 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  0.506-   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  0.506205572

  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  0.50620557
 
 position of ions in cartesian coordinates  (Angst):
   5.93973088  5.00000000  5.00000000
   4.53013456  5.81383082  5.00000000
   4.53013456  4.18616918  5.00000000
   5.00000000  5.00000000  5.06205572
 


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


 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      1.6603: real time      1.6634
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.4226: real time      0.4226
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2534: real time      2.2566

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2824126E+02  (-0.2036182E+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 =       -98.61185362
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        28.24126035 eV

  energy without entropy =       28.24126035  energy(sigma->0) =       28.24126035


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




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


     EDDAV:  cpu time      0.3870: real time      0.3872
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3871: real time      0.3873

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4873745E+02  (-0.4873745E+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 =      -147.34930087
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.49618690 eV

  energy without entropy =      -20.49618690  energy(sigma->0) =      -20.49618690


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




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


     EDDAV:  cpu time      0.2892: real time      0.2893
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2893: real time      0.2894

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2574849E+01  (-0.2574849E+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 =      -149.92414988
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.07103591 eV

  energy without entropy =      -23.07103591  energy(sigma->0) =      -23.07103591


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




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


     EDDAV:  cpu time      0.4867: real time      0.4867
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4868: real time      0.4868

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2279773E-01  (-0.2279773E-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 =      -149.94694761
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.09383364 eV

  energy without entropy =      -23.09383364  energy(sigma->0) =      -23.09383364


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




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


     EDDAV:  cpu time      0.3898: real time      0.3898
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0954: real time      0.0954
    MIXING:  cpu time      0.0789: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      0.5641: real time      0.5641

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3097540E-05  (-0.3097539E-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      1.6219: real time      1.6219
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.2893: real time      0.2897
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0895: real time      0.0895
    MIXING:  cpu time      0.0793: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time      2.2511: real time      2.2516

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3715428E+01  (-0.1388287E+01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3775956 magnetization 

 Broyden mixing:
  rms(total) = 0.47210E+00    rms(broyden)= 0.47190E+00
  rms(prec ) = 0.55938E+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   =      -354.58316906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.54084198
  PAW double counting   =       365.84855454     -367.40692334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.71596152
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.37840839 eV

  energy without entropy =      -19.37840839  energy(sigma->0) =      -19.37840839


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




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


    POTLOK:  cpu time      1.6178: real time      1.6181
    SETDIJ:  cpu time      0.1707: real time      0.1708
     EDDAV:  cpu time      0.2889: real time      0.2889
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0880: real time      0.0880
    MIXING:  cpu time      0.0797: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.2453: real time      2.2456

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2800527E+00  (-0.7870840E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3601302 magnetization 

 Broyden mixing:
  rms(total) = 0.30352E+00    rms(broyden)= 0.30348E+00
  rms(prec ) = 0.34245E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8310
  1.2099  2.4520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -363.51676164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.09855180
  PAW double counting   =       503.00435011     -504.67044709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.95229791
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.09835573 eV

  energy without entropy =      -19.09835573  energy(sigma->0) =      -19.09835573


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




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


    POTLOK:  cpu time      1.6204: real time      1.6205
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.2891: real time      0.2891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0887: real time      0.0887
    MIXING:  cpu time      0.0799: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time      2.2494: real time      2.2495

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1214091E+00  (-0.1345703E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3609550 magnetization 

 Broyden mixing:
  rms(total) = 0.43081E-01    rms(broyden)= 0.43060E-01
  rms(prec ) = 0.64551E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4465
  2.3392  1.1636  0.8369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -369.69724693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55160346
  PAW double counting   =       704.55044025     -706.29031241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.02967997
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.97694660 eV

  energy without entropy =      -18.97694660  energy(sigma->0) =      -18.97694660


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




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


    POTLOK:  cpu time      1.6200: real time      1.6207
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.4857: real time      0.4863
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0880: real time      0.0880
    MIXING:  cpu time      0.0807: real time      0.0807
    --------------------------------------------
      LOOP:  cpu time      2.4459: real time      2.4471

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2024282E-02  (-0.1722807E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3576357 magnetization 

 Broyden mixing:
  rms(total) = 0.24435E-01    rms(broyden)= 0.24402E-01
  rms(prec ) = 0.43088E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5035
  1.9183  1.9183  1.0887  1.0887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -370.59549927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59147033
  PAW double counting   =       698.43342413     -700.17756547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -104.16500104
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.97492232 eV

  energy without entropy =      -18.97492232  energy(sigma->0) =      -18.97492232


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




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


    POTLOK:  cpu time      1.6112: real time      1.6113
    SETDIJ:  cpu time      0.1713: real time      0.1719
     EDDAV:  cpu time      0.2888: real time      0.2888
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0878: real time      0.0878
    MIXING:  cpu time      0.0802: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time      2.2395: real time      2.2401

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2559170E-02  (-0.3788891E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3583516 magnetization 

 Broyden mixing:
  rms(total) = 0.14004E-01    rms(broyden)= 0.14003E-01
  rms(prec ) = 0.24106E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7279
  3.1542  2.3935  1.1887  0.9515  0.9515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -371.52180750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.60713613
  PAW double counting   =       676.62723137     -678.35837219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -103.26991830
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.97748149 eV

  energy without entropy =      -18.97748149  energy(sigma->0) =      -18.97748149


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




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


    POTLOK:  cpu time      1.5950: real time      1.5955
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.4846: real time      0.4846
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0846: real time      0.0846
    MIXING:  cpu time      0.0818: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time      2.4174: real time      2.4179

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5070759E-03  (-0.5190626E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567291 magnetization 

 Broyden mixing:
  rms(total) = 0.74021E-02    rms(broyden)= 0.73874E-02
  rms(prec ) = 0.13476E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9980
  4.1014  2.6712  2.0802  1.1900  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   =      -372.53248550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65733481
  PAW double counting   =       681.92181405     -683.65846450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.30342227
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.97697441 eV

  energy without entropy =      -18.97697441  energy(sigma->0) =      -18.97697441


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




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


    POTLOK:  cpu time      1.5896: real time      1.5896
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.4838: real time      0.4843
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0849
    MIXING:  cpu time      0.0824: real time      0.0824
    --------------------------------------------
      LOOP:  cpu time      2.4119: real time      2.4125

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8080276E-02  (-0.2086720E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3565511 magnetization 

 Broyden mixing:
  rms(total) = 0.35246E-02    rms(broyden)= 0.35187E-02
  rms(prec ) = 0.58019E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9806
  4.2602  2.8190  2.4687  1.1921  1.1921  0.9661  0.9661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.79039276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65294646
  PAW double counting   =       682.41258286     -684.14965256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.04878769
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98505469 eV

  energy without entropy =      -18.98505469  energy(sigma->0) =      -18.98505469


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




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


    POTLOK:  cpu time      1.5891: real time      1.5898
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.2876: real time      0.2876
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0846: real time      0.0846
    MIXING:  cpu time      0.0827: real time      0.0827
    --------------------------------------------
      LOOP:  cpu time      2.2157: real time      2.2164

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2421414E-02  (-0.3993476E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567245 magnetization 

 Broyden mixing:
  rms(total) = 0.40099E-02    rms(broyden)= 0.40097E-02
  rms(prec ) = 0.50142E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3028
  5.9226  3.6479  2.4491  2.2614  1.2155  0.9611  0.9611  1.0039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.75997581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65053411
  PAW double counting   =       686.18761034     -687.92546631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.07842743
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98747610 eV

  energy without entropy =      -18.98747610  energy(sigma->0) =      -18.98747610


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




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


    POTLOK:  cpu time      1.5903: real time      1.5905
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.2857: real time      0.2857
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0842: real time      0.0842
    MIXING:  cpu time      0.0834: real time      0.0834
    --------------------------------------------
      LOOP:  cpu time      2.2152: real time      2.2154

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1764864E-02  (-0.3710992E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566821 magnetization 

 Broyden mixing:
  rms(total) = 0.76100E-03    rms(broyden)= 0.76075E-03
  rms(prec ) = 0.14113E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4413
  6.8320  3.9392  2.7864  2.4087  1.8684  1.2055  0.9627  0.9627  1.0057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.74058243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64546794
  PAW double counting   =       684.37968007     -686.11660955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09544598
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98924096 eV

  energy without entropy =      -18.98924096  energy(sigma->0) =      -18.98924096


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




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


    POTLOK:  cpu time      1.5843: real time      1.5844
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.3809: real time      0.3813
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0849
    MIXING:  cpu time      0.0844: real time      0.0844
    --------------------------------------------
      LOOP:  cpu time      2.3060: real time      2.3065

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4814402E-03  (-0.7932982E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566160 magnetization 

 Broyden mixing:
  rms(total) = 0.68771E-03    rms(broyden)= 0.68652E-03
  rms(prec ) = 0.87850E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4646
  7.4726  4.4408  2.9346  2.3293  2.3293  1.2033  0.9646  0.9646  1.0878  0.9193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.73616624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64487785
  PAW double counting   =       683.66270318     -685.39952981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09985639
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98972240 eV

  energy without entropy =      -18.98972240  energy(sigma->0) =      -18.98972240


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




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


    POTLOK:  cpu time      1.6006: real time      1.6007
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.3759: real time      0.3763
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0904: real time      0.0904
    MIXING:  cpu time      0.0850: real time      0.0850
    --------------------------------------------
      LOOP:  cpu time      2.3233: real time      2.3238

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9501623E-04  (-0.5338293E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566443 magnetization 

 Broyden mixing:
  rms(total) = 0.19457E-03    rms(broyden)= 0.19447E-03
  rms(prec ) = 0.31957E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5820
  8.1932  4.8934  3.4325  2.5702  2.2990  1.9138  1.2102  0.9670  0.9670  1.0153
  0.9397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.72919462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64463392
  PAW double counting   =       683.90002916     -685.63694776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10658713
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98981742 eV

  energy without entropy =      -18.98981742  energy(sigma->0) =      -18.98981742


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




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


    POTLOK:  cpu time      1.5843: real time      1.5847
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.2788: real time      0.2789
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0851
    MIXING:  cpu time      0.0858: real time      0.0858
    --------------------------------------------
      LOOP:  cpu time      2.2054: real time      2.2057

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4068887E-04  (-0.1992553E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566397 magnetization 

 Broyden mixing:
  rms(total) = 0.12539E-03    rms(broyden)= 0.12538E-03
  rms(prec ) = 0.16909E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6542
  8.5627  5.3655  3.7127  3.0428  2.4596  2.2895  0.9687  0.9687  0.9847  0.9847
  1.2189  1.2913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.72716262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64433435
  PAW double counting   =       683.83077383     -685.56768385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10836882
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98985811 eV

  energy without entropy =      -18.98985811  energy(sigma->0) =      -18.98985811


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




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


    POTLOK:  cpu time      1.5854: real time      1.5856
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.2793: real time      0.2793
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0854
    MIXING:  cpu time      0.0864: real time      0.0864
    --------------------------------------------
      LOOP:  cpu time      2.2079: real time      2.2081

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7397350E-05  (-0.1065880E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566539 magnetization 

 Broyden mixing:
  rms(total) = 0.10396E-03    rms(broyden)= 0.10392E-03
  rms(prec ) = 0.12893E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6113
  8.5993  5.4873  3.9538  2.8702  2.6103  2.3047  2.0154  1.2047  0.9667  0.9667
  1.0022  0.9831  0.9831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.72183729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64405679
  PAW double counting   =       683.93854359     -685.67544009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11343750
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98986551 eV

  energy without entropy =      -18.98986551  energy(sigma->0) =      -18.98986551


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




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


    POTLOK:  cpu time      1.5850: real time      1.5855
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.4744: real time      0.4751
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0869: real time      0.0869
    MIXING:  cpu time      0.0875: real time      0.0875
    --------------------------------------------
      LOOP:  cpu time      2.4053: real time      2.4065

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2643461E-05  (-0.1669777E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566467 magnetization 

 Broyden mixing:
  rms(total) = 0.14428E-04    rms(broyden)= 0.14411E-04
  rms(prec ) = 0.33964E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6130
  8.6098  5.5393  4.1433  2.9532  2.9532  2.5641  2.3381  1.3844  1.2058  0.9672
  0.9672  0.9802  0.9802  0.9960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.72501830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64425002
  PAW double counting   =       683.89937564     -685.63627382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11045070
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98986815 eV

  energy without entropy =      -18.98986815  energy(sigma->0) =      -18.98986815


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




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


    POTLOK:  cpu time      1.5907: real time      1.5907
    SETDIJ:  cpu time      0.1716: real time      0.1719
     EDDAV:  cpu time      0.2806: real time      0.2806
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0818: real time      0.0818
    MIXING:  cpu time      0.0885: real time      0.0885
    --------------------------------------------
      LOOP:  cpu time      2.2132: real time      2.2136

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1696460E-05  (-0.4979258E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566459 magnetization 

 Broyden mixing:
  rms(total) = 0.35526E-04    rms(broyden)= 0.35525E-04
  rms(prec ) = 0.43080E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6385
  8.6505  5.6877  4.6372  3.5796  2.6943  2.4828  2.3380  2.3380  1.2016  0.9680
  0.9680  0.9603  1.0175  1.0274  1.0274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.72501061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64426722
  PAW double counting   =       683.88366928     -685.62056736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11047739
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98986985 eV

  energy without entropy =      -18.98986985  energy(sigma->0) =      -18.98986985


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




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


    POTLOK:  cpu time      1.5814: real time      1.5816
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.3776: real time      0.3776
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1304: real time      2.1306

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6966052E-06  (-0.2733715E-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   =      -372.72407339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64421846
  PAW double counting   =       683.89603158     -685.63293013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11136605
  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:       -5.4046643117   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6357867558   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7688775559
 Fermi energy:        -5.1262563382

 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      0.0912: real time      0.0912
    FORLOC:  cpu time      0.1281: real time      0.1281
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.1859: real time      0.1865
    FORCOR:  cpu time      1.6314: real time      1.6315
    FORHAR:  cpu time      0.3929: real time      0.3933
    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  -277.26171  -165.87442    -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   120.74195   154.82878     0.00000     0.00000    -0.00013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.27292     4.28213    -0.86890     0.00000    -0.00000     0.00021
  in kB       6.84598     6.86073    -1.39212     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 0.514E-06 0.448E+01   0.899E+02 -.400E-15 -.533E+01   -.920E+01 0.109E-06 0.532E+00   -.153E-04 -.477E-06 -.348E-05
   0.385E+02 -.668E+02 0.448E+01   -.450E+02 0.779E+02 -.533E+01   0.460E+01 -.797E+01 0.532E+00   0.982E-05 -.113E-04 -.390E-05
   0.385E+02 0.668E+02 0.448E+01   -.450E+02 -.779E+02 -.533E+01   0.460E+01 0.797E+01 0.532E+00   0.102E-04 0.110E-04 -.383E-05
   -.118E-01 0.385E-05 -.954E+01   0.140E-01 0.201E-17 0.160E+02   0.199E-02 0.203E-05 -.549E+01   0.349E-04 -.462E-05 -.605E-04
 -----------------------------------------------------------------------------------------------
   0.783E-03 0.452E-05 0.389E+01   0.168E-14 -.398E-15 -.178E-14   -.122E-02 0.209E-05 -.389E+01   0.396E-04 -.533E-05 -.717E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.663573     -0.000000     -0.320423
      4.53013      5.81383      5.00000        -1.833959      3.176566     -0.320459
      4.53013      4.18617      5.00000        -1.833959     -3.176567     -0.320460
      5.00000      5.00000      5.06206         0.004345      0.000001      0.961342
 -----------------------------------------------------------------------------------
    total drift:                               -0.000402      0.000001     -0.000138


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



  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      1.8267: real time      1.8267


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


 stress matrix after NEB project (eV)
      4.27292      0.00000      0.00021
      0.00000      4.28213     -0.00000
      0.00021     -0.00000     -0.86890
  FORCES: max atom, RMS     0.961352    0.480676
  FORCE total and by dimension    0.961352    0.961342
  Stress total and by dimension    6.111418    4.282127


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


      MLFF:  cpu time      0.0277: real time      0.0284
    WAVPRE:  cpu time      0.3321: real time      0.3321
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0068: real time      0.0068
     LOOP+:  cpu time     48.2290: real time     48.2433


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




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


    POTLOK:  cpu time      1.6328: real time      1.6330
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.2883: real time      0.2883
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0889: real time      0.0889
    MIXING:  cpu time      0.0787: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time      2.2602: real time      2.2604

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1844357E-02  (-0.1668283E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3565227 magnetization 

 Broyden mixing:
  rms(total) = 0.18618E-02    rms(broyden)= 0.17700E-02
  rms(prec ) = 0.22827E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.76583409
  -Hartree energ DENC   =      -372.71253476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64366401
  PAW double counting   =       683.89895112     -685.63585295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09353773
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99171420 eV

  energy without entropy =      -18.99171420  energy(sigma->0) =      -18.99171420


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




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


    POTLOK:  cpu time      1.6070: real time      1.6072
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.3859: real time      0.3859
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0865: real time      0.0865
    MIXING:  cpu time      0.0797: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.3306: real time      2.3308

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2004273E-05  (-0.1232404E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3565421 magnetization 

 Broyden mixing:
  rms(total) = 0.14305E-02    rms(broyden)= 0.14274E-02
  rms(prec ) = 0.18214E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8810
  0.8810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.76583409
  -Hartree energ DENC   =      -372.70313801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64313563
  PAW double counting   =       683.86601662     -685.60275044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10257209
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99171220 eV

  energy without entropy =      -18.99171220  energy(sigma->0) =      -18.99171220


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




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


    POTLOK:  cpu time      1.6004: real time      1.6004
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.3852: real time      0.3857
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0850: real time      0.0850
    MIXING:  cpu time      0.0797: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.3222: real time      2.3228

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2964687E-05  (-0.8098200E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3565440 magnetization 

 Broyden mixing:
  rms(total) = 0.67724E-03    rms(broyden)= 0.67708E-03
  rms(prec ) = 0.87248E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4873
  0.9867  1.9878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.76583409
  -Hartree energ DENC   =      -372.70147297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64303280
  PAW double counting   =       683.81163365     -685.54828532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10421349
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99170924 eV

  energy without entropy =      -18.99170924  energy(sigma->0) =      -18.99170924


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




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


    POTLOK:  cpu time      1.6008: real time      1.6008
    SETDIJ:  cpu time      0.1720: real time      0.1726
     EDDAV:  cpu time      0.3835: real time      0.3835
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1564: real time      2.1570

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2840480E-06  (-0.6189559E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3565440 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.76583409
  -Hartree energ DENC   =      -372.70017235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64294386
  PAW double counting   =       683.73745524     -685.47402777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10550402
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99170895 eV

  energy without entropy =      -18.99170895  energy(sigma->0) =      -18.99170895


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9794       2 -43.9801       3 -43.9801       4 -72.5010
 
 
 
 E-fermi :  -5.1254     XC(G=0):  -0.6490     alpha+bet : -0.1697

 val. band max:       -5.4057218761   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6332553744   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7724665017
 Fermi energy:        -5.1253804467

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3052      2.00000
      2     -12.1711      2.00000
      3     -12.1707      2.00000
      4      -5.4057      2.00000
      5      -0.6333      0.00000
      6       0.8553      0.00000
      7       0.9277      0.00000
      8       0.9332      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  -0.011   0.140
 -0.000   0.000   0.018  -0.000   0.000
  0.049  -0.011  -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      0.0907: real time      0.0907
    FORLOC:  cpu time      0.1279: real time      0.1279
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.1870: real time      0.1870
    FORCOR:  cpu time      1.6277: real time      1.6277
    FORHAR:  cpu time      0.3931: real time      0.3937
    MIXING:  cpu time      0.0792: real time      0.0792
    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      84.29976    84.30060   -42.83456     0.00000     0.00000     0.00064
  Hartree   131.68082   131.68099   109.33847    -0.00000    -0.00000     0.00047
  E(xc)     -31.54234   -31.54237   -31.97293    -0.00000    -0.00000     0.00000
  Local    -277.22291  -277.21926  -165.91782     0.00000     0.00000    -0.00098
  n-local   -25.11151   -25.10869   -26.72685    -0.00000     0.00000     0.00021
  augment     1.18845     1.18839     2.21064     0.00000    -0.00000     0.00001
  Kinetic   120.73904   120.74085   154.80638     0.00000    -0.00000    -0.00014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.26218     4.27138    -0.86581     0.00000     0.00000     0.00021
  in kB       6.82877     6.84350    -1.38718     0.00000     0.00000     0.00034
  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 -.157E-07 0.461E+01   0.899E+02 -.403E-15 -.549E+01   -.920E+01 -.252E-08 0.548E+00   0.714E-04 -.934E-08 -.339E-03
   0.385E+02 -.667E+02 0.461E+01   -.450E+02 0.779E+02 -.549E+01   0.460E+01 -.796E+01 0.548E+00   -.356E-04 0.612E-04 -.339E-03
   0.385E+02 0.667E+02 0.461E+01   -.450E+02 -.779E+02 -.549E+01   0.460E+01 0.796E+01 0.548E+00   -.356E-04 -.612E-04 -.339E-03
   -.117E-01 -.101E-06 -.983E+01   0.140E-01 0.129E-13 0.165E+02   0.202E-02 0.186E-06 -.566E+01   -.380E-05 -.867E-07 -.144E-03
 -----------------------------------------------------------------------------------------------
   0.815E-03 -.912E-07 0.401E+01   0.309E-14 -.173E-14 0.000E+00   -.120E-02 0.182E-06 -.401E+01   -.365E-05 -.101E-06 -.116E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.655506     -0.000000     -0.329007
      4.53013      5.81383      5.00000        -1.829929      3.169581     -0.329047
      4.53013      4.18617      5.00000        -1.829929     -3.169581     -0.329047
      5.00000      5.00000      5.06394         0.004352      0.000000      0.987101
 -----------------------------------------------------------------------------------
    total drift:                               -0.000391     -0.000000     -0.002614


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.99170895 eV

  energy  without entropy=      -18.99170895  energy(sigma->0) =      -18.99170895
 d Force = 0.1839661E-02[ 0.186E-02, 0.182E-02]  d Energy = 0.1838408E-02 0.125E-05
 d Force = 0.3065282E-01[ 0.311E-01, 0.302E-01]  d Ewald  = 0.3065291E-01-0.920E-07
 


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


    POTLOK:  cpu time      1.8044: real time      1.8046


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


 stress matrix after NEB project (eV)
      4.26218      0.00000      0.00021
      0.00000      4.27138      0.00000
      0.00021      0.00000     -0.86581
  FORCES: max atom, RMS     0.987111    0.493555
  FORCE total and by dimension    0.987111    0.987101
  Stress total and by dimension    6.095937    4.271376


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


      MLFF:  cpu time      0.0151: real time      0.0157
    WAVPRE:  cpu time      0.3358: real time      0.3358
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0068: real time      0.0068
     LOOP+:  cpu time     14.0523: real time     14.0563


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




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


    POTLOK:  cpu time      1.6356: real time      1.6362
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.2906: real time      0.2906
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0882: real time      0.0882
    MIXING:  cpu time      0.0786: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time      2.2642: real time      2.2648

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3202335E-02  (-0.5161972E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567615 magnetization 

 Broyden mixing:
  rms(total) = 0.32597E-02    rms(broyden)= 0.30973E-02
  rms(prec ) = 0.39589E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.81920175
  -Hartree energ DENC   =      -372.72015301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64391101
  PAW double counting   =       683.69571272     -685.43226647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.13667489
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850690 eV

  energy without entropy =      -18.98850690  energy(sigma->0) =      -18.98850690


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




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


    POTLOK:  cpu time      1.6058: real time      1.6059
    SETDIJ:  cpu time      0.1720: real time      0.1720
     EDDAV:  cpu time      0.2864: real time      0.2864
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0878: real time      0.0878
    MIXING:  cpu time      0.0789: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      2.2310: real time      2.2311

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8939110E-06  (-0.3661132E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567416 magnetization 

 Broyden mixing:
  rms(total) = 0.25117E-02    rms(broyden)= 0.25065E-02
  rms(prec ) = 0.31267E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8838
  0.8838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.81920175
  -Hartree energ DENC   =      -372.73395049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64470142
  PAW double counting   =       683.76150577     -685.49834655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.12338169
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850779 eV

  energy without entropy =      -18.98850779  energy(sigma->0) =      -18.98850779


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




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


    POTLOK:  cpu time      1.5823: real time      1.5829
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.3761: real time      0.3767
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0849
    MIXING:  cpu time      0.0792: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time      2.2937: real time      2.2948

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8724354E-05  (-0.2351315E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567266 magnetization 

 Broyden mixing:
  rms(total) = 0.11383E-02    rms(broyden)= 0.11381E-02
  rms(prec ) = 0.14663E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4914
  0.9526  2.0302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.81920175
  -Hartree energ DENC   =      -372.73939773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64501442
  PAW double counting   =       683.85746610     -685.59447630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11806931
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98849907 eV

  energy without entropy =      -18.98849907  energy(sigma->0) =      -18.98849907


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




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


    POTLOK:  cpu time      1.5432: real time      1.5433
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.3701: real time      0.3706
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0798: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time      2.2438: real time      2.2444

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3108596E-05  (-0.1742243E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567234 magnetization 

 Broyden mixing:
  rms(total) = 0.27736E-03    rms(broyden)= 0.27735E-03
  rms(prec ) = 0.39575E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4859
  1.9889  0.9810  1.4877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.81920175
  -Hartree energ DENC   =      -372.74154404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64516154
  PAW double counting   =       683.99783685     -685.73497613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11594414
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850218 eV

  energy without entropy =      -18.98850218  energy(sigma->0) =      -18.98850218


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




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


    POTLOK:  cpu time      1.5405: real time      1.5409
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.3705: real time      0.3705
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.0823: real time      2.0827

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5108710E-06  (-0.1906834E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567234 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.81920175
  -Hartree energ DENC   =      -372.74109525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64514188
  PAW double counting   =       684.02502616     -685.76217148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11636672
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850167 eV

  energy without entropy =      -18.98850167  energy(sigma->0) =      -18.98850167


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9835       2 -43.9830       3 -43.9832       4 -72.5007
 
 
 
 E-fermi :  -5.1268     XC(G=0):  -0.6550     alpha+bet : -0.1697

 val. band max:       -5.4039410797   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6347447748   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7691963049
 Fermi energy:        -5.1268463163

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3056      2.00000
      2     -12.1745      2.00000
      3     -12.1742      2.00000
      4      -5.4039      2.00000
      5      -0.6347      0.00000
      6       0.8448      0.00000
      7       0.9257      0.00000
      8       0.9313      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      0.0907: real time      0.0911
    FORLOC:  cpu time      0.1279: real time      0.1279
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.1866: real time      0.1866
    FORCOR:  cpu time      1.6255: real time      1.6260
    FORHAR:  cpu time      0.3933: real time      0.3933
    MIXING:  cpu time      0.0798: real time      0.0798
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      84.38699    84.37350   -42.94133     0.00102     0.00004     0.00030
  Hartree   131.70409   131.70305   109.33459     0.00009    -0.00001     0.00051
  E(xc)     -31.54446   -31.54452   -31.97563     0.00000    -0.00000     0.00000
  Local    -277.30176  -277.28823  -165.84269    -0.00070    -0.00000    -0.00092
  n-local   -25.12127   -25.11805   -26.73490    -0.00003    -0.00000     0.00022
  augment     1.18822     1.18827     2.21236    -0.00001    -0.00000     0.00001
  Kinetic   120.74043   120.74387   154.84536    -0.00012     0.00001    -0.00018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.28310     4.28875    -0.87138     0.00025     0.00004    -0.00005
  in kB       6.86229     6.87134    -1.39610     0.00041     0.00006    -0.00008
  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 -.436E-03 0.438E+01   0.900E+02 0.483E-03 -.521E+01   -.921E+01 -.667E-04 0.520E+00   0.156E-04 0.286E-06 0.830E-03
   0.386E+02 -.668E+02 0.437E+01   -.450E+02 0.779E+02 -.521E+01   0.460E+01 -.797E+01 0.520E+00   -.146E-04 0.252E-04 0.829E-03
   0.386E+02 0.668E+02 0.437E+01   -.450E+02 -.779E+02 -.521E+01   0.460E+01 0.797E+01 0.520E+00   -.143E-04 -.240E-04 0.829E-03
   -.973E-02 -.287E-03 -.932E+01   0.891E-02 0.722E-03 0.156E+02   0.797E-03 0.173E-03 -.537E+01   0.296E-04 -.242E-05 0.456E-02
 -----------------------------------------------------------------------------------------------
   0.308E-02 -.324E-03 0.380E+01   0.164E-14 -.122E-13 -.178E-14   -.349E-02 0.325E-03 -.381E+01   0.163E-04 -.944E-06 0.705E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.672245     -0.000020     -0.313493
      4.53013      5.81383      5.00000        -1.836016      3.180353     -0.313188
      4.53013      4.18617      5.00000        -1.836330     -3.180937     -0.313239
      5.00004      4.99999      5.06062         0.000101      0.000605      0.939920
 -----------------------------------------------------------------------------------
    total drift:                               -0.000393      0.000001     -0.000551


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.98850167 eV

  energy  without entropy=      -18.98850167  energy(sigma->0) =      -18.98850167
 d Force =-0.3203690E-02[-0.313E-02,-0.328E-02]  d Energy =-0.3207284E-02 0.359E-05
 d Force =-0.5336716E-01[-0.520E-01,-0.548E-01]  d Ewald  =-0.5336765E-01 0.497E-06
 


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


    POTLOK:  cpu time      1.8016: real time      1.8017


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


 stress matrix after NEB project (eV)
      4.28310      0.00025     -0.00005
      0.00025      4.28875      0.00004
     -0.00005      0.00004     -0.87138
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    6.123533    4.288750


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     17.9857: real time     17.9921
    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):       82.060
                            User time (sec):       76.597
                          System time (sec):        5.463
                         Elapsed time (sec):       82.516
  
                   Maximum memory used (kb):      664816.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1958732
                          Major page faults:           19
                 Voluntary context switches:          800
