 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.11.14  00:17:41
 running    4 mpi-ranks, on    1 nodes
 each image running on    1 cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


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

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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.594  0.500  0.500-   4 0.97
   2  0.453  0.581  0.500-   4 0.97
   3  0.453  0.419  0.500-   4 0.97
   4  0.500  0.500  0.475-   2 0.97   3 0.97   1 0.97
 

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  0.475335254

  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  0.47533525
 
 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  4.75335254
 


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


 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         4100 (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      1.6840: real time      1.6841
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.4156: real time      0.4156
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2706: real time      2.2708

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2666325E+02  (-0.2009570E+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  =       118.79070162
  -Hartree energ DENC   =      -323.92783663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.79130995
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.91506850
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        26.66325099 eV

  energy without entropy =       26.66325099  energy(sigma->0) =       26.66325099


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




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


     EDDAV:  cpu time      0.3757: real time      0.3757
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3758: real time      0.3758

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4707700E+02  (-0.4707700E+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  =       118.79070162
  -Hartree energ DENC   =      -323.92783663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.79130995
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -142.99206898
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.41374949 eV

  energy without entropy =      -20.41374949  energy(sigma->0) =      -20.41374949


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




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


     EDDAV:  cpu time      0.2815: real time      0.2815
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2816: real time      0.2816

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2552264E+01  (-0.2552264E+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  =       118.79070162
  -Hartree energ DENC   =      -323.92783663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.79130995
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.54433303
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.96601354 eV

  energy without entropy =      -22.96601354  energy(sigma->0) =      -22.96601354


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




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


     EDDAV:  cpu time      0.4745: real time      0.4746
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4746: real time      0.4747

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2486156E-01  (-0.2486156E-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  =       118.79070162
  -Hartree energ DENC   =      -323.92783663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.79130995
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.56919459
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.99087510 eV

  energy without entropy =      -22.99087510  energy(sigma->0) =      -22.99087510


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




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


     EDDAV:  cpu time      0.3757: real time      0.3757
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0986: real time      0.0986
    MIXING:  cpu time      0.0784: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time      0.5528: real time      0.5528

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2972485E-05  (-0.2972480E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.4432832 magnetization 

 Broyden mixing:
  rms(total) = 0.99579E+00    rms(broyden)= 0.99464E+00
  rms(prec ) = 0.13609E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -323.92783663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.79130995
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.56919756
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.99087808 eV

  energy without entropy =      -22.99087808  energy(sigma->0) =      -22.99087808


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




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


    POTLOK:  cpu time      1.6414: real time      1.6414
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.2807: real time      0.2807
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0855: real time      0.0855
    MIXING:  cpu time      0.0790: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time      2.2582: real time      2.2584

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3301567E+01  (-0.1301985E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3502004 magnetization 

 Broyden mixing:
  rms(total) = 0.44995E+00    rms(broyden)= 0.44975E+00
  rms(prec ) = 0.53312E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0288
  1.0288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -350.10752927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.30557827
  PAW double counting   =       356.67138245     -358.19210038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.29910588
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.68931119 eV

  energy without entropy =      -19.68931119  energy(sigma->0) =      -19.68931119


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




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


    POTLOK:  cpu time      1.6382: real time      1.6383
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.3762: real time      0.3764
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0847: real time      0.0847
    MIXING:  cpu time      0.0795: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time      2.3499: real time      2.3502

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2515624E+00  (-0.5161009E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3366419 magnetization 

 Broyden mixing:
  rms(total) = 0.29275E+00    rms(broyden)= 0.29271E+00
  rms(prec ) = 0.33396E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8600
  1.1710  2.5491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -357.91287737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79860950
  PAW double counting   =       477.58668611     -479.19035882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65227187
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43774884 eV

  energy without entropy =      -19.43774884  energy(sigma->0) =      -19.43774884


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




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


    POTLOK:  cpu time      1.6375: real time      1.6377
    SETDIJ:  cpu time      0.1720: real time      0.1720
     EDDAV:  cpu time      0.2821: real time      0.2821
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0857: real time      0.0857
    MIXING:  cpu time      0.0796: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time      2.2569: real time      2.2571

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1286827E+00  (-0.1541066E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3365828 magnetization 

 Broyden mixing:
  rms(total) = 0.52879E-01    rms(broyden)= 0.52870E-01
  rms(prec ) = 0.70402E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4276
  2.3563  1.1499  0.7767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -364.68022677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.29435961
  PAW double counting   =       669.73832064     -671.40660264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -103.18738065
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30906619 eV

  energy without entropy =      -19.30906619  energy(sigma->0) =      -19.30906619


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




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


    POTLOK:  cpu time      1.6381: real time      1.6381
    SETDIJ:  cpu time      0.1720: real time      0.1720
     EDDAV:  cpu time      0.4753: real time      0.4753
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0854
    MIXING:  cpu time      0.0805: real time      0.0805
    --------------------------------------------
      LOOP:  cpu time      2.4512: real time      2.4516

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2083753E-03  (-0.9413440E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3343018 magnetization 

 Broyden mixing:
  rms(total) = 0.28841E-01    rms(broyden)= 0.28825E-01
  rms(prec ) = 0.47308E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5870
  2.0653  2.0653  1.1087  1.1087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -365.07345787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.30043655
  PAW double counting   =       656.01609017     -657.68378760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.80101944
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30927456 eV

  energy without entropy =      -19.30927456  energy(sigma->0) =      -19.30927456


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




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


    POTLOK:  cpu time      1.6414: real time      1.6414
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.2841: real time      0.2847
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0838: real time      0.0838
    MIXING:  cpu time      0.0808: real time      0.0808
    --------------------------------------------
      LOOP:  cpu time      2.2619: real time      2.2626

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2738868E-02  (-0.4156861E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3345362 magnetization 

 Broyden mixing:
  rms(total) = 0.12717E-01    rms(broyden)= 0.12716E-01
  rms(prec ) = 0.22613E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7398
  3.2194  2.4048  1.1609  0.9570  0.9570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -366.11986360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.31959424
  PAW double counting   =       632.86421897     -634.52022877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.78819788
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31201343 eV

  energy without entropy =      -19.31201343  energy(sigma->0) =      -19.31201343


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




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


    POTLOK:  cpu time      1.6449: real time      1.6453
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.2877: real time      0.2877
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0879: real time      0.0879
    MIXING:  cpu time      0.0815: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time      2.2739: real time      2.2742

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8023760E-03  (-0.4194857E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3331877 magnetization 

 Broyden mixing:
  rms(total) = 0.95794E-02    rms(broyden)= 0.95727E-02
  rms(prec ) = 0.15141E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8800
  3.8266  2.5541  1.7128  1.1924  0.9970  0.9970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -366.99111802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.36013375
  PAW double counting   =       635.53307429     -637.19263833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.95473112
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31281581 eV

  energy without entropy =      -19.31281581  energy(sigma->0) =      -19.31281581


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




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


    POTLOK:  cpu time      1.6432: real time      1.6433
    SETDIJ:  cpu time      0.1719: real time      0.1719
     EDDAV:  cpu time      0.2870: real time      0.2870
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0885: real time      0.0885
    MIXING:  cpu time      0.0817: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time      2.2724: real time      2.2724

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7731372E-02  (-0.2310758E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332607 magnetization 

 Broyden mixing:
  rms(total) = 0.35407E-02    rms(broyden)= 0.35394E-02
  rms(prec ) = 0.61430E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9933
  4.4388  3.0487  2.3830  1.1579  0.9854  0.9854  0.9538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.21361729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35526830
  PAW double counting   =       637.61083899     -639.27122475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73427604
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32054718 eV

  energy without entropy =      -19.32054718  energy(sigma->0) =      -19.32054718


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




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


    POTLOK:  cpu time      1.6422: real time      1.6429
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.4779: real time      0.4782
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0886: real time      0.0886
    MIXING:  cpu time      0.0829: real time      0.0829
    --------------------------------------------
      LOOP:  cpu time      2.4633: real time      2.4644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2473424E-02  (-0.4828964E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332511 magnetization 

 Broyden mixing:
  rms(total) = 0.45290E-02    rms(broyden)= 0.45278E-02
  rms(prec ) = 0.56356E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2031
  5.2636  2.9600  2.9600  2.3548  1.1986  0.9996  0.9996  0.8889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.20766793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35355202
  PAW double counting   =       641.17758471     -642.83888930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.74006373
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32302060 eV

  energy without entropy =      -19.32302060  energy(sigma->0) =      -19.32302060


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




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


    POTLOK:  cpu time      1.6485: real time      1.6487
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.2886: real time      0.2886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0875: real time      0.0875
    MIXING:  cpu time      0.0833: real time      0.0833
    --------------------------------------------
      LOOP:  cpu time      2.2792: real time      2.2795

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2179271E-02  (-0.4472619E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3333274 magnetization 

 Broyden mixing:
  rms(total) = 0.19803E-02    rms(broyden)= 0.19802E-02
  rms(prec ) = 0.24634E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2165
  6.3168  3.7577  2.4709  2.0766  1.3122  1.0008  1.0008  0.9154  1.0975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.14942679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34624457
  PAW double counting   =       638.57597594     -640.23565724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79479997
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32519987 eV

  energy without entropy =      -19.32519987  energy(sigma->0) =      -19.32519987


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




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


    POTLOK:  cpu time      1.6410: real time      1.6410
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.3833: real time      0.3833
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0865: real time      0.0865
    MIXING:  cpu time      0.0845: real time      0.0845
    --------------------------------------------
      LOOP:  cpu time      2.3668: real time      2.3669

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1117905E-03  (-0.3523849E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332378 magnetization 

 Broyden mixing:
  rms(total) = 0.60782E-03    rms(broyden)= 0.60722E-03
  rms(prec ) = 0.11289E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3532
  7.1742  4.0799  3.0189  2.3685  1.4251  1.4251  1.1619  0.9991  0.9991  0.8798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.16039200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34695884
  PAW double counting   =       639.27372826     -640.93400752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.78406286
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32531166 eV

  energy without entropy =      -19.32531166  energy(sigma->0) =      -19.32531166


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




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


    POTLOK:  cpu time      1.6550: real time      1.6551
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.3742: real time      0.3745
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0840: real time      0.0840
    MIXING:  cpu time      0.0850: real time      0.0850
    --------------------------------------------
      LOOP:  cpu time      2.3700: real time      2.3704

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2998020E-03  (-0.2499423E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332744 magnetization 

 Broyden mixing:
  rms(total) = 0.76332E-03    rms(broyden)= 0.76331E-03
  rms(prec ) = 0.88730E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4238
  7.8354  4.4221  3.1596  2.7041  2.3029  1.1764  0.8742  1.0045  1.0045  1.0890
  1.0890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.14342371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34569708
  PAW double counting   =       638.68276629     -640.34282677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.80028797
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32561147 eV

  energy without entropy =      -19.32561147  energy(sigma->0) =      -19.32561147


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




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


    POTLOK:  cpu time      1.6433: real time      1.6437
    SETDIJ:  cpu time      0.1719: real time      0.1719
     EDDAV:  cpu time      0.2796: real time      0.2796
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0838: real time      0.0838
    MIXING:  cpu time      0.0861: real time      0.0861
    --------------------------------------------
      LOOP:  cpu time      2.2648: real time      2.2652

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7217751E-04  (-0.7309228E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332232 magnetization 

 Broyden mixing:
  rms(total) = 0.39292E-03    rms(broyden)= 0.39272E-03
  rms(prec ) = 0.46577E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5121
  8.4108  4.9113  3.3456  2.5892  2.2601  2.2601  1.2479  1.2479  1.0050  1.0050
  0.9877  0.8747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15732012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34650755
  PAW double counting   =       638.88410514     -640.54444540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.78699443
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32568364 eV

  energy without entropy =      -19.32568364  energy(sigma->0) =      -19.32568364


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




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


    POTLOK:  cpu time      1.6407: real time      1.6407
    SETDIJ:  cpu time      0.1719: real time      0.1719
     EDDAV:  cpu time      0.3739: real time      0.3739
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0868: real time      0.0868
    --------------------------------------------
      LOOP:  cpu time      2.3524: real time      2.3524

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1838457E-04  (-0.1904746E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332441 magnetization 

 Broyden mixing:
  rms(total) = 0.82419E-04    rms(broyden)= 0.82380E-04
  rms(prec ) = 0.11891E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4005
  8.4642  5.1126  3.4504  2.4385  2.4385  1.8978  1.2436  1.2436  1.1092  1.0037
  1.0037  0.8786  0.9227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15001777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34614696
  PAW double counting   =       638.99616318     -640.65642019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79403783
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32570203 eV

  energy without entropy =      -19.32570203  energy(sigma->0) =      -19.32570203


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




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


    POTLOK:  cpu time      1.6230: real time      1.6230
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.3748: real time      0.3754
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0819: real time      0.0819
    MIXING:  cpu time      0.0873: real time      0.0873
    --------------------------------------------
      LOOP:  cpu time      2.3385: real time      2.3391

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2839092E-05  (-0.1230899E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332455 magnetization 

 Broyden mixing:
  rms(total) = 0.92882E-04    rms(broyden)= 0.92867E-04
  rms(prec ) = 0.10995E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5043
  8.6002  5.3847  3.8930  2.8355  2.8355  2.4046  1.5337  1.5337  1.2086  1.0034
  1.0034  0.8806  0.9718  0.9718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15221574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34630423
  PAW double counting   =       639.06237574     -640.72266548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79196724
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32570487 eV

  energy without entropy =      -19.32570487  energy(sigma->0) =      -19.32570487


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




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


    POTLOK:  cpu time      1.6457: real time      1.6459
    SETDIJ:  cpu time      0.1722: real time      0.1722
     EDDAV:  cpu time      0.2779: real time      0.2779
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0818: real time      0.0818
    MIXING:  cpu time      0.0883: real time      0.0883
    --------------------------------------------
      LOOP:  cpu time      2.2660: real time      2.2662

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3533282E-05  (-0.2705650E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332445 magnetization 

 Broyden mixing:
  rms(total) = 0.38261E-04    rms(broyden)= 0.38259E-04
  rms(prec ) = 0.46740E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4105
  8.6632  5.5145  3.9977  3.0758  2.4359  2.2710  1.5712  1.5712  1.2290  1.0042
  1.0042  1.0722  0.8781  0.9347  0.9347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15150870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34622528
  PAW double counting   =       639.00053656     -640.66081233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79261283
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32570840 eV

  energy without entropy =      -19.32570840  energy(sigma->0) =      -19.32570840


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




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


    POTLOK:  cpu time      1.6456: real time      1.6461
    SETDIJ:  cpu time      0.1722: real time      0.1722
     EDDAV:  cpu time      0.4645: real time      0.4646
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2824: real time      2.2830

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4665370E-06  (-0.1238156E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332445 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15157208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34625052
  PAW double counting   =       639.02844370     -640.68873271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79256191
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32570887 eV

  energy without entropy =      -19.32570887  energy(sigma->0) =      -19.32570887


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.5918       2 -43.5922       3 -43.5922       4 -72.5686
 
 
 
 E-fermi :  -5.3616     XC(G=0):  -0.6471     alpha+bet : -0.1697

 val. band max:       -5.6633939134   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6949149834   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9684789300
 Fermi energy:        -5.3616048713

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2478      2.00000
      2     -11.7427      2.00000
      3     -11.7424      2.00000
      4      -5.6634      2.00000
      5      -0.6949      0.00000
      6       0.8082      0.00000
      7       0.9144      0.00000
      8       0.9222      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
 -2.363  -4.078   0.000   0.003   0.014
 -4.078  -6.951   0.000   0.007   0.029
  0.000   0.000  -0.327  -0.000   0.000
  0.003   0.007  -0.000  -0.327   0.007
  0.014   0.029   0.000   0.007  -0.299
 total augmentation occupancy for first ion, spin component:           1
  4.049  -0.793  -0.000  -0.167  -0.668
 -0.793   0.182   0.000   0.036   0.129
 -0.000   0.000   0.017   0.000   0.000
 -0.167   0.036   0.000   0.042   0.020
 -0.668   0.129   0.000   0.020   0.112


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


    CHARGE:  cpu time      0.0881: real time      0.0881
    FORLOC:  cpu time      0.1279: real time      0.1279
    FORNL :  cpu time      0.0135: real time      0.0135
    STRESS:  cpu time      0.1874: real time      0.1874
    FORCOR:  cpu time      1.6550: real time      1.6555
    FORHAR:  cpu time      0.4013: real time      0.4013
    MIXING:  cpu time      0.0887: real time      0.0887
    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      74.15080    74.15164   -29.51177    -0.00000     0.00000    -0.00247
  Hartree   128.68700   128.68739   109.77695     0.00000     0.00000    -0.00175
  E(xc)     -31.25355   -31.25356   -31.61045     0.00000    -0.00000     0.00000
  Local    -267.60867  -267.60600  -175.35221    -0.00000     0.00000     0.00385
  n-local   -23.83688   -23.83447   -25.65072    -0.00000     0.00000    -0.00040
  augment     1.20291     1.20286     2.02219     0.00000    -0.00000    -0.00001
  Kinetic   120.42796   120.42876   149.70662     0.00000    -0.00000     0.00030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.00044     2.00748    -0.38853     0.00000     0.00000    -0.00047
  in kB       3.20505     3.21633    -0.62250     0.00000     0.00000    -0.00075
  external pressure =        1.93 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
 -----------------------------------------------------------------------------------------------
   -.726E+02 0.123E-06 -.167E+02   0.827E+02 -.401E-15 0.193E+02   -.815E+01 0.226E-07 -.191E+01   0.947E-05 -.104E-06 0.370E-04
   0.363E+02 -.628E+02 -.167E+02   -.414E+02 0.716E+02 0.193E+02   0.407E+01 -.705E+01 -.191E+01   -.538E-05 0.754E-05 0.367E-04
   0.363E+02 0.628E+02 -.167E+02   -.414E+02 -.716E+02 0.193E+02   0.407E+01 0.705E+01 -.191E+01   -.526E-05 -.755E-05 0.367E-04
   -.120E-01 0.105E-05 0.353E+02   0.140E-01 -.257E-13 -.579E+02   0.169E-02 0.462E-06 0.205E+02   -.124E-04 -.131E-05 0.501E-03
 -----------------------------------------------------------------------------------------------
   0.697E-03 0.117E-05 -.148E+02   0.193E-13 0.232E-14 0.000E+00   -.108E-02 0.460E-06 0.148E+02   -.135E-04 -.142E-05 0.611E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         2.016128     -0.000000      0.692645
      4.53013      5.81383      5.00000        -1.009907      1.749116      0.692989
      4.53013      4.18617      5.00000        -1.009907     -1.749116      0.692989
      5.00000      5.00000      4.75335         0.003687      0.000000     -2.078623
 -----------------------------------------------------------------------------------
    total drift:                               -0.000396      0.000000     -0.000232


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32570887 eV

  energy  without entropy=      -19.32570887  energy(sigma->0) =      -19.32570887
 


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


    POTLOK:  cpu time      1.8426: real time      1.8426


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


 stress matrix after NEB project (eV)
      2.00044      0.00000     -0.00047
      0.00000      2.00748      0.00000
     -0.00047      0.00000     -0.38853
  FORCES: max atom, RMS     2.078626    1.039313
  FORCE total and by dimension    2.078626    2.078623
  Stress total and by dimension    2.860535    2.007476


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


      MLFF:  cpu time      0.0029: real time      0.0036
    WAVPRE:  cpu time      0.3372: real time      0.3372
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0070: real time      0.0070
     LOOP+:  cpu time     48.0594: real time     48.0676


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




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


    POTLOK:  cpu time      1.6596: real time      1.6596
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.2822: real time      0.2831
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0862: real time      0.0862
    MIXING:  cpu time      0.0783: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time      2.2777: real time      2.2786

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2776428E-02  (-0.8105203E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3335465 magnetization 

 Broyden mixing:
  rms(total) = 0.16527E-02    rms(broyden)= 0.16073E-02
  rms(prec ) = 0.19807E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.86779914
  -Hartree energ DENC   =      -367.18231264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34773300
  PAW double counting   =       639.01722130     -640.67750137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.83763339
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32293197 eV

  energy without entropy =      -19.32293197  energy(sigma->0) =      -19.32293197


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




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


    POTLOK:  cpu time      1.6507: real time      1.6507
    SETDIJ:  cpu time      0.1712: real time      0.1716
     EDDAV:  cpu time      0.3830: real time      0.3830
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0871: real time      0.0871
    MIXING:  cpu time      0.0788: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time      2.3709: real time      2.3713

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1042579E-05  (-0.7877736E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3335061 magnetization 

 Broyden mixing:
  rms(total) = 0.10208E-02    rms(broyden)= 0.10183E-02
  rms(prec ) = 0.12486E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9724
  0.9724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.86779914
  -Hartree energ DENC   =      -367.20503020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34903435
  PAW double counting   =       639.11623229     -640.77690367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.81582483
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32293093 eV

  energy without entropy =      -19.32293093  energy(sigma->0) =      -19.32293093


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




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


    POTLOK:  cpu time      1.6546: real time      1.6552
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.3801: real time      0.3801
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0855: real time      0.0855
    MIXING:  cpu time      0.0791: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time      2.3707: real time      2.3713

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1513427E-05  (-0.2956211E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3335020 magnetization 

 Broyden mixing:
  rms(total) = 0.57312E-03    rms(broyden)= 0.57299E-03
  rms(prec ) = 0.68180E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4841
  1.0949  1.8733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.86779914
  -Hartree energ DENC   =      -367.20963968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34932404
  PAW double counting   =       639.25040510     -640.91126820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.81131181
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32292942 eV

  energy without entropy =      -19.32292942  energy(sigma->0) =      -19.32292942


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




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


    POTLOK:  cpu time      1.6540: real time      1.6542
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.3771: real time      0.3774
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2028: real time      2.2033

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9878458E-06  (-0.2365211E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3335020 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.86779914
  -Hartree energ DENC   =      -367.21260611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34953331
  PAW double counting   =       639.43524399     -641.09629786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.80836488
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32293040 eV

  energy without entropy =      -19.32293040  energy(sigma->0) =      -19.32293040


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.5962       2 -43.5965       3 -43.5965       4 -72.5678
 
 
 
 E-fermi :  -5.3625     XC(G=0):  -0.6571     alpha+bet : -0.1697

 val. band max:       -5.6604810830   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6940702870   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9664107960
 Fermi energy:        -5.3624814864

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2488      2.00000
      2     -11.7476      2.00000
      3     -11.7473      2.00000
      4      -5.6605      2.00000
      5      -0.6941      0.00000
      6       0.7826      0.00000
      7       0.9137      0.00000
      8       0.9214      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
 -2.363  -4.078   0.000   0.003   0.014
 -4.078  -6.951   0.000   0.007   0.029
  0.000   0.000  -0.327   0.000   0.000
  0.003   0.007   0.000  -0.327   0.007
  0.014   0.029   0.000   0.007  -0.299
 total augmentation occupancy for first ion, spin component:           1
  4.049  -0.793  -0.000  -0.166  -0.669
 -0.793   0.182   0.000   0.036   0.129
 -0.000   0.000   0.017   0.000   0.000
 -0.166   0.036   0.000   0.042   0.020
 -0.669   0.129   0.000   0.020   0.112


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


    CHARGE:  cpu time      0.0885: real time      0.0886
    FORLOC:  cpu time      0.1278: real time      0.1278
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1872: real time      0.1876
    FORCOR:  cpu time      1.6406: real time      1.6406
    FORHAR:  cpu time      0.3946: real time      0.3946
    MIXING:  cpu time      0.0796: real time      0.0796
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      74.25959    74.26043   -29.65225    -0.00000     0.00000    -0.00245
  Hartree   128.72039   128.72079   109.77206    -0.00000     0.00000    -0.00174
  E(xc)     -31.25674   -31.25675   -31.61447    -0.00000    -0.00000     0.00000
  Local    -267.71466  -267.71198  -175.25112     0.00000    -0.00000     0.00383
  n-local   -23.85104   -23.84863   -25.66294    -0.00000    -0.00000    -0.00040
  augment     1.20286     1.20280     2.02418     0.00000     0.00000    -0.00001
  Kinetic   120.43104   120.43185   149.76396     0.00000     0.00000     0.00030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.02230     2.02936    -0.38972     0.00000    -0.00000    -0.00047
  in kB       3.24009     3.25140    -0.62440     0.00000    -0.00000    -0.00075
  external pressure =        1.96 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
 -----------------------------------------------------------------------------------------------
   -.726E+02 0.207E-08 -.166E+02   0.828E+02 -.401E-15 0.192E+02   -.816E+01 0.897E-09 -.190E+01   -.284E-04 -.213E-08 -.362E-03
   0.363E+02 -.629E+02 -.166E+02   -.414E+02 0.717E+02 0.192E+02   0.408E+01 -.706E+01 -.190E+01   0.133E-04 -.239E-04 -.362E-03
   0.363E+02 0.629E+02 -.166E+02   -.414E+02 -.717E+02 0.192E+02   0.408E+01 0.706E+01 -.190E+01   0.133E-04 0.239E-04 -.362E-03
   -.120E-01 -.125E-09 0.351E+02   0.140E-01 -.129E-13 -.576E+02   0.168E-02 0.298E-07 0.204E+02   -.471E-05 -.160E-07 -.203E-02
 -----------------------------------------------------------------------------------------------
   0.701E-03 0.388E-09 -.147E+02   -.314E-14 0.958E-15 0.000E+00   -.110E-02 0.285E-07 0.147E+02   -.651E-05 -.196E-07 -.311E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         2.032309     -0.000000      0.694631
      4.53013      5.81383      5.00000        -1.018000      1.763137      0.694970
      4.53013      4.18617      5.00000        -1.018000     -1.763137      0.694970
      5.00000      5.00000      4.75469         0.003690      0.000000     -2.084571
 -----------------------------------------------------------------------------------
    total drift:                               -0.000401      0.000000     -0.000634


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32293040 eV

  energy  without entropy=      -19.32293040  energy(sigma->0) =      -19.32293040
 d Force =-0.2778947E-02[-0.278E-02,-0.277E-02]  d Energy =-0.2778462E-02-0.485E-06
 d Force =-0.7709742E-01[-0.769E-01,-0.773E-01]  d Ewald  =-0.7709752E-01 0.979E-07
 


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


    POTLOK:  cpu time      1.8146: real time      1.8146


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


 stress matrix after NEB project (eV)
      2.02230      0.00000     -0.00047
      0.00000      2.02936     -0.00000
     -0.00047     -0.00000     -0.38972
  FORCES: max atom, RMS     2.084574    1.042287
  FORCE total and by dimension    2.084574    2.084571
  Stress total and by dimension    2.891351    2.029364


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


      MLFF:  cpu time      0.0175: real time      0.0181
    WAVPRE:  cpu time      0.3332: real time      0.3334
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0069: real time      0.0069
     LOOP+:  cpu time     16.4018: real time     16.4066


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




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


    POTLOK:  cpu time      1.6591: real time      1.6591
    SETDIJ:  cpu time      0.1709: real time      0.1711
     EDDAV:  cpu time      0.2863: real time      0.2863
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0869: real time      0.0869
    MIXING:  cpu time      0.0782: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time      2.2816: real time      2.2818

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2349934E-02  (-0.5770760E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3337617 magnetization 

 Broyden mixing:
  rms(total) = 0.13984E-02    rms(broyden)= 0.13602E-02
  rms(prec ) = 0.16847E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.93261510
  -Hartree energ DENC   =      -367.23833598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35076963
  PAW double counting   =       639.49595850     -641.15705917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.84628955
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32057948 eV

  energy without entropy =      -19.32057948  energy(sigma->0) =      -19.32057948


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




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


    POTLOK:  cpu time      1.6540: real time      1.6543
    SETDIJ:  cpu time      0.1714: real time      0.1715
     EDDAV:  cpu time      0.4722: real time      0.4722
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0791: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time      2.4546: real time      2.4550

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1919703E-05  (-0.5335467E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3337216 magnetization 

 Broyden mixing:
  rms(total) = 0.85051E-03    rms(broyden)= 0.84839E-03
  rms(prec ) = 0.10532E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9989
  0.9989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.93261510
  -Hartree energ DENC   =      -367.25788301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35188683
  PAW double counting   =       639.58985084     -641.25129042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.82751889
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32057756 eV

  energy without entropy =      -19.32057756  energy(sigma->0) =      -19.32057756


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




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


    POTLOK:  cpu time      1.6057: real time      1.6058
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.3744: real time      0.3750
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.3100: real time      2.3106

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1351697E-05  (-0.2083188E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3337162 magnetization 

 Broyden mixing:
  rms(total) = 0.46609E-03    rms(broyden)= 0.46596E-03
  rms(prec ) = 0.56932E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5343
  1.0660  2.0026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.93261510
  -Hartree energ DENC   =      -367.26202476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35214610
  PAW double counting   =       639.70929674     -641.37089933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.82347205
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32057621 eV

  energy without entropy =      -19.32057621  energy(sigma->0) =      -19.32057621


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




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


    POTLOK:  cpu time      1.6062: real time      1.6062
    SETDIJ:  cpu time      0.1711: real time      0.1716
     EDDAV:  cpu time      0.3748: real time      0.3748
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1521: real time      2.1527

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3050929E-06  (-0.1729856E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3337162 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.93261510
  -Hartree energ DENC   =      -367.26501165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35234618
  PAW double counting   =       639.86284016     -641.52460127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.82052703
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32057652 eV

  energy without entropy =      -19.32057652  energy(sigma->0) =      -19.32057652


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.5997       2 -43.5998       3 -43.5998       4 -72.5670
 
 
 
 E-fermi :  -5.3617     XC(G=0):  -0.6567     alpha+bet : -0.1697

 val. band max:       -5.6579733619   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6921354157   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9658379463
 Fermi energy:        -5.3617119865

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2496      2.00000
      2     -11.7514      2.00000
      3     -11.7513      2.00000
      4      -5.6580      2.00000
      5      -0.6921      0.00000
      6       0.7750      0.00000
      7       0.9151      0.00000
      8       0.9228      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
 -2.363  -4.078   0.000   0.003   0.014
 -4.078  -6.951   0.000   0.007   0.029
  0.000   0.000  -0.327   0.000   0.000
  0.003   0.007   0.000  -0.327   0.007
  0.014   0.029   0.000   0.007  -0.299
 total augmentation occupancy for first ion, spin component:           1
  4.050  -0.793  -0.000  -0.165  -0.669
 -0.793   0.182   0.000   0.036   0.129
 -0.000   0.000   0.017   0.000   0.000
 -0.165   0.036   0.000   0.042   0.020
 -0.669   0.129   0.000   0.020   0.112


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


    CHARGE:  cpu time      0.0873: real time      0.0873
    FORLOC:  cpu time      0.1277: real time      0.1277
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1870: real time      0.1870
    FORCOR:  cpu time      1.6380: real time      1.6380
    FORHAR:  cpu time      0.3917: real time      0.3921
    MIXING:  cpu time      0.0788: real time      0.0788
    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      74.35342    74.34962   -29.77047     0.00008    -0.00001    -0.00209
  Hartree   128.74881   128.74880   109.76839     0.00001     0.00000    -0.00182
  E(xc)     -31.25947   -31.25949   -31.61790     0.00000     0.00000     0.00000
  Local    -267.80539  -267.79938  -175.16668    -0.00006    -0.00000     0.00381
  n-local   -23.86310   -23.86054   -25.67320    -0.00000     0.00000    -0.00043
  augment     1.20280     1.20277     2.02582    -0.00000     0.00000    -0.00001
  Kinetic   120.43369   120.43508   149.81201    -0.00001    -0.00000     0.00037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.04163     2.04772    -0.39117     0.00002    -0.00001    -0.00017
  in kB       3.27105     3.28082    -0.62672     0.00003    -0.00002    -0.00027
  external pressure =        1.98 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
 -----------------------------------------------------------------------------------------------
   -.727E+02 -.393E-04 -.165E+02   0.829E+02 0.427E-04 0.191E+02   -.817E+01 -.564E-05 -.189E+01   -.202E-04 -.100E-06 -.318E-03
   0.363E+02 -.629E+02 -.165E+02   -.414E+02 0.718E+02 0.191E+02   0.408E+01 -.707E+01 -.189E+01   0.109E-04 -.144E-04 -.317E-03
   0.363E+02 0.629E+02 -.165E+02   -.414E+02 -.718E+02 0.191E+02   0.408E+01 0.707E+01 -.189E+01   0.110E-04 0.144E-04 -.317E-03
   -.114E-01 -.229E-04 0.350E+02   0.125E-01 0.526E-04 -.574E+02   0.120E-02 0.173E-04 0.204E+02   0.319E-04 -.103E-05 -.132E-02
 -----------------------------------------------------------------------------------------------
   0.147E-02 -.284E-04 -.147E+02   -.699E-15 -.380E-14 0.000E+00   -.191E-02 0.298E-04 0.147E+02   0.336E-04 -.115E-05 -.227E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         2.046654     -0.000002      0.696534
      4.53013      5.81383      5.00000        -1.024533      1.774565      0.696504
      4.53013      4.18617      5.00000        -1.024555     -1.774609      0.696519
      5.00001      5.00000      4.75581         0.002434      0.000046     -2.089557
 -----------------------------------------------------------------------------------
    total drift:                               -0.000410      0.000000     -0.000750


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32057652 eV

  energy  without entropy=      -19.32057652  energy(sigma->0) =      -19.32057652
 d Force =-0.2351873E-02[-0.235E-02,-0.235E-02]  d Energy =-0.2353888E-02 0.201E-05
 d Force =-0.6481590E-01[-0.647E-01,-0.649E-01]  d Ewald  =-0.6481596E-01 0.587E-07
 


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


    POTLOK:  cpu time      1.8195: real time      1.8197


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


 stress matrix after NEB project (eV)
      2.04163      0.00002     -0.00017
      0.00002      2.04772     -0.00001
     -0.00017     -0.00001     -0.39117
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    2.917948    2.047724


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     15.8884: real time     15.8971
    4ORBIT:  cpu time      0.0000: real time      0.0000

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

   base                                    :      30000. kBytes
   nonl-proj                               :       3463. kBytes
   fftplans                                :      94700. kBytes
   grid                                    :     169030. kBytes
   one-center                              :         12. kBytes
   wavefun                                 :       2311. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       82.148
                            User time (sec):       76.821
                          System time (sec):        5.327
                         Elapsed time (sec):       82.524
  
                   Maximum memory used (kb):      663072.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1899697
                          Major page faults:            4
                 Voluntary context switches:          803
