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


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


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

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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.594  0.500  0.500-   4 0.94
   2  0.453  0.581  0.500-   4 0.94
   3  0.453  0.419  0.500-   4 0.94
   4  0.500  0.500  0.494-   2 0.94   3 0.94   1 0.94
 

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  0.493794428

  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  0.49379443
 
 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  4.93794428
 


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


 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         4056 (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      1.6715: real time      1.6715
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.4274: real time      0.4274
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2700: real time      2.2701

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2819174E+02  (-0.2037054E+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  =       125.79648701
  -Hartree energ DENC   =      -326.80332623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.93580863
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.66137393
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        28.19174004 eV

  energy without entropy =       28.19174004  energy(sigma->0) =       28.19174004


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




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


     EDDAV:  cpu time      0.3913: real time      0.3913
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3914: real time      0.3914

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4865922E+02  (-0.4865922E+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  =       125.79648701
  -Hartree energ DENC   =      -326.80332623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.93580863
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.32059469
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.46748072 eV

  energy without entropy =      -20.46748072  energy(sigma->0) =      -20.46748072


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




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


     EDDAV:  cpu time      0.2909: real time      0.2910
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2910: real time      0.2911

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2602949E+01  (-0.2602949E+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  =       125.79648701
  -Hartree energ DENC   =      -326.80332623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.93580863
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.92354390
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.07042993 eV

  energy without entropy =      -23.07042993  energy(sigma->0) =      -23.07042993


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




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


     EDDAV:  cpu time      0.4919: real time      0.4919
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4920: real time      0.4920

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2340364E-01  (-0.2340364E-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  =       125.79648701
  -Hartree energ DENC   =      -326.80332623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.93580863
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.94694754
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.09383357 eV

  energy without entropy =      -23.09383357  energy(sigma->0) =      -23.09383357


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




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


     EDDAV:  cpu time      0.3888: real time      0.3888
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0952: real time      0.0953
    MIXING:  cpu time      0.0783: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time      0.5624: real time      0.5624

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3161774E-05  (-0.3161773E-05)
 number of electron       7.9999998 magnetization 
 augmentation part        0.4733790 magnetization 

 Broyden mixing:
  rms(total) = 0.10547E+01    rms(broyden)= 0.10535E+01
  rms(prec ) = 0.14334E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -326.80332623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.93580863
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.94695070
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.09383674 eV

  energy without entropy =      -23.09383674  energy(sigma->0) =      -23.09383674


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




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


    POTLOK:  cpu time      1.6232: real time      1.6233
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.2935: real time      0.2938
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0885: real time      0.0885
    MIXING:  cpu time      0.0787: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time      2.2554: real time      2.2557

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3715374E+01  (-0.1388342E+01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3775918 magnetization 

 Broyden mixing:
  rms(total) = 0.47210E+00    rms(broyden)= 0.47189E+00
  rms(prec ) = 0.55937E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0442
  1.0442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -354.58317015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.54084201
  PAW double counting   =       365.84853814     -367.40690698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.71601455
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.37846251 eV

  energy without entropy =      -19.37846251  energy(sigma->0) =      -19.37846251


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




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


    POTLOK:  cpu time      1.6150: real time      1.6153
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.2935: real time      0.2935
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0873: real time      0.0873
    MIXING:  cpu time      0.0793: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time      2.2461: real time      2.2465

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2800881E+00  (-0.7860008E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3601331 magnetization 

 Broyden mixing:
  rms(total) = 0.30352E+00    rms(broyden)= 0.30347E+00
  rms(prec ) = 0.34244E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8310
  1.2098  2.4522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -363.51549565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.09848026
  PAW double counting   =       502.99952510     -504.66561367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.95351947
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.09837443 eV

  energy without entropy =      -19.09837443  energy(sigma->0) =      -19.09837443


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




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


    POTLOK:  cpu time      1.6109: real time      1.6112
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.2930: real time      0.2930
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0881: real time      0.0881
    MIXING:  cpu time      0.0794: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time      2.2432: real time      2.2434

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1214402E+00  (-0.1345677E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3609484 magnetization 

 Broyden mixing:
  rms(total) = 0.43056E-01    rms(broyden)= 0.43035E-01
  rms(prec ) = 0.64513E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4465
  2.3392  1.1636  0.8368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -369.69928098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55173359
  PAW double counting   =       704.56658343     -706.30647928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.02773997
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.97693419 eV

  energy without entropy =      -18.97693419  energy(sigma->0) =      -18.97693419


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




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


    POTLOK:  cpu time      1.6167: real time      1.6175
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.4906: real time      0.4912
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0878: real time      0.0878
    MIXING:  cpu time      0.0803: real time      0.0803
    --------------------------------------------
      LOOP:  cpu time      2.4473: real time      2.4486

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2011307E-02  (-0.1717829E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3576344 magnetization 

 Broyden mixing:
  rms(total) = 0.24431E-01    rms(broyden)= 0.24398E-01
  rms(prec ) = 0.43085E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5037
  1.9187  1.9187  1.0888  1.0888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -370.59580902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59148793
  PAW double counting   =       698.42967438     -700.17381758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -104.16470760
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.97492288 eV

  energy without entropy =      -18.97492288  energy(sigma->0) =      -18.97492288


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




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


    POTLOK:  cpu time      1.6181: real time      1.6182
    SETDIJ:  cpu time      0.1717: real time      0.1723
     EDDAV:  cpu time      0.2919: real time      0.2919
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0874: real time      0.0874
    MIXING:  cpu time      0.0808: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time      2.2500: real time      2.2507

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2556522E-02  (-0.3788483E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3583503 magnetization 

 Broyden mixing:
  rms(total) = 0.13994E-01    rms(broyden)= 0.13993E-01
  rms(prec ) = 0.24094E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7279
  3.1541  2.3935  1.1887  0.9516  0.9516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -371.52248385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.60717445
  PAW double counting   =       676.63307087     -678.36421754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -103.26927235
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.97747941 eV

  energy without entropy =      -18.97747941  energy(sigma->0) =      -18.97747941


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




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


    POTLOK:  cpu time      1.6157: real time      1.6162
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.4944: real time      0.4945
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0838: real time      0.0838
    MIXING:  cpu time      0.0815: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time      2.4473: real time      2.4479

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5045498E-03  (-0.5181279E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567294 magnetization 

 Broyden mixing:
  rms(total) = 0.73982E-02    rms(broyden)= 0.73835E-02
  rms(prec ) = 0.13474E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9978
  4.1003  2.6711  2.0800  1.1901  0.9726  0.9726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.53230958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65732664
  PAW double counting   =       681.92445277     -683.66110395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.30358974
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.97697486 eV

  energy without entropy =      -18.97697486  energy(sigma->0) =      -18.97697486


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




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


    POTLOK:  cpu time      1.6145: real time      1.6146
    SETDIJ:  cpu time      0.1719: real time      0.1719
     EDDAV:  cpu time      0.4971: real time      0.4976
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0834: real time      0.0834
    MIXING:  cpu time      0.0822: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time      2.4491: real time      2.4498

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8080144E-02  (-0.2086692E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3565517 magnetization 

 Broyden mixing:
  rms(total) = 0.35203E-02    rms(broyden)= 0.35144E-02
  rms(prec ) = 0.57980E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9804
  4.2606  2.8185  2.4680  1.1917  1.1917  0.9660  0.9660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.79015534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65293483
  PAW double counting   =       682.41318819     -684.15025625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.04901543
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98505500 eV

  energy without entropy =      -18.98505500  energy(sigma->0) =      -18.98505500


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




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


    POTLOK:  cpu time      1.6131: real time      1.6138
    SETDIJ:  cpu time      0.1722: real time      0.1722
     EDDAV:  cpu time      0.2966: real time      0.2966
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0843: real time      0.0843
    MIXING:  cpu time      0.0824: real time      0.0824
    --------------------------------------------
      LOOP:  cpu time      2.2486: real time      2.2494

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2417912E-02  (-0.3975036E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567240 magnetization 

 Broyden mixing:
  rms(total) = 0.39983E-02    rms(broyden)= 0.39982E-02
  rms(prec ) = 0.50053E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3027
  5.9218  3.6475  2.4486  2.2620  1.2156  0.9611  0.9611  1.0041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.76017059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65054365
  PAW double counting   =       686.18005254     -687.91790719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.07824032
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98747291 eV

  energy without entropy =      -18.98747291  energy(sigma->0) =      -18.98747291


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




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


    POTLOK:  cpu time      1.6047: real time      1.6048
    SETDIJ:  cpu time      0.1726: real time      0.1726
     EDDAV:  cpu time      0.2947: real time      0.2947
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0843: real time      0.0843
    MIXING:  cpu time      0.0833: real time      0.0833
    --------------------------------------------
      LOOP:  cpu time      2.2396: real time      2.2397

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1767903E-02  (-0.3718320E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566819 magnetization 

 Broyden mixing:
  rms(total) = 0.75841E-03    rms(broyden)= 0.75816E-03
  rms(prec ) = 0.14098E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4412
  6.8324  3.9411  2.7856  2.4067  1.8676  1.2056  0.9627  0.9627  1.0059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.74065275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64547133
  PAW double counting   =       684.37836078     -686.11529064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09537853
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98924082 eV

  energy without entropy =      -18.98924082  energy(sigma->0) =      -18.98924082


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




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


    POTLOK:  cpu time      1.6000: real time      1.6001
    SETDIJ:  cpu time      0.1727: real time      0.1727
     EDDAV:  cpu time      0.3952: real time      0.3955
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0849
    MIXING:  cpu time      0.0838: real time      0.0838
    --------------------------------------------
      LOOP:  cpu time      2.3365: real time      2.3370

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4812822E-03  (-0.7925020E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566164 magnetization 

 Broyden mixing:
  rms(total) = 0.67927E-03    rms(broyden)= 0.67807E-03
  rms(prec ) = 0.87103E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4648
  7.4698  4.4412  2.9318  2.3304  2.3304  1.2031  0.9648  0.9648  1.0908  0.9211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.73609923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64487713
  PAW double counting   =       683.66792370     -685.40475106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09992165
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98972210 eV

  energy without entropy =      -18.98972210  energy(sigma->0) =      -18.98972210


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




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


    POTLOK:  cpu time      1.6172: real time      1.6173
    SETDIJ:  cpu time      0.1728: real time      0.1732
     EDDAV:  cpu time      0.3861: real time      0.3861
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0881: real time      0.0882
    MIXING:  cpu time      0.0842: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time      2.3484: real time      2.3490

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9544941E-04  (-0.5337472E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566445 magnetization 

 Broyden mixing:
  rms(total) = 0.19414E-03    rms(broyden)= 0.19403E-03
  rms(prec ) = 0.31903E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5805
  8.1913  4.8898  3.4299  2.5687  2.2980  1.9083  1.2103  0.9671  0.9671  1.0154
  0.9398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.72915476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64463250
  PAW double counting   =       683.90197473     -685.63889377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10662525
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98981755 eV

  energy without entropy =      -18.98981755  energy(sigma->0) =      -18.98981755


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




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


    POTLOK:  cpu time      1.6021: real time      1.6022
    SETDIJ:  cpu time      0.1732: real time      0.1732
     EDDAV:  cpu time      0.2866: real time      0.2867
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0868: real time      0.0868
    MIXING:  cpu time      0.0851: real time      0.0851
    --------------------------------------------
      LOOP:  cpu time      2.2339: real time      2.2341

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4049657E-04  (-0.1975720E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566396 magnetization 

 Broyden mixing:
  rms(total) = 0.12737E-03    rms(broyden)= 0.12735E-03
  rms(prec ) = 0.17096E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6541
  8.5629  5.3658  3.7124  3.0420  2.4596  2.2896  0.9687  0.9687  0.9847  0.9847
  1.2192  1.2910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.72719012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64433548
  PAW double counting   =       683.82950586     -685.56641556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10834270
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98985804 eV

  energy without entropy =      -18.98985804  energy(sigma->0) =      -18.98985804


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




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


    POTLOK:  cpu time      1.6109: real time      1.6112
    SETDIJ:  cpu time      0.1726: real time      0.1727
     EDDAV:  cpu time      0.2873: real time      0.2873
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0877: real time      0.0880
    MIXING:  cpu time      0.0863: real time      0.0863
    --------------------------------------------
      LOOP:  cpu time      2.2448: real time      2.2455

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7459878E-05  (-0.1072193E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566538 magnetization 

 Broyden mixing:
  rms(total) = 0.10307E-03    rms(broyden)= 0.10303E-03
  rms(prec ) = 0.12802E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6099
  8.5978  5.4863  3.9509  2.8670  2.6079  2.3055  2.0049  1.2047  0.9667  0.9667
  1.0015  0.9843  0.9843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.72185085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64405755
  PAW double counting   =       683.93824784     -685.67514436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11342469
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98986550 eV

  energy without entropy =      -18.98986550  energy(sigma->0) =      -18.98986550


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




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


    POTLOK:  cpu time      1.6165: real time      1.6166
    SETDIJ:  cpu time      0.1728: real time      0.1728
     EDDAV:  cpu time      0.4865: real time      0.4873
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0875: real time      0.0876
    MIXING:  cpu time      0.0872: real time      0.0872
    --------------------------------------------
      LOOP:  cpu time      2.4507: real time      2.4515

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2637281E-05  (-0.1646792E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566468 magnetization 

 Broyden mixing:
  rms(total) = 0.14250E-04    rms(broyden)= 0.14233E-04
  rms(prec ) = 0.33924E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6127
  8.6103  5.5388  4.1464  2.9529  2.9529  2.5636  2.3387  1.3776  1.2061  0.9672
  0.9672  0.9801  0.9801  0.9957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.72501742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64424985
  PAW double counting   =       683.89950957     -685.63640778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11045135
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98986814 eV

  energy without entropy =      -18.98986814  energy(sigma->0) =      -18.98986814


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




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


    POTLOK:  cpu time      1.6073: real time      1.6077
    SETDIJ:  cpu time      0.1730: real time      0.1730
     EDDAV:  cpu time      0.2881: real time      0.2881
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0882: real time      0.0882
    MIXING:  cpu time      0.0882: real time      0.0883
    --------------------------------------------
      LOOP:  cpu time      2.2450: real time      2.2455

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1699328E-05  (-0.5052298E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566459 magnetization 

 Broyden mixing:
  rms(total) = 0.35307E-04    rms(broyden)= 0.35305E-04
  rms(prec ) = 0.42961E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6354
  8.6502  5.6837  4.6218  3.5748  2.6960  2.4812  2.3268  2.3268  1.2014  0.9680
  0.9680  0.9603  1.0166  1.0275  1.0275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.72501980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64426769
  PAW double counting   =       683.88393367     -685.62083185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11046855
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98986984 eV

  energy without entropy =      -18.98986984  energy(sigma->0) =      -18.98986984


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




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


    POTLOK:  cpu time      1.6114: real time      1.6115
    SETDIJ:  cpu time      0.1727: real time      0.1728
     EDDAV:  cpu time      0.3791: real time      0.3797
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1634: real time      2.1641

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7018484E-06  (-0.2757728E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566459 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.72406326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64421783
  PAW double counting   =       683.89600684     -685.63290529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11137567
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98987054 eV

  energy without entropy =      -18.98987054  energy(sigma->0) =      -18.98987054


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9813       2 -43.9820       3 -43.9820       4 -72.5008
 
 
 
 E-fermi :  -5.1263     XC(G=0):  -0.6546     alpha+bet : -0.1697

 val. band max:       -5.4046654639   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6357936189   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7688718450
 Fermi energy:        -5.1262570463

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3054      2.00000
      2     -12.1730      2.00000
      3     -12.1726      2.00000
      4      -5.4047      2.00000
      5      -0.6358      0.00000
      6       0.8551      0.00000
      7       0.9262      0.00000
      8       0.9321      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.366  -4.084  -0.000   0.001   0.016
 -4.084  -6.964  -0.000   0.002   0.032
 -0.000  -0.000  -0.325  -0.000  -0.000
  0.001   0.002  -0.000  -0.326   0.002
  0.016   0.032  -0.000   0.002  -0.293
 total augmentation occupancy for first ion, spin component:           1
  4.115  -0.784   0.000  -0.047  -0.752
 -0.784   0.176  -0.000   0.010   0.140
  0.000  -0.000   0.018  -0.000  -0.000
 -0.047   0.010  -0.000   0.046   0.006
 -0.752   0.140  -0.000   0.006   0.138


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


    CHARGE:  cpu time      0.0916: real time      0.0916
    FORLOC:  cpu time      0.1294: real time      0.1294
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.1869: real time      0.1874
    FORCOR:  cpu time      1.6349: real time      1.6350
    FORHAR:  cpu time      0.3928: real time      0.3931
    MIXING:  cpu time      0.0882: real time      0.0882
    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      84.34574    84.34658   -42.89588    -0.00000     0.00000    -0.00062
  Hartree   131.69376   131.69393   109.33607     0.00000    -0.00000    -0.00046
  E(xc)     -31.54358   -31.54361   -31.97449    -0.00000    -0.00000    -0.00000
  Local    -277.26537  -277.26172  -165.87443     0.00000    -0.00000     0.00096
  n-local   -25.11699   -25.11417   -26.73143     0.00000    -0.00000    -0.00021
  augment     1.18835     1.18829     2.21162    -0.00000    -0.00000    -0.00001
  Kinetic   120.74015   120.74196   154.82878    -0.00000     0.00000     0.00013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.27293     4.28213    -0.86889    -0.00000    -0.00000    -0.00021
  in kB       6.84598     6.86073    -1.39211    -0.00000    -0.00000    -0.00033
  external pressure =        4.10 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
 -----------------------------------------------------------------------------------------------
   -.771E+02 -.935E-06 -.448E+01   0.899E+02 -.401E-15 0.533E+01   -.920E+01 -.198E-06 -.532E+00   -.137E-04 0.868E-06 0.292E-05
   0.385E+02 -.668E+02 -.448E+01   -.450E+02 0.779E+02 0.533E+01   0.460E+01 -.797E+01 -.532E+00   0.982E-05 -.938E-05 0.325E-05
   0.385E+02 0.668E+02 -.448E+01   -.450E+02 -.779E+02 0.533E+01   0.460E+01 0.797E+01 -.532E+00   0.909E-05 0.985E-05 0.337E-05
   -.118E-01 -.702E-05 0.954E+01   0.140E-01 0.243E-16 -.160E+02   0.199E-02 -.381E-05 0.549E+01   0.379E-04 0.847E-05 0.527E-04
 -----------------------------------------------------------------------------------------------
   0.780E-03 -.827E-05 -.389E+01   0.171E-14 -.377E-15 0.000E+00   -.123E-02 -.392E-05 0.389E+01   0.431E-04 0.980E-05 0.622E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.663572      0.000000      0.320423
      4.53013      5.81383      5.00000        -1.833959      3.176566      0.320459
      4.53013      4.18617      5.00000        -1.833958     -3.176564      0.320459
      5.00000      5.00000      4.93794         0.004345     -0.000002     -0.961340
 -----------------------------------------------------------------------------------
    total drift:                               -0.000403     -0.000002      0.000141


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.98987054 eV

  energy  without entropy=      -18.98987054  energy(sigma->0) =      -18.98987054
 


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


    POTLOK:  cpu time      1.8222: real time      1.8223


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


 stress matrix after NEB project (eV)
      4.27293     -0.00000     -0.00021
     -0.00000      4.28213     -0.00000
     -0.00021     -0.00000     -0.86889
  FORCES: max atom, RMS     0.961350    0.480675
  FORCE total and by dimension    0.961350    0.961340
  Stress total and by dimension    6.111424    4.282132


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


      MLFF:  cpu time      0.0257: real time      0.0263
    WAVPRE:  cpu time      0.3350: real time      0.3350
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0069: real time      0.0069
     LOOP+:  cpu time     48.2343: real time     48.2460


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




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


    POTLOK:  cpu time      1.6422: real time      1.6425
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.2936: real time      0.2936
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0898: real time      0.0898
    MIXING:  cpu time      0.0781: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time      2.2754: real time      2.2757

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1785844E-02  (-0.1668906E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567674 magnetization 

 Broyden mixing:
  rms(total) = 0.18565E-02    rms(broyden)= 0.17648E-02
  rms(prec ) = 0.22805E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.82623296
  -Hartree energ DENC   =      -372.73512649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64476360
  PAW double counting   =       683.89897100     -685.63587290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.12881416
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98808400 eV

  energy without entropy =      -18.98808400  energy(sigma->0) =      -18.98808400


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




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


    POTLOK:  cpu time      1.6259: real time      1.6260
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.3943: real time      0.3943
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0873: real time      0.0873
    MIXING:  cpu time      0.0789: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time      2.3584: real time      2.3586

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1415266E-05  (-0.1214598E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567514 magnetization 

 Broyden mixing:
  rms(total) = 0.14334E-02    rms(broyden)= 0.14303E-02
  rms(prec ) = 0.18235E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8604
  0.8604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.82623296
  -Hartree energ DENC   =      -372.74408888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64526943
  PAW double counting   =       683.92376443     -685.66082474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.12019778
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98808258 eV

  energy without entropy =      -18.98808258  energy(sigma->0) =      -18.98808258


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




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


    POTLOK:  cpu time      1.6229: real time      1.6231
    SETDIJ:  cpu time      0.1727: real time      0.1727
     EDDAV:  cpu time      0.3938: real time      0.3943
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0859: real time      0.0859
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.3543: real time      2.3550

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3432676E-05  (-0.7638799E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567487 magnetization 

 Broyden mixing:
  rms(total) = 0.69641E-03    rms(broyden)= 0.69624E-03
  rms(prec ) = 0.89467E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4862
  0.9971  1.9753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.82623296
  -Hartree energ DENC   =      -372.74577734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64537044
  PAW double counting   =       683.97707095     -685.71421063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11852753
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98807915 eV

  energy without entropy =      -18.98807915  energy(sigma->0) =      -18.98807915


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




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


    POTLOK:  cpu time      1.6131: real time      1.6137
    SETDIJ:  cpu time      0.1727: real time      0.1727
     EDDAV:  cpu time      0.3900: real time      0.3901
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1759: real time      2.1766

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6790200E-06  (-0.6369322E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567487 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.82623296
  -Hartree energ DENC   =      -372.74669871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64543572
  PAW double counting   =       684.05029442     -685.78750990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11759495
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98807847 eV

  energy without entropy =      -18.98807847  energy(sigma->0) =      -18.98807847


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9832       2 -43.9838       3 -43.9838       4 -72.5007
 
 
 
 E-fermi :  -5.1263     XC(G=0):  -0.6530     alpha+bet : -0.1697

 val. band max:       -5.4037064268   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6340157890   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7696906378
 Fermi energy:        -5.1263041552

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3056      2.00000
      2     -12.1750      2.00000
      3     -12.1745      2.00000
      4      -5.4037      2.00000
      5      -0.6340      0.00000
      6       0.8481      0.00000
      7       0.9265      0.00000
      8       0.9321      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.366  -4.084  -0.000   0.001   0.016
 -4.084  -6.964  -0.000   0.002   0.032
 -0.000  -0.000  -0.325  -0.000  -0.000
  0.001   0.002  -0.000  -0.326   0.002
  0.016   0.032  -0.000   0.002  -0.293
 total augmentation occupancy for first ion, spin component:           1
  4.116  -0.784   0.000  -0.046  -0.753
 -0.784   0.176  -0.000   0.010   0.140
  0.000  -0.000   0.018   0.000  -0.000
 -0.046   0.010   0.000   0.046   0.006
 -0.753   0.140  -0.000   0.006   0.138


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


    CHARGE:  cpu time      0.0908: real time      0.0908
    FORLOC:  cpu time      0.1292: real time      0.1292
    FORNL :  cpu time      0.0123: real time      0.0123
    STRESS:  cpu time      0.1843: real time      0.1844
    FORCOR:  cpu time      1.6346: real time      1.6347
    FORHAR:  cpu time      0.3913: real time      0.3919
    MIXING:  cpu time      0.0791: real time      0.0791
    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      84.39038    84.39122   -42.95540     0.00000    -0.00000    -0.00060
  Hartree   131.70645   131.70662   109.33402     0.00000    -0.00000    -0.00044
  E(xc)     -31.54476   -31.54479   -31.97598     0.00000     0.00000    -0.00000
  Local    -277.30656  -277.30291  -165.83257    -0.00000     0.00000     0.00093
  n-local   -25.12240   -25.11958   -26.73594     0.00000     0.00000    -0.00020
  augment     1.18826     1.18820     2.21260     0.00000    -0.00000    -0.00001
  Kinetic   120.74146   120.74327   154.85058    -0.00000    -0.00000     0.00013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.28368     4.29290    -0.87183    -0.00000     0.00000    -0.00020
  in kB       6.86321     6.87798    -1.39683    -0.00000     0.00000    -0.00032
  external pressure =        4.11 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
 -----------------------------------------------------------------------------------------------
   -.771E+02 0.471E-07 -.434E+01   0.900E+02 -.401E-15 0.517E+01   -.921E+01 0.675E-08 -.516E+00   -.133E-04 0.472E-07 -.344E-03
   0.386E+02 -.668E+02 -.434E+01   -.450E+02 0.779E+02 0.517E+01   0.460E+01 -.797E+01 -.516E+00   0.678E-05 -.106E-04 -.344E-03
   0.386E+02 0.668E+02 -.434E+01   -.450E+02 -.779E+02 0.517E+01   0.460E+01 0.797E+01 -.516E+00   0.673E-05 0.106E-04 -.344E-03
   -.117E-01 0.378E-06 0.925E+01   0.140E-01 0.199E-16 -.155E+02   0.200E-02 -.546E-06 0.532E+01   0.304E-05 0.215E-06 -.349E-03
 -----------------------------------------------------------------------------------------------
   0.826E-03 0.367E-06 -.378E+01   -.693E-14 -.381E-15 -.178E-14   -.122E-02 -.526E-06 0.377E+01   0.325E-05 0.273E-06 -.138E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.671398      0.000000      0.311861
      4.53013      5.81383      5.00000        -1.837878      3.183352      0.311892
      4.53013      4.18617      5.00000        -1.837878     -3.183352      0.311892
      5.00000      5.00000      4.93983         0.004357      0.000000     -0.935645
 -----------------------------------------------------------------------------------
    total drift:                               -0.000393      0.000000     -0.002760


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.98807847 eV

  energy  without entropy=      -18.98807847  energy(sigma->0) =      -18.98807847
 d Force =-0.1791076E-02[-0.177E-02,-0.182E-02]  d Energy =-0.1792072E-02 0.997E-06
 d Force =-0.2974587E-01[-0.293E-01,-0.302E-01]  d Ewald  =-0.2974596E-01 0.894E-07
 


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


    POTLOK:  cpu time      1.7948: real time      1.7954


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


 stress matrix after NEB project (eV)
      4.28368     -0.00000     -0.00020
     -0.00000      4.29290      0.00000
     -0.00020      0.00000     -0.87183
  FORCES: max atom, RMS     0.935656    0.467828
  FORCE total and by dimension    0.935656    0.935645
  Stress total and by dimension    6.126905    4.292897


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


      MLFF:  cpu time      0.0214: real time      0.0220
    WAVPRE:  cpu time      0.3364: real time      0.3364
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0069: real time      0.0069
     LOOP+:  cpu time     14.0494: real time     14.0540


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




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


    POTLOK:  cpu time      1.6464: real time      1.6467
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.2937: real time      0.2937
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0885: real time      0.0885
    MIXING:  cpu time      0.0782: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time      2.2788: real time      2.2791

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3571412E-02  (-0.6425880E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3564785 magnetization 

 Broyden mixing:
  rms(total) = 0.36889E-02    rms(broyden)= 0.35122E-02
  rms(prec ) = 0.45180E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.76696194
  -Hartree energ DENC   =      -372.72433797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64434791
  PAW double counting   =       684.08105141     -685.81828657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.08314927
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99165056 eV

  energy without entropy =      -18.99165056  energy(sigma->0) =      -18.99165056


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




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


    POTLOK:  cpu time      1.6129: real time      1.6130
    SETDIJ:  cpu time      0.1730: real time      0.1730
     EDDAV:  cpu time      0.3877: real time      0.3877
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0875: real time      0.0880
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.3401: real time      2.3407

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2563570E-07  (-0.4650919E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3565595 magnetization 

 Broyden mixing:
  rms(total) = 0.27962E-02    rms(broyden)= 0.27901E-02
  rms(prec ) = 0.35334E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9047
  0.9047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.76696194
  -Hartree energ DENC   =      -372.70293021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64314430
  PAW double counting   =       684.03529423     -685.77216948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10371331
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99165053 eV

  energy without entropy =      -18.99165053  energy(sigma->0) =      -18.99165053


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




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


    POTLOK:  cpu time      1.5994: real time      1.5995
    SETDIJ:  cpu time      0.1722: real time      0.1722
     EDDAV:  cpu time      0.3831: real time      0.3837
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0834: real time      0.0834
    MIXING:  cpu time      0.0789: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      2.3170: real time      2.3177

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1213686E-04  (-0.3088272E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3565463 magnetization 

 Broyden mixing:
  rms(total) = 0.13122E-02    rms(broyden)= 0.13119E-02
  rms(prec ) = 0.16643E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4830
  0.9905  1.9754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.76696194
  -Hartree energ DENC   =      -372.70332028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64314572
  PAW double counting   =       683.92902996     -685.66578521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10343254
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99163840 eV

  energy without entropy =      -18.99163840  energy(sigma->0) =      -18.99163840


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




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


    POTLOK:  cpu time      1.5427: real time      1.5428
    SETDIJ:  cpu time      0.1716: real time      0.1721
     EDDAV:  cpu time      0.3777: real time      0.3777
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0794: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time      2.2513: real time      2.2520

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2056509E-05  (-0.2199607E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3565440 magnetization 

 Broyden mixing:
  rms(total) = 0.31818E-03    rms(broyden)= 0.31816E-03
  rms(prec ) = 0.43864E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7302
  0.9906  2.0999  2.0999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.76696194
  -Hartree energ DENC   =      -372.70197630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64303943
  PAW double counting   =       683.77193058     -685.50853581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10482230
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99164045 eV

  energy without entropy =      -18.99164045  energy(sigma->0) =      -18.99164045


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




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


    POTLOK:  cpu time      1.5425: real time      1.5429
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.3774: real time      0.3775
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0733: real time      0.0733
    MIXING:  cpu time      0.0796: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time      2.2445: real time      2.2450

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1617820E-05  (-0.2363940E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3565523 magnetization 

 Broyden mixing:
  rms(total) = 0.13547E-03    rms(broyden)= 0.13500E-03
  rms(prec ) = 0.22420E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4700
  2.3983  1.8323  1.0392  0.6103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.76696194
  -Hartree energ DENC   =      -372.70044092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64295355
  PAW double counting   =       683.68930112     -685.42585432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10632220
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99163884 eV

  energy without entropy =      -18.99163884  energy(sigma->0) =      -18.99163884


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




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


    POTLOK:  cpu time      1.5000: real time      1.5001
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.3729: real time      0.3730
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.0448: real time      2.0450

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2709704E-06  (-0.5554616E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3565523 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.76696194
  -Hartree energ DENC   =      -372.70086339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64297711
  PAW double counting   =       683.68763814     -685.42419391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10592046
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99163857 eV

  energy without entropy =      -18.99163857  energy(sigma->0) =      -18.99163857


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9808       2 -43.9797       3 -43.9794       4 -72.5011
 
 
 
 E-fermi :  -5.1245     XC(G=0):  -0.6459     alpha+bet : -0.1697

 val. band max:       -5.4057143838   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6319679921   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7737463917
 Fermi energy:        -5.1244715853

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3053      2.00000
      2     -12.1714      2.00000
      3     -12.1706      2.00000
      4      -5.4057      2.00000
      5      -0.6320      0.00000
      6       0.8553      0.00000
      7       0.9290      0.00000
      8       0.9345      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.366  -4.084  -0.000   0.001   0.016
 -4.084  -6.964  -0.000   0.002   0.032
 -0.000  -0.000  -0.325  -0.000  -0.000
  0.001   0.002  -0.000  -0.326   0.002
  0.016   0.032  -0.000   0.002  -0.293
 total augmentation occupancy for first ion, spin component:           1
  4.115  -0.784   0.000  -0.049  -0.752
 -0.784   0.176  -0.000   0.010   0.140
  0.000  -0.000   0.018  -0.000  -0.000
 -0.049   0.010  -0.000   0.046   0.006
 -0.752   0.140  -0.000   0.006   0.138


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


    CHARGE:  cpu time      0.0909: real time      0.0911
    FORLOC:  cpu time      0.1292: real time      0.1292
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.1873: real time      0.1873
    FORCOR:  cpu time      1.6278: real time      1.6283
    FORHAR:  cpu time      0.3926: real time      0.3926
    MIXING:  cpu time      0.0803: real time      0.0803
    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      84.31507    84.28867   -42.83682    -0.00193     0.00009    -0.00002
  Hartree   131.68276   131.68063   109.33841    -0.00017    -0.00002    -0.00059
  E(xc)     -31.54234   -31.54243   -31.97297    -0.00000    -0.00000    -0.00000
  Local    -277.23421  -277.21178  -165.91594     0.00133    -0.00001     0.00094
  n-local   -25.11213   -25.10856   -26.72705     0.00005    -0.00000    -0.00025
  augment     1.18834     1.18849     2.21070     0.00001    -0.00000    -0.00002
  Kinetic   120.73759   120.74250   154.80795     0.00022     0.00001     0.00024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.26595     4.26838    -0.86486    -0.00048     0.00007     0.00030
  in kB       6.83480     6.83871    -1.38566    -0.00077     0.00012     0.00047
  external pressure =        4.10 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
 -----------------------------------------------------------------------------------------------
   -.771E+02 0.826E-03 -.461E+01   0.899E+02 -.914E-03 0.549E+01   -.920E+01 0.126E-03 -.548E+00   0.830E-04 -.937E-06 0.563E-03
   0.385E+02 -.667E+02 -.461E+01   -.450E+02 0.779E+02 0.548E+01   0.460E+01 -.796E+01 -.548E+00   -.524E-04 0.792E-04 0.564E-03
   0.385E+02 0.667E+02 -.461E+01   -.450E+02 -.779E+02 0.548E+01   0.460E+01 0.796E+01 -.547E+00   -.527E-04 -.816E-04 0.564E-03
   -.786E-02 0.549E-03 0.981E+01   0.434E-02 -.136E-02 -.165E+02   -.285E-03 -.326E-03 0.565E+01   -.918E-05 -.885E-06 0.323E-02
 -----------------------------------------------------------------------------------------------
   0.519E-02 0.618E-03 -.401E+01   0.893E-15 -.785E-16 0.355E-14   -.554E-02 -.614E-03 0.401E+01   -.313E-04 -.420E-05 0.492E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.660819      0.000038      0.329629
      4.53013      5.81383      5.00000        -1.828849      3.168215      0.329091
      4.53013      4.18617      5.00000        -1.828256     -3.167110      0.328988
      5.00008      5.00001      4.93612        -0.003714     -0.001142     -0.987709
 -----------------------------------------------------------------------------------
    total drift:                               -0.000386      0.000000      0.000131


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.99163857 eV

  energy  without entropy=      -18.99163857  energy(sigma->0) =      -18.99163857
 d Force = 0.3566044E-02[ 0.366E-02, 0.347E-02]  d Energy = 0.3560096E-02 0.595E-05
 d Force = 0.5927033E-01[ 0.610E-01, 0.575E-01]  d Ewald  = 0.5927102E-01-0.686E-06
 


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


    POTLOK:  cpu time      1.7927: real time      1.7929


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


 stress matrix after NEB project (eV)
      4.26595     -0.00048      0.00030
     -0.00048      4.26838      0.00007
      0.00030      0.00007     -0.86486
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    6.096342    4.268383


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     17.9861: real time     17.9915
    4ORBIT:  cpu time      0.0001: real time      0.0153

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

   base                                    :      30000. kBytes
   nonl-proj                               :       3463. kBytes
   fftplans                                :      94700. kBytes
   grid                                    :     169030. kBytes
   one-center                              :         12. kBytes
   wavefun                                 :       2311. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       82.068
                            User time (sec):       76.641
                          System time (sec):        5.427
                         Elapsed time (sec):       82.516
  
                   Maximum memory used (kb):      663308.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2017792
                          Major page faults:            8
                 Voluntary context switches:          793
