19.10888371  energy(sigma->0) =      -19.10888371


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




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


    POTLOK:  cpu time      1.6225: real time      1.6226
    SETDIJ:  cpu time      0.1699: real time      0.1699
     EDDAV:  cpu time      0.2930: real time      0.2930
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0880: real time      0.0880
    MIXING:  cpu time      0.0781: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time      2.2516: real time      2.2517

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7017237E-06  (-0.1005152E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3495748 magnetization 

 Broyden mixing:
  rms(total) = 0.12276E-02    rms(broyden)= 0.12247E-02
  rms(prec ) = 0.15290E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9339
  0.9339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.68701228
  -Hartree energ DENC   =      -371.06027337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55520211
  PAW double counting   =       669.96492823     -671.67799545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.71951881
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10888300 eV

  energy without entropy =      -19.10888300  energy(sigma->0) =      -19.10888300


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




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


    POTLOK:  cpu time      1.6011: real time      1.6015
    SETDIJ:  cpu time      0.1703: real time      0.1703
     EDDAV:  cpu time      0.3828: real time      0.3830
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0886: real time      0.0886
    MIXING:  cpu time      0.0788: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time      2.3218: real time      2.3224

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2614306E-05  (-0.4479979E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3495649 magnetization 

 Broyden mixing:
  rms(total) = 0.64252E-03    rms(broyden)= 0.64234E-03
  rms(prec ) = 0.80450E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4411
  1.1038  1.7784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.68701228
  -Hartree energ DENC   =      -371.06484895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55547448
  PAW double counting   =       670.06481516     -671.77804974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.71504562
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10888039 eV

  energy without entropy =      -19.10888039  energy(sigma->0) =      -19.10888039


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




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


    POTLOK:  cpu time      1.6073: real time      1.6074
    SETDIJ:  cpu time      0.1703: real time      0.1705
     EDDAV:  cpu time      0.3829: real time      0.3829
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1606: real time      2.1609

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1197627E-06  (-0.3928767E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3495649 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.68701228
  -Hartree energ DENC   =      -371.06583232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55556135
  PAW double counting   =       670.20687457     -671.92024306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.71401509
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10888027 eV

  energy without entropy =      -19.10888027  energy(sigma->0) =      -19.10888027


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8591       2 -43.8596       3 -43.8596       4 -72.5178
 
 
 
 E-fermi :  -5.2070     XC(G=0):  -0.6567     alpha+bet : -0.1697

 val. band max:       -5.4794048809   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6524142610   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8269906199
 Fermi energy:        -5.2069784868

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2928      2.00000
      2     -12.0426      2.00000
      3     -12.0422      2.00000
      4      -5.4794      2.00000
      5      -0.6524      0.00000
      6       0.8214      0.00000
      7       0.9222      0.00000
      8       0.9284      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.365  -4.082   0.000   0.002   0.015
 -4.082  -6.960   0.000   0.004   0.031
  0.000   0.000  -0.326  -0.000   0.000
  0.002   0.004  -0.000  -0.326   0.004
  0.015   0.031   0.000   0.004  -0.295
 total augmentation occupancy for first ion, spin component:           1
  4.100  -0.789  -0.000  -0.105  -0.727
 -0.789   0.178   0.000   0.023   0.137
 -0.000   0.000   0.018   0.000   0.000
 -0.105   0.023   0.000   0.045   0.013
 -0.727   0.137   0.000   0.013   0.130


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


    CHARGE:  cpu time      0.0905: real time      0.0905
    FORLOC:  cpu time      0.1279: real time      0.1279
    FORNL :  cpu time      0.0124: real time      0.0124
    STRESS:  cpu time      0.1837: real time      0.1837
    FORCOR:  cpu time      1.6384: real time      1.6384
    FORHAR:  cpu time      0.3902: real time      0.3908
    MIXING:  cpu time      0.0784: real time      0.0784
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      81.20965    81.21049   -38.73317     0.00000     0.00000    -0.00143
  Hartree   130.79628   130.79653   109.47543    -0.00000     0.00000    -0.00104
  E(xc)     -31.45729   -31.45732   -31.86635     0.00000    -0.00000    -0.00000
  Local    -274.35264  -274.34930  -168.79844     0.00000    -0.00000     0.00221
  n-local   -24.73506   -24.73237   -26.41144    -0.00000     0.00000    -0.00040
  augment     1.19501     1.19495     2.15179     0.00000     0.00000    -0.00002
  Kinetic   120.64467   120.64615   153.30121     0.00000    -0.00000     0.00027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.53148     3.53999    -0.65012     0.00000    -0.00000    -0.00041
  in kB       5.65806     5.67170    -1.04160     0.00000    -0.00000    -0.00065
  external pressure =        3.43 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.757E+02 -.104E-08 -.101E+02   0.877E+02 -.401E-15 0.119E+02   -.888E+01 -.447E-09 -.119E+01   0.137E-03 0.164E-09 -.520E-03
   0.379E+02 -.656E+02 -.101E+02   -.439E+02 0.760E+02 0.119E+02   0.444E+01 -.769E+01 -.119E+01   -.683E-04 0.119E-03 -.520E-03
   0.379E+02 0.656E+02 -.101E+02   -.439E+02 -.760E+02 0.119E+02   0.444E+01 0.769E+01 -.119E+01   -.683E-04 -.119E-03 -.520E-03
   -.118E-01 0.537E-09 0.215E+02   0.140E-01 -.128E-13 -.358E+02   0.190E-02 0.123E-08 0.124E+02   0.428E-06 -.107E-08 -.314E-02
 -----------------------------------------------------------------------------------------------
   0.785E-03 -.128E-08 -.886E+01   0.825E-14 0.970E-15 -.711E-14   -.117E-02 -.412E-10 0.886E+01   0.112E-05 -.300E-09 -.470E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.127344     -0.000000      0.630023
      4.53013      5.81383      5.00000        -1.565743      2.711948      0.630153
      4.53013      4.18617      5.00000        -1.565743     -2.711948      0.630152
      5.00000      5.00000      4.85699         0.004141      0.000000     -1.890328
 -----------------------------------------------------------------------------------
    total drift:                               -0.000387     -0.000000     -0.001462


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.10888027 eV

  energy  without entropy=      -19.10888027  energy(sigma->0) =      -19.10888027
 d Force =-0.3107002E-02[-0.310E-02,-0.312E-02]  d Energy =-0.3108355E-02 0.135E-05
 d Force =-0.5903335E-01[-0.587E-01,-0.593E-01]  d Ewald  =-0.5903348E-01 0.127E-06
 


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


    POTLOK:  cpu time      1.8006: real time      1.8011


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


 stress matrix after NEB project (eV)
      3.53148     -0.00000     -0.00041
      0.00000      3.53999     -0.00000
     -0.00041     -0.00000     -0.65012
  FORCES: max atom, RMS     1.890332    0.945166
  FORCE total and by dimension    1.890332    1.890328
  Stress total and by dimension    5.042378    3.539994


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


      MLFF:  cpu time      0.0169: real time      0.0175
    WAVPRE:  cpu time      0.3351: real time      0.3351
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0066: real time      0.0066
     LOOP+:  cpu time     14.0493: real time     14.0531


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




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


    POTLOK:  cpu time      1.6430: real time      1.6435
    SETDIJ:  cpu time      0.1699: real time      0.1699
     EDDAV:  cpu time      0.3925: real time      0.3925
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0845: real time      0.0845
    MIXING:  cpu time      0.0775: real time      0.0775
    --------------------------------------------
      LOOP:  cpu time      2.3674: real time      2.3680

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7842563E-03  (-0.8454992E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3496261 magnetization 

 Broyden mixing:
  rms(total) = 0.48071E-03    rms(broyden)= 0.46340E-03
  rms(prec ) = 0.61823E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.70188222
  -Hartree energ DENC   =      -371.07240932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55589059
  PAW double counting   =       670.25036463     -671.96377463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.72181162
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10809613 eV

  energy without entropy =      -19.10809613  energy(sigma->0) =      -19.10809613


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




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


    POTLOK:  cpu time      1.6038: real time      1.6039
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.3903: real time      0.3906
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0858: real time      0.0858
    MIXING:  cpu time      0.0780: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time      2.3286: real time      2.3289

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1280321E-05  (-0.3911128E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3496168 magnetization 

 Broyden mixing:
  rms(total) = 0.30556E-03    rms(broyden)= 0.30476E-03
  rms(prec ) = 0.40574E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2806
  1.2806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.70188222
  -Hartree energ DENC   =      -371.07690545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55614653
  PAW double counting   =       670.28377015     -671.99726370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.71748660
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10809485 eV

  energy without entropy =      -19.10809485  energy(sigma->0) =      -19.10809485


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




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


    POTLOK:  cpu time      1.5815: real time      1.5816
    SETDIJ:  cpu time      0.1703: real time      0.1703
     EDDAV:  cpu time      0.3819: real time      0.3825
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1338: real time      2.1344

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2099582E-06  (-0.5861744E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3496168 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.70188222
  -Hartree energ DENC   =      -371.07845587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55623764
  PAW double counting   =       670.33176124     -672.04531165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.71597023
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10809464 eV

  energy without entropy =      -19.10809464  energy(sigma->0) =      -19.10809464


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8615       2 -43.8596       3 -43.8596       4 -72.5174
 
 
 
 E-fermi :  -5.2058     XC(G=0):  -0.6540     alpha+bet : -0.1697

 val. band max:       -5.4787212380   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6507411000   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8279801381
 Fermi energy:        -5.2057789154

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2928      2.00000
      2     -12.0438      2.00000
      3     -12.0426      2.00000
      4      -5.4787      2.00000
      5      -0.6507      0.00000
      6       0.8206      0.00000
      7       0.9239      0.00000
      8       0.9301      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.365  -4.082   0.000   0.002   0.015
 -4.082  -6.960   0.000   0.004   0.031
  0.000   0.000  -0.326   0.000   0.000
  0.002   0.004   0.000  -0.326   0.004
  0.015   0.031   0.000   0.004  -0.295
 total augmentation occupancy for first ion, spin component:           1
  4.100  -0.789  -0.000  -0.105  -0.727
 -0.789   0.178   0.000   0.023   0.137
 -0.000   0.000   0.018   0.000   0.000
 -0.105   0.023   0.000   0.045   0.013
 -0.727   0.137   0.000   0.013   0.130


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


    CHARGE:  cpu time      0.0906: real time      0.0911
    FORLOC:  cpu time      0.1278: real time      0.1278
    FORNL :  cpu time      0.0124: real time      0.0124
    STRESS:  cpu time      0.1831: real time      0.1831
    FORCOR:  cpu time      1.6366: real time      1.6371
    FORHAR:  cpu time      0.3885: real time      0.3885
    MIXING:  cpu time      0.0781: real time      0.0781
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      81.24855    81.21540   -38.76211     0.00010    -0.00001     0.00023
  Hartree   130.80382   130.80115   109.47420     0.00001     0.00000    -0.00141
  E(xc)     -31.45791   -31.45802   -31.86716     0.00000     0.00000    -0.00001
  Local    -274.38495  -274.35776  -168.77799    -0.00007     0.00000     0.00215
  n-local   -24.73812   -24.73443   -26.41358    -0.00000     0.00000    -0.00051
  augment     1.19482     1.19502     2.15216    -0.00000     0.00000    -0.00004
  Kinetic   120.64301   120.64863   153.31165    -0.00001    -0.00000     0.00062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.54009     3.54086    -0.65196     0.00002    -0.00001     0.00103
  in kB       5.67185     5.67308    -1.04456     0.00004    -0.00001     0.00164
  external pressure =        3.43 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.757E+02 -.459E-04 -.101E+02   0.878E+02 0.501E-04 0.119E+02   -.889E+01 -.690E-05 -.119E+01   0.729E-04 0.448E-06 -.650E-03
   0.379E+02 -.656E+02 -.101E+02   -.439E+02 0.760E+02 0.119E+02   0.444E+01 -.769E+01 -.119E+01   -.808E-04 -.992E-05 -.682E-03
   0.379E+02 0.656E+02 -.101E+02   -.439E+02 -.760E+02 0.119E+02   0.444E+01 0.769E+01 -.119E+01   -.813E-04 0.989E-05 -.682E-03
   -.573E-02 -.363E-04 0.215E+02   0.238E-02 0.708E-04 -.357E+02   -.109E-02 0.185E-04 0.124E+02   -.113E-02 0.645E-05 -.539E-02
 -----------------------------------------------------------------------------------------------
   0.760E-02 -.405E-04 -.883E+01   0.614E-14 0.102E-14 -.711E-14   -.675E-02 0.343E-04 0.884E+01   -.122E-02 0.686E-05 -.740E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.137028     -0.000002      0.629754
      4.53013      5.81383      5.00000        -1.565757      2.712683      0.628238
      4.53013      4.18617      5.00000        -1.565787     -2.712739      0.628249
      5.00010      5.00000      4.85741        -0.005484      0.000059     -1.886241
 -----------------------------------------------------------------------------------
    total drift:                               -0.000372      0.000001     -0.000023


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.10809464 eV

  energy  without entropy=      -19.10809464  energy(sigma->0) =      -19.10809464
 d Force =-0.7845888E-03[-0.784E-03,-0.785E-03]  d Energy =-0.7856268E-03 0.104E-05
 d Force =-0.1486994E-01[-0.149E-01,-0.149E-01]  d Ewald  =-0.1486994E-01 0.180E-08
 


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


    POTLOK:  cpu time      1.7974: real time      1.7975


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


 stress matrix after NEB project (eV)
      3.54009      0.00002      0.00103
      0.00002      3.54086     -0.00001
      0.00103     -0.00001     -0.65196
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    5.049252    3.540858


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     17.9870: real time     17.9932
    4ORBIT:  cpu time      0.0001: real time      0.0153

 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):       82.065
                            User time (sec):       76.776
                          System time (sec):        5.289
                         Elapsed time (sec):       82.516
  
                   Maximum memory used (kb):      667664.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1899651
                          Major page faults:           12
                 Voluntary context switches:          800
