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


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


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

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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.594  0.500  0.500-   4 0.95
   2  0.453  0.581  0.500-   4 0.95
   3  0.453  0.419  0.500-   4 0.95
   4  0.500  0.500  0.512-   2 0.95   3 0.95   1 0.95
 

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


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

                                     Primitive cell                                     

  volume of cell :    1000.0000

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

  position of ions in fractional coordinates (direct lattice)
     0.593973088  0.500000000  0.500000000
     0.453013456  0.581383082  0.500000000
     0.453013456  0.418616918  0.500000000
     0.500000000  0.500000000  0.511645284

  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  0.51164528
 
 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  5.11645284
 


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


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

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

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


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


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

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

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


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


 Maximum index for augmentation-charges         4088 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0015: real time      0.0015


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




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


    POTLOK:  cpu time      1.6779: real time      1.6780
    SETDIJ:  cpu time      0.1694: real time      0.1694
     EDDAV:  cpu time      0.4263: real time      0.4264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2738: real time      2.2740

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2798731E+02  (-0.2030778E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -326.30517822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.91058446
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.09768956
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        27.98731305 eV

  energy without entropy =       27.98731305  energy(sigma->0) =       27.98731305


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




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


     EDDAV:  cpu time      0.3938: real time      0.3938
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3938: real time      0.3938

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4850543E+02  (-0.4850543E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -326.30517822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.91058446
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -146.60312208
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.51811947 eV

  energy without entropy =      -20.51811947  energy(sigma->0) =      -20.51811947


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




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


     EDDAV:  cpu time      0.2912: real time      0.2912
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2913: real time      0.2913

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2545483E+01  (-0.2545483E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -326.30517822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.91058446
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.14860513
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.06360251 eV

  energy without entropy =      -23.06360251  energy(sigma->0) =      -23.06360251


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




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


     EDDAV:  cpu time      0.4928: real time      0.4928
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4929: real time      0.4929

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2265351E-01  (-0.2265351E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -326.30517822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.91058446
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.17125864
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.08625602 eV

  energy without entropy =      -23.08625602  energy(sigma->0) =      -23.08625602


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




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


     EDDAV:  cpu time      0.3901: real time      0.3901
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0981: real time      0.0981
    MIXING:  cpu time      0.0775: real time      0.0775
    --------------------------------------------
      LOOP:  cpu time      0.5658: real time      0.5658

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2991765E-05  (-0.2991766E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.4679353 magnetization 

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

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

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


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




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


    POTLOK:  cpu time      1.6367: real time      1.6368
    SETDIJ:  cpu time      0.1701: real time      0.1701
     EDDAV:  cpu time      0.2952: real time      0.2953
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0850: real time      0.0851
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.2660: real time      2.2662

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3639068E+01  (-0.1373578E+01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3726098 magnetization 

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -353.79944650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.49958110
  PAW double counting   =       364.24576412     -365.79724522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.29305792
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.44719060 eV

  energy without entropy =      -19.44719060  energy(sigma->0) =      -19.44719060


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




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


    POTLOK:  cpu time      1.6346: real time      1.6346
    SETDIJ:  cpu time      0.1704: real time      0.1704
     EDDAV:  cpu time      0.2953: real time      0.2959
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0850
    MIXING:  cpu time      0.0793: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time      2.2646: real time      2.2652

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2761703E+00  (-0.7083513E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3560493 magnetization 

 Broyden mixing:
  rms(total) = 0.30049E+00    rms(broyden)= 0.30045E+00
  rms(prec ) = 0.33997E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8324
  1.2002  2.4646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -362.50485635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.04424804
  PAW double counting   =       498.44401507     -500.09855662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.75308426
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.17102029 eV

  energy without entropy =      -19.17102029  energy(sigma->0) =      -19.17102029


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




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


    POTLOK:  cpu time      1.6269: real time      1.6274
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.2921: real time      0.2921
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0856: real time      0.0856
    MIXING:  cpu time      0.0792: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time      2.2547: real time      2.2553

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1231693E+00  (-0.1340676E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3563789 magnetization 

 Broyden mixing:
  rms(total) = 0.41875E-01    rms(broyden)= 0.41855E-01
  rms(prec ) = 0.62754E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4448
  2.3414  1.1640  0.8289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -368.86373264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.50880840
  PAW double counting   =       697.79875314     -699.52628441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -104.66260931
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04785100 eV

  energy without entropy =      -19.04785100  energy(sigma->0) =      -19.04785100


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




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


    POTLOK:  cpu time      1.6251: real time      1.6255
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.4911: real time      0.4911
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0855
    MIXING:  cpu time      0.0803: real time      0.0803
    --------------------------------------------
      LOOP:  cpu time      2.4525: real time      2.4532

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1293745E-02  (-0.1400010E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3534190 magnetization 

 Broyden mixing:
  rms(total) = 0.24415E-01    rms(broyden)= 0.24385E-01
  rms(prec ) = 0.43306E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5376
  1.9792  1.9792  1.0960  1.0960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -369.63715422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54070543
  PAW double counting   =       690.39174998     -692.12209989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -103.91697238
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04655726 eV

  energy without entropy =      -19.04655726  energy(sigma->0) =      -19.04655726


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




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


    POTLOK:  cpu time      1.6214: real time      1.6214
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.2923: real time      0.2929
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0847: real time      0.0847
    MIXING:  cpu time      0.0805: real time      0.0805
    --------------------------------------------
      LOOP:  cpu time      2.2494: real time      2.2502

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2566297E-02  (-0.4054613E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3540715 magnetization 

 Broyden mixing:
  rms(total) = 0.13619E-01    rms(broyden)= 0.13618E-01
  rms(prec ) = 0.23487E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7311
  3.1646  2.3984  1.1861  0.9533  0.9533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -370.61244929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55854222
  PAW double counting   =       668.94747992     -670.66503554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.97487469
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04912356 eV

  energy without entropy =      -19.04912356  energy(sigma->0) =      -19.04912356


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




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


    POTLOK:  cpu time      1.6104: real time      1.6105
    SETDIJ:  cpu time      0.1703: real time      0.1706
     EDDAV:  cpu time      0.4945: real time      0.4945
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0861: real time      0.0861
    MIXING:  cpu time      0.0809: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time      2.4423: real time      2.4427

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1410148E-03  (-0.4631643E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3525487 magnetization 

 Broyden mixing:
  rms(total) = 0.74423E-02    rms(broyden)= 0.74294E-02
  rms(prec ) = 0.13572E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9795
  4.0082  2.6641  2.0692  1.1887  0.9735  0.9735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.56059828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.60530673
  PAW double counting   =       673.80756318     -675.53019288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.06827511
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.04898254 eV

  energy without entropy =      -19.04898254  energy(sigma->0) =      -19.04898254


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




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


    POTLOK:  cpu time      1.5943: real time      1.5943
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.4960: real time      0.4967
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0847: real time      0.0847
    MIXING:  cpu time      0.0814: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time      2.4270: real time      2.4277

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8012114E-02  (-0.2091155E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3523908 magnetization 

 Broyden mixing:
  rms(total) = 0.34396E-02    rms(broyden)= 0.34345E-02
  rms(prec ) = 0.57534E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9746
  4.3084  2.8004  2.4398  1.1714  1.1714  0.9654  0.9654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.80775758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.60050444
  PAW double counting   =       674.45682242     -676.18008500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.82369276
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05699465 eV

  energy without entropy =      -19.05699465  energy(sigma->0) =      -19.05699465


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




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


    POTLOK:  cpu time      1.5655: real time      1.5655
    SETDIJ:  cpu time      0.1703: real time      0.1703
     EDDAV:  cpu time      0.2971: real time      0.2975
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0859: real time      0.0859
    MIXING:  cpu time      0.0822: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time      2.2011: real time      2.2015

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2223434E-02  (-0.3214522E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3525433 magnetization 

 Broyden mixing:
  rms(total) = 0.35075E-02    rms(broyden)= 0.35074E-02
  rms(prec ) = 0.46694E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3078
  5.9853  3.6397  2.4493  2.2457  1.2160  0.9613  0.9613  1.0042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.79245950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59869826
  PAW double counting   =       677.75256715     -679.47647175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.83876607
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05921809 eV

  energy without entropy =      -19.05921809  energy(sigma->0) =      -19.05921809


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




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


    POTLOK:  cpu time      1.6170: real time      1.6176
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.2992: real time      0.2992
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0874: real time      0.0874
    MIXING:  cpu time      0.0827: real time      0.0827
    --------------------------------------------
      LOOP:  cpu time      2.2571: real time      2.2577

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1935491E-02  (-0.4115161E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3525053 magnetization 

 Broyden mixing:
  rms(total) = 0.76716E-03    rms(broyden)= 0.76692E-03
  rms(prec ) = 0.14227E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4115
  6.7588  3.7852  2.7688  2.4619  1.7999  1.2056  0.9629  0.9629  0.9978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.76923535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59352793
  PAW double counting   =       676.37614023     -678.09921523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.85958499
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06115358 eV

  energy without entropy =      -19.06115358  energy(sigma->0) =      -19.06115358


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




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


    POTLOK:  cpu time      1.6195: real time      1.6196
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.3987: real time      0.3987
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0869: real time      0.0869
    MIXING:  cpu time      0.0841: real time      0.0841
    --------------------------------------------
      LOOP:  cpu time      2.3602: real time      2.3604

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4813606E-03  (-0.7882995E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524494 magnetization 

 Broyden mixing:
  rms(total) = 0.77206E-03    rms(broyden)= 0.77123E-03
  rms(prec ) = 0.94282E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4701
  7.5885  4.4571  3.0208  2.3031  2.3031  1.2060  1.0493  0.9606  0.9606  0.8515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.76257337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59276737
  PAW double counting   =       675.55691057     -677.27981230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.86614103
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06163494 eV

  energy without entropy =      -19.06163494  energy(sigma->0) =      -19.06163494


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




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


    POTLOK:  cpu time      1.6427: real time      1.6427
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.3900: real time      0.3902
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0836: real time      0.0836
    MIXING:  cpu time      0.0845: real time      0.0845
    --------------------------------------------
      LOOP:  cpu time      2.3718: real time      2.3721

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8559349E-04  (-0.4406601E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524712 magnetization 

 Broyden mixing:
  rms(total) = 0.23507E-03    rms(broyden)= 0.23498E-03
  rms(prec ) = 0.36217E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6247
  8.2193  4.9814  3.4638  2.6954  2.3046  2.1035  1.2077  0.9666  0.9666  1.0237
  0.9388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.75782989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59269987
  PAW double counting   =       675.85539941     -677.57844521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87075854
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06172053 eV

  energy without entropy =      -19.06172053  energy(sigma->0) =      -19.06172053


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




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


    POTLOK:  cpu time      1.6283: real time      1.6287
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.2890: real time      0.2890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0841: real time      0.0841
    MIXING:  cpu time      0.0857: real time      0.0857
    --------------------------------------------
      LOOP:  cpu time      2.2583: real time      2.2586

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4697793E-04  (-0.2632182E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524726 magnetization 

 Broyden mixing:
  rms(total) = 0.97139E-04    rms(broyden)= 0.97133E-04
  rms(prec ) = 0.13835E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6142
  8.5127  5.2521  3.6199  2.9473  2.4257  2.2630  0.9706  0.9706  0.9985  0.9985
  1.2055  1.2055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.75343574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59226955
  PAW double counting   =       675.83553721     -677.55859918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87475317
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06176751 eV

  energy without entropy =      -19.06176751  energy(sigma->0) =      -19.06176751


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




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


    POTLOK:  cpu time      1.6191: real time      1.6191
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.2896: real time      0.2896
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0850: real time      0.0850
    MIXING:  cpu time      0.0860: real time      0.0860
    --------------------------------------------
      LOOP:  cpu time      2.2508: real time      2.2509

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6004261E-05  (-0.7100856E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524848 magnetization 

 Broyden mixing:
  rms(total) = 0.11311E-03    rms(broyden)= 0.11307E-03
  rms(prec ) = 0.13984E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5180
  8.5283  5.2762  3.7095  2.7036  2.3958  1.9888  1.9888  1.1906  0.9678  0.9678
  1.0725  1.0236  0.9204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.74977561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59208167
  PAW double counting   =       675.91565422     -677.63869846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87824916
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06177352 eV

  energy without entropy =      -19.06177352  energy(sigma->0) =      -19.06177352


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




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


    POTLOK:  cpu time      1.6323: real time      1.6327
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.4853: real time      0.4858
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0827: real time      0.0827
    MIXING:  cpu time      0.0868: real time      0.0868
    --------------------------------------------
      LOOP:  cpu time      2.4583: real time      2.4592

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1971564E-05  (-0.1781623E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524756 magnetization 

 Broyden mixing:
  rms(total) = 0.21929E-04    rms(broyden)= 0.21887E-04
  rms(prec ) = 0.44276E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5417
  8.6230  5.5135  4.0003  2.9408  2.4779  2.4224  2.2084  1.2285  0.9691  0.9691
  0.9477  0.9923  1.1452  1.1452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.75302080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59227614
  PAW double counting   =       675.87764170     -677.60068907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87519727
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06177549 eV

  energy without entropy =      -19.06177549  energy(sigma->0) =      -19.06177549


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




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


    POTLOK:  cpu time      1.6272: real time      1.6274
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.2893: real time      0.2893
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0826: real time      0.0826
    MIXING:  cpu time      0.0876: real time      0.0876
    --------------------------------------------
      LOOP:  cpu time      2.2580: real time      2.2582

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1311784E-05  (-0.5587376E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524776 magnetization 

 Broyden mixing:
  rms(total) = 0.14493E-04    rms(broyden)= 0.14489E-04
  rms(prec ) = 0.27362E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5584
  8.6570  5.6175  4.2606  3.1407  2.7342  2.3271  2.1518  2.1518  1.2148  1.2148
  0.9672  0.9672  1.0364  0.9676  0.9676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.75203800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59223117
  PAW double counting   =       675.87632207     -677.59936067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87614519
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06177680 eV

  energy without entropy =      -19.06177680  energy(sigma->0) =      -19.06177680


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




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


    POTLOK:  cpu time      1.6289: real time      1.6290
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.2889: real time      0.2889
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0820: real time      0.0820
    MIXING:  cpu time      0.0886: real time      0.0886
    --------------------------------------------
      LOOP:  cpu time      2.2598: real time      2.2600

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1376657E-05  (-0.4072094E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524777 magnetization 

 Broyden mixing:
  rms(total) = 0.73327E-05    rms(broyden)= 0.73316E-05
  rms(prec ) = 0.13965E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6021
  8.6700  5.7637  4.9943  3.6982  2.9216  2.5657  2.3442  1.7236  1.7236  0.9674
  0.9674  0.9715  0.9715  0.9971  1.1770  1.1770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.75206575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224613
  PAW double counting   =       675.88164736     -677.60469068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87612905
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06177818 eV

  energy without entropy =      -19.06177818  energy(sigma->0) =      -19.06177818


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




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


    POTLOK:  cpu time      1.5390: real time      1.5392
    SETDIJ:  cpu time      0.1701: real time      0.1701
     EDDAV:  cpu time      0.3701: real time      0.3701
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.0792: real time      2.0795

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4268664E-06  (-0.1189713E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3524777 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.55545182
  -Hartree energ DENC   =      -371.75200595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59224950
  PAW double counting   =       675.87391907     -677.59696359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.87619145
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06177860 eV

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


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




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

 val. band max:       -5.4481554500   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6449420500   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8032134000
 Fermi energy:        -5.2017351177

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2983      2.00000
      2     -12.0960      2.00000
      3     -12.0956      2.00000
      4      -5.4482      2.00000
      5      -0.6449      0.00000
      6       0.8405      0.00000
      7       0.9246      0.00000
      8       0.9307      0.00000


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


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


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


    CHARGE:  cpu time      0.0879: real time      0.0883
    FORLOC:  cpu time      0.1277: real time      0.1277
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1881: real time      0.1881
    FORCOR:  cpu time      1.6570: real time      1.6576
    FORHAR:  cpu time      0.4003: real time      0.4003
    MIXING:  cpu time      0.0899: real time      0.0899
    OFIELD:  cpu time      0.0000: real time      0.0000

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


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.763E+02 -.125E-06 0.831E+01   0.886E+02 -.401E-15 -.984E+01   -.901E+01 -.237E-07 0.982E+00   -.595E-04 0.116E-06 0.675E-05
   0.381E+02 -.661E+02 0.831E+01   -.443E+02 0.768E+02 -.984E+01   0.451E+01 -.780E+01 0.982E+00   0.289E-04 -.517E-04 0.713E-05
   0.381E+02 0.661E+02 0.831E+01   -.443E+02 -.768E+02 -.984E+01   0.451E+01 0.780E+01 0.982E+00   0.288E-04 0.517E-04 0.708E-05
   -.118E-01 -.102E-05 -.177E+02   0.140E-01 -.128E-13 0.295E+02   0.193E-02 -.766E-06 -.102E+02   -.722E-05 0.139E-05 0.370E-04
 -----------------------------------------------------------------------------------------------
   0.802E-03 -.122E-05 0.725E+01   0.283E-14 0.960E-15 -.355E-14   -.120E-02 -.777E-06 -.725E+01   -.898E-05 0.156E-05 0.580E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.343850      0.000000     -0.548622
      4.53013      5.81383      5.00000        -1.674030      2.899537     -0.548712
      4.53013      4.18617      5.00000        -1.674030     -2.899537     -0.548712
      5.00000      5.00000      5.11645         0.004211     -0.000000      1.646046
 -----------------------------------------------------------------------------------
    total drift:                               -0.000406     -0.000000     -0.000264


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



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

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


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


    POTLOK:  cpu time      1.8415: real time      1.8415


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


 stress matrix after NEB project (eV)
      3.83033     -0.00000      0.00035
     -0.00000      3.83912      0.00000
      0.00035      0.00000     -0.73200
  FORCES: max atom, RMS     1.646052    0.823026
  FORCE total and by dimension    1.646052    1.646046
  Stress total and by dimension    5.472305    3.839119


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


      MLFF:  cpu time      0.0022: real time      0.0029
    WAVPRE:  cpu time      0.3375: real time      0.3375
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0070: real time      0.0070
     LOOP+:  cpu time     48.0547: real time     48.0641


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




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


    POTLOK:  cpu time      1.6540: real time      1.6541
    SETDIJ:  cpu time      0.1699: real time      0.1699
     EDDAV:  cpu time      0.2925: real time      0.2934
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0883: real time      0.0883
    MIXING:  cpu time      0.0777: real time      0.0777
    --------------------------------------------
      LOOP:  cpu time      2.2825: real time      2.2834

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3505014E-02  (-0.2078574E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3522229 magnetization 

 Broyden mixing:
  rms(total) = 0.21989E-02    rms(broyden)= 0.21029E-02
  rms(prec ) = 0.26668E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.49250713
  -Hartree energ DENC   =      -371.72758985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59105998
  PAW double counting   =       675.87845222     -677.60149464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.83998003
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06528319 eV

  energy without entropy =      -19.06528319  energy(sigma->0) =      -19.06528319


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




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


    POTLOK:  cpu time      1.6372: real time      1.6372
    SETDIJ:  cpu time      0.1700: real time      0.1703
     EDDAV:  cpu time      0.3950: real time      0.3950
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0861: real time      0.0861
    MIXING:  cpu time      0.0785: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time      2.3669: real time      2.3672

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1677806E-06  (-0.1682619E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3522611 magnetization 

 Broyden mixing:
  rms(total) = 0.16076E-02    rms(broyden)= 0.16042E-02
  rms(prec ) = 0.20333E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8924
  0.8924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.49250713
  -Hartree energ DENC   =      -371.70856230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.58998591
  PAW double counting   =       675.81159716     -677.53430195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.85827096
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06528302 eV

  energy without entropy =      -19.06528302  energy(sigma->0) =      -19.06528302


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




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


    POTLOK:  cpu time      1.6456: real time      1.6462
    SETDIJ:  cpu time      0.1701: real time      0.1701
     EDDAV:  cpu time      0.3974: real time      0.3974
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0851
    MIXING:  cpu time      0.0786: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time      2.3769: real time      2.3775

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5191239E-05  (-0.8816248E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3522637 magnetization 

 Broyden mixing:
  rms(total) = 0.83225E-03    rms(broyden)= 0.83206E-03
  rms(prec ) = 0.10517E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4614
  1.0259  1.8968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.49250713
  -Hartree energ DENC   =      -371.70543996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.58979239
  PAW double counting   =       675.70465142     -677.42719857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.86135224
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06527783 eV

  energy without entropy =      -19.06527783  energy(sigma->0) =      -19.06527783


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




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


    POTLOK:  cpu time      1.6396: real time      1.6400
    SETDIJ:  cpu time      0.1703: real time      0.1703
     EDDAV:  cpu time      0.3934: real time      0.3938
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2033: real time      2.2041

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1729811E-06  (-0.7718204E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3522637 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.49250713
  -Hartree energ DENC   =      -371.70277488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.58961193
  PAW double counting   =       675.53626523     -677.25864512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.86400394
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.06527766 eV

  energy without entropy =      -19.06527766  energy(sigma->0) =      -19.06527766


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9049       2 -43.9055       3 -43.9055       4 -72.5107
 
 
 
 E-fermi :  -5.2000     XC(G=0):  -0.6463     alpha+bet : -0.1697

 val. band max:       -5.4503821437   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6423539428   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8080282009
 Fermi energy:        -5.2000194090

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2979      2.00000
      2     -12.0921      2.00000
      3     -12.0917      2.00000
      4      -5.4504      2.00000
      5      -0.6424      0.00000
      6       0.8453      0.00000
      7       0.9271      0.00000
      8       0.9329      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.366  -4.083   0.000  -0.002   0.016
 -4.083  -6.961   0.000  -0.003   0.031
  0.000   0.000  -0.325   0.000   0.000
 -0.002  -0.003   0.000  -0.326  -0.004
  0.016   0.031   0.000  -0.004  -0.294
 total augmentation occupancy for first ion, spin component:           1
  4.106  -0.787  -0.000   0.088  -0.737
 -0.787   0.178   0.000  -0.019   0.138
 -0.000   0.000   0.018  -0.000   0.000
  0.088  -0.019  -0.000   0.045  -0.011
 -0.737   0.138   0.000  -0.011   0.133


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


    CHARGE:  cpu time      0.0882: real time      0.0882
    FORLOC:  cpu time      0.1276: real time      0.1276
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1881: real time      0.1885
    FORCOR:  cpu time      1.6415: real time      1.6415
    FORHAR:  cpu time      0.3952: real time      0.3952
    MIXING:  cpu time      0.0793: real time      0.0793
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      82.40035    82.40119   -40.30907     0.00000    -0.00000     0.00119
  Hartree   131.13945   131.13966   109.42309    -0.00000    -0.00000     0.00087
  E(xc)     -31.49044   -31.49047   -31.90787     0.00000    -0.00000     0.00000
  Local    -275.46404  -275.46057  -167.68976     0.00000     0.00000    -0.00183
  n-local   -24.88135   -24.87861   -26.53398    -0.00000     0.00000     0.00036
  augment     1.19292     1.19286     2.17529     0.00000    -0.00000     0.00001
  Kinetic   120.68100   120.68259   153.88483     0.00000    -0.00000    -0.00024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.80875     3.81752    -0.72662     0.00000    -0.00000     0.00036
  in kB       6.10229     6.11635    -1.16418     0.00000    -0.00000     0.00057
  external pressure =        3.68 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
 -----------------------------------------------------------------------------------------------
   -.762E+02 -.189E-07 0.846E+01   0.886E+02 -.403E-15 -.100E+02   -.900E+01 -.315E-08 0.999E+00   0.450E-04 0.375E-08 -.538E-03
   0.381E+02 -.660E+02 0.846E+01   -.443E+02 0.767E+02 -.100E+02   0.450E+01 -.780E+01 0.999E+00   -.219E-04 0.386E-04 -.538E-03
   0.381E+02 0.660E+02 0.846E+01   -.443E+02 -.767E+02 -.100E+02   0.450E+01 0.780E+01 0.999E+00   -.219E-04 -.386E-04 -.538E-03
   -.118E-01 -.130E-06 -.180E+02   0.140E-01 0.257E-13 0.300E+02   0.195E-02 0.133E-06 -.104E+02   0.792E-06 0.138E-07 -.213E-02
 -----------------------------------------------------------------------------------------------
   0.766E-03 -.132E-06 0.738E+01   0.635E-15 -.308E-14 -.355E-14   -.118E-02 0.129E-06 -.738E+01   0.191E-05 0.199E-07 -.375E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.327955     -0.000000     -0.555664
      4.53013      5.81383      5.00000        -1.666079      2.885760     -0.555763
      4.53013      4.18617      5.00000        -1.666079     -2.885760     -0.555763
      5.00000      5.00000      5.11857         0.004204      0.000000      1.667189
 -----------------------------------------------------------------------------------
    total drift:                               -0.000410      0.000000     -0.002034


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.06527766 eV

  energy  without entropy=      -19.06527766  energy(sigma->0) =      -19.06527766
 d Force = 0.3501604E-02[ 0.352E-02, 0.348E-02]  d Energy = 0.3499056E-02 0.255E-05
 d Force = 0.6294446E-01[ 0.635E-01, 0.624E-01]  d Ewald  = 0.6294469E-01-0.230E-06
 


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


    POTLOK:  cpu time      1.8152: real time      1.8152


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


 stress matrix after NEB project (eV)
      3.80875      0.00000      0.00036
      0.00000      3.81752     -0.00000
      0.00036     -0.00000     -0.72662
  FORCES: max atom, RMS     1.667195    0.833597
  FORCE total and by dimension    1.667195    1.667189
  Stress total and by dimension    5.441323    3.817522


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


      MLFF:  cpu time      0.0166: real time      0.0172
    WAVPRE:  cpu time      0.3362: real time      0.3365
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0068: real time      0.0068
     LOOP+:  cpu time     16.4040: real time     16.4093


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




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


    POTLOK:  cpu time      1.6533: real time      1.6533
    SETDIJ:  cpu time      0.1702: real time      0.1708
     EDDAV:  cpu time      0.2964: real time      0.2964
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0865: real time      0.0865
    MIXING:  cpu time      0.0779: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time      2.2844: real time      2.2850

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6454066E-02  (-0.7160635E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3527459 magnetization 

 Broyden mixing:
  rms(total) = 0.40509E-02    rms(broyden)= 0.38735E-02
  rms(prec ) = 0.49151E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.60846687
  -Hartree energ DENC   =      -371.74607202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59170147
  PAW double counting   =       675.49087204     -677.21321976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.93233435
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05882376 eV

  energy without entropy =      -19.05882376  energy(sigma->0) =      -19.05882376


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




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


    POTLOK:  cpu time      1.6351: real time      1.6354
    SETDIJ:  cpu time      0.1706: real time      0.1706
     EDDAV:  cpu time      0.3928: real time      0.3929
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0830: real time      0.0830
    MIXING:  cpu time      0.0783: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time      2.3599: real time      2.3602

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2169115E-05  (-0.5375865E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3526774 magnetization 

 Broyden mixing:
  rms(total) = 0.29716E-02    rms(broyden)= 0.29650E-02
  rms(prec ) = 0.37299E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9271
  0.9271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.60846687
  -Hartree energ DENC   =      -371.77933914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59359982
  PAW double counting   =       675.62087022     -677.34384799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.90033338
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05882160 eV

  energy without entropy =      -19.05882160  energy(sigma->0) =      -19.05882160


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




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


    POTLOK:  cpu time      1.5992: real time      1.5994
    SETDIJ:  cpu time      0.1706: real time      0.1706
     EDDAV:  cpu time      0.3845: real time      0.3851
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0830: real time      0.0830
    MIXING:  cpu time      0.0788: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time      2.3162: real time      2.3170

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9924630E-05  (-0.3416583E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3526628 magnetization 

 Broyden mixing:
  rms(total) = 0.14376E-02    rms(broyden)= 0.14372E-02
  rms(prec ) = 0.17898E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4506
  1.0387  1.8626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.60846687
  -Hartree energ DENC   =      -371.78815024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59412347
  PAW double counting   =       675.82558947     -677.54889050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.89171274
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05881167 eV

  energy without entropy =      -19.05881167  energy(sigma->0) =      -19.05881167


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




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


    POTLOK:  cpu time      1.5967: real time      1.5967
    SETDIJ:  cpu time      0.1705: real time      0.1710
     EDDAV:  cpu time      0.3853: real time      0.3853
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0831: real time      0.0831
    MIXING:  cpu time      0.0783: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time      2.3141: real time      2.3146

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2541576E-05  (-0.2213604E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3526555 magnetization 

 Broyden mixing:
  rms(total) = 0.40999E-03    rms(broyden)= 0.40990E-03
  rms(prec ) = 0.51697E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7048
  1.0121  2.2480  1.8542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.60846687
  -Hartree energ DENC   =      -371.79263338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59442972
  PAW double counting   =       676.10016157     -677.82373060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.88727039
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05881421 eV

  energy without entropy =      -19.05881421  energy(sigma->0) =      -19.05881421


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




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


    POTLOK:  cpu time      1.5465: real time      1.5468
    SETDIJ:  cpu time      0.1704: real time      0.1704
     EDDAV:  cpu time      0.3781: real time      0.3781
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.0950: real time      2.0954

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9348150E-06  (-0.1837683E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3526555 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       124.60846687
  -Hartree energ DENC   =      -371.79112007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59436029
  PAW double counting   =       676.25329871     -677.97692983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.88865124
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.05881328 eV

  energy without entropy =      -19.05881328  energy(sigma->0) =      -19.05881328


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9115       2 -43.9128       3 -43.9127       4 -72.5103
 
 
 
 E-fermi :  -5.2016     XC(G=0):  -0.6541     alpha+bet : -0.1697

 val. band max:       -5.4465756037   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6434866187   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8030889850
 Fermi energy:        -5.2015827379

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2990      2.00000
      2     -12.0998      2.00000
      3     -12.0990      2.00000
      4      -5.4466      2.00000
      5      -0.6435      0.00000
      6       0.8296      0.00000
      7       0.9252      0.00000
      8       0.9312      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.366  -4.083  -0.000  -0.002   0.016
 -4.083  -6.961  -0.000  -0.003   0.031
 -0.000  -0.000  -0.325   0.000  -0.000
 -0.002  -0.003   0.000  -0.326  -0.004
  0.016   0.031  -0.000  -0.004  -0.294
 total augmentation occupancy for first ion, spin component:           1
  4.107  -0.787   0.000   0.086  -0.738
 -0.787   0.177  -0.000  -0.018   0.138
  0.000  -0.000   0.018   0.000  -0.000
  0.086  -0.018   0.000   0.046  -0.011
 -0.738   0.138  -0.000  -0.011   0.133


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


    CHARGE:  cpu time      0.0888: real time      0.0888
    FORLOC:  cpu time      0.1276: real time      0.1276
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1877: real time      0.1877
    FORCOR:  cpu time      1.6391: real time      1.6391
    FORHAR:  cpu time      0.3920: real time      0.3923
    MIXING:  cpu time      0.0797: real time      0.0797
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      82.56768    82.57807   -40.53732    -0.00021    -0.00002     0.00153
  Hartree   131.18958   131.19060   109.41612    -0.00002     0.00000     0.00076
  E(xc)     -31.49506   -31.49507   -31.91371    -0.00000     0.00000    -0.00000
  Local    -275.62174  -275.62488  -167.52929     0.00015     0.00000    -0.00180
  n-local   -24.90237   -24.89989   -26.55197     0.00001     0.00000     0.00032
  augment     1.19265     1.19252     2.17877     0.00000     0.00000     0.00001
  Kinetic   120.68765   120.68817   153.97101     0.00002    -0.00000    -0.00016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.84925     3.86038    -0.73552    -0.00005    -0.00001     0.00067
  in kB       6.16719     6.18502    -1.17843    -0.00008    -0.00002     0.00107
  external pressure =        3.72 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.763E+02 0.915E-04 0.818E+01   0.887E+02 -.101E-03 -.969E+01   -.902E+01 0.138E-04 0.967E+00   0.421E-03 -.238E-07 0.590E-03
   0.382E+02 -.661E+02 0.819E+01   -.444E+02 0.768E+02 -.970E+01   0.451E+01 -.781E+01 0.967E+00   -.207E-03 0.367E-03 0.589E-03
   0.382E+02 0.661E+02 0.819E+01   -.444E+02 -.768E+02 -.970E+01   0.451E+01 0.781E+01 0.967E+00   -.207E-03 -.368E-03 0.589E-03
   -.132E-01 0.583E-04 -.174E+02   0.173E-01 -.146E-03 0.291E+02   0.274E-02 -.361E-04 -.100E+02   0.262E-04 0.766E-06 0.348E-02
 -----------------------------------------------------------------------------------------------
   -.770E-03 0.672E-04 0.714E+01   0.325E-14 0.128E-14 -.355E-14   0.320E-03 -.675E-04 -.714E+01   0.339E-04 0.443E-06 0.525E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.355194      0.000004     -0.541826
      4.53013      5.81383      5.00000        -1.681128      2.911663     -0.542311
      4.53013      4.18617      5.00000        -1.681064     -2.911544     -0.542291
      4.99997      5.00000      5.11464         0.006998     -0.000123      1.626429
 -----------------------------------------------------------------------------------
    total drift:                               -0.000416      0.000000     -0.000470


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.05881328 eV

  energy  without entropy=      -19.05881328  energy(sigma->0) =      -19.05881328
 d Force =-0.6460232E-02[-0.638E-02,-0.654E-02]  d Energy =-0.6464380E-02 0.415E-05
 d Force =-0.1159583E+00[-0.114E+00,-0.118E+00]  d Ewald  =-0.1159597E+00 0.146E-05
 


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


    POTLOK:  cpu time      1.8163: real time      1.8169


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


 stress matrix after NEB project (eV)
      3.84925     -0.00005      0.00067
     -0.00005      3.86038     -0.00001
      0.00067     -0.00001     -0.73552
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    5.500937    3.860384


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     15.8872: real time     15.8940
    4ORBIT:  cpu time      0.0000: real time      0.0000

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

   base                                    :      30000. kBytes
   nonl-proj                               :       3463. kBytes
   fftplans                                :      94700. kBytes
   grid                                    :     169030. kBytes
   one-center                              :         12. kBytes
   wavefun                                 :       2311. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       82.143
                            User time (sec):       76.716
                          System time (sec):        5.428
                         Elapsed time (sec):       82.524
  
                   Maximum memory used (kb):      666596.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2017833
                          Major page faults:            1
                 Voluntary context switches:          791
