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


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


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

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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.594  0.500  0.500-   4 0.97
   2  0.453  0.581  0.500-   4 0.97
   3  0.453  0.419  0.500-   4 0.97
   4  0.500  0.500  0.525-   2 0.97   3 0.97   1 0.97
 

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


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

                                     Primitive cell                                     

  volume of cell :    1000.0000

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

  position of ions in fractional coordinates (direct lattice)
     0.593973088  0.500000000  0.500000000
     0.453013456  0.581383082  0.500000000
     0.453013456  0.418616918  0.500000000
     0.500000000  0.500000000  0.524664746

  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  0.52466475
 
 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  5.24664746
 


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


 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      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 33   NGZ = 33
  (NGX  =140   NGY  =140   NGZ  =140)
  gives a total of  35937 points

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


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


 Maximum index for augmentation-charges         4100 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0015: real time      0.0015


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




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


    POTLOK:  cpu time      1.6748: real time      1.6750
    SETDIJ:  cpu time      0.1703: real time      0.1703
     EDDAV:  cpu time      0.4290: real time      0.4290
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2743: real time      2.2745

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2681052E+02  (-0.2006614E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -323.92783663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.79130995
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.76780322
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        26.81051627 eV

  energy without entropy =       26.81051627  energy(sigma->0) =       26.81051627


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




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


     EDDAV:  cpu time      0.3931: real time      0.3932
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3932: real time      0.3933

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4732866E+02  (-0.4732866E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -323.92783663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.79130995
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -143.09646467
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.51814518 eV

  energy without entropy =      -20.51814518  energy(sigma->0) =      -20.51814518


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




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


     EDDAV:  cpu time      0.2911: real time      0.2912
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2912: real time      0.2913

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2449822E+01  (-0.2449822E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -323.92783663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.79130995
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.54628701
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.96796752 eV

  energy without entropy =      -22.96796752  energy(sigma->0) =      -22.96796752


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




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


     EDDAV:  cpu time      0.4928: real time      0.4929
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4929: real time      0.4930

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2290789E-01  (-0.2290789E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -323.92783663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.79130995
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.56919489
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.99087540 eV

  energy without entropy =      -22.99087540  energy(sigma->0) =      -22.99087540


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




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


     EDDAV:  cpu time      0.3897: real time      0.3900
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0962: real time      0.0963
    MIXING:  cpu time      0.0780: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time      0.5641: real time      0.5643

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2673269E-05  (-0.2673266E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.4432831 magnetization 

 Broyden mixing:
  rms(total) = 0.99578E+00    rms(broyden)= 0.99464E+00
  rms(prec ) = 0.13609E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -323.92783663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.79130995
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.56919757
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.99087808 eV

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


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




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


    POTLOK:  cpu time      1.6361: real time      1.6365
    SETDIJ:  cpu time      0.1708: real time      0.1709
     EDDAV:  cpu time      0.2955: real time      0.2955
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0853: real time      0.0856
    MIXING:  cpu time      0.0787: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time      2.2666: real time      2.2672

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3301576E+01  (-0.1301970E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3502011 magnetization 

 Broyden mixing:
  rms(total) = 0.44994E+00    rms(broyden)= 0.44975E+00
  rms(prec ) = 0.53311E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0289
  1.0289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -350.10751215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.30557719
  PAW double counting   =       356.67140901     -358.19212674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.29911325
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.68930231 eV

  energy without entropy =      -19.68930231  energy(sigma->0) =      -19.68930231


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




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


    POTLOK:  cpu time      1.6332: real time      1.6335
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.3948: real time      0.3953
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0805: real time      0.0805
    MIXING:  cpu time      0.0788: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time      2.3581: real time      2.3590

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2515504E+00  (-0.5161989E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3366409 magnetization 

 Broyden mixing:
  rms(total) = 0.29276E+00    rms(broyden)= 0.29271E+00
  rms(prec ) = 0.33396E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8601
  1.1710  2.5492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -357.91291298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79860693
  PAW double counting   =       477.58981764     -479.19349209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65223499
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43775187 eV

  energy without entropy =      -19.43775187  energy(sigma->0) =      -19.43775187


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




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


    POTLOK:  cpu time      1.6092: real time      1.6099
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.2929: real time      0.2929
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0805: real time      0.0805
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.2327: real time      2.2335

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1286836E+00  (-0.1541281E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3365849 magnetization 

 Broyden mixing:
  rms(total) = 0.52904E-01    rms(broyden)= 0.52894E-01
  rms(prec ) = 0.70425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4276
  2.3563  1.1499  0.7766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -364.68020417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.29436617
  PAW double counting   =       669.74866978     -671.41695057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -103.18741306
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30906823 eV

  energy without entropy =      -19.30906823  energy(sigma->0) =      -19.30906823


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




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


    POTLOK:  cpu time      1.6094: real time      1.6098
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.4894: real time      0.4894
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0856
    MIXING:  cpu time      0.0798: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time      2.4357: real time      2.4363

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2061608E-03  (-0.9423211E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3343024 magnetization 

 Broyden mixing:
  rms(total) = 0.28850E-01    rms(broyden)= 0.28834E-01
  rms(prec ) = 0.47314E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5864
  2.0640  2.0640  1.1088  1.1088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -365.07344779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.30044074
  PAW double counting   =       656.02209051     -657.68978863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.80103285
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.30927439 eV

  energy without entropy =      -19.30927439  energy(sigma->0) =      -19.30927439


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




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


    POTLOK:  cpu time      1.6140: real time      1.6143
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.2912: real time      0.2919
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0854
    MIXING:  cpu time      0.0802: real time      0.0803
    --------------------------------------------
      LOOP:  cpu time      2.2425: real time      2.2436

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2740088E-02  (-0.4153316E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3345365 magnetization 

 Broyden mixing:
  rms(total) = 0.12715E-01    rms(broyden)= 0.12714E-01
  rms(prec ) = 0.22616E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7399
  3.2196  2.4048  1.1609  0.9570  0.9570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -366.11926201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.31957001
  PAW double counting   =       632.86496036     -634.52097006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.78877639
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31201448 eV

  energy without entropy =      -19.31201448  energy(sigma->0) =      -19.31201448


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




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


    POTLOK:  cpu time      1.6239: real time      1.6246
    SETDIJ:  cpu time      0.1716: real time      0.1717
     EDDAV:  cpu time      0.2992: real time      0.2992
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0882: real time      0.0882
    MIXING:  cpu time      0.0810: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time      2.2639: real time      2.2648

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8008643E-03  (-0.4198643E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3331877 magnetization 

 Broyden mixing:
  rms(total) = 0.95874E-02    rms(broyden)= 0.95808E-02
  rms(prec ) = 0.15147E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8797
  3.8261  2.5541  1.7116  1.1926  0.9971  0.9971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -366.99110174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.36012979
  PAW double counting   =       635.52692459     -637.18648596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.95474565
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31281535 eV

  energy without entropy =      -19.31281535  energy(sigma->0) =      -19.31281535


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




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


    POTLOK:  cpu time      1.6212: real time      1.6219
    SETDIJ:  cpu time      0.1718: real time      0.1719
     EDDAV:  cpu time      0.2959: real time      0.2960
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0893: real time      0.0893
    MIXING:  cpu time      0.0813: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time      2.2596: real time      2.2604

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7731691E-02  (-0.2311074E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332608 magnetization 

 Broyden mixing:
  rms(total) = 0.35416E-02    rms(broyden)= 0.35402E-02
  rms(prec ) = 0.61438E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9933
  4.4391  3.0488  2.3830  1.1579  0.9854  0.9854  0.9536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.21362148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35526785
  PAW double counting   =       637.61121996     -639.27160648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.73427050
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32054704 eV

  energy without entropy =      -19.32054704  energy(sigma->0) =      -19.32054704


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




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


    POTLOK:  cpu time      1.6305: real time      1.6315
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.4941: real time      0.4944
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0885: real time      0.0885
    MIXING:  cpu time      0.0822: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time      2.4663: real time      2.4676

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2473611E-02  (-0.4831132E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332512 magnetization 

 Broyden mixing:
  rms(total) = 0.45341E-02    rms(broyden)= 0.45330E-02
  rms(prec ) = 0.56401E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2022
  5.2597  2.9579  2.9579  2.3551  1.1986  0.9996  0.9996  0.8889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.20765598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.35355179
  PAW double counting   =       641.18036662     -642.84167256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.74007413
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32302065 eV

  energy without entropy =      -19.32302065  energy(sigma->0) =      -19.32302065


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




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


    POTLOK:  cpu time      1.6173: real time      1.6176
    SETDIJ:  cpu time      0.1715: real time      0.1721
     EDDAV:  cpu time      0.2954: real time      0.2954
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0882: real time      0.0882
    MIXING:  cpu time      0.0827: real time      0.0827
    --------------------------------------------
      LOOP:  cpu time      2.2553: real time      2.2562

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2178764E-02  (-0.4469429E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3333273 magnetization 

 Broyden mixing:
  rms(total) = 0.19847E-02    rms(broyden)= 0.19845E-02
  rms(prec ) = 0.24674E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2163
  6.3156  3.7577  2.4711  2.0765  1.3117  1.0008  1.0008  0.9156  1.0972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.14944970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34624507
  PAW double counting   =       638.57193656     -640.23161599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79477898
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32519941 eV

  energy without entropy =      -19.32519941  energy(sigma->0) =      -19.32519941


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




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


    POTLOK:  cpu time      1.6079: real time      1.6086
    SETDIJ:  cpu time      0.1712: real time      0.1713
     EDDAV:  cpu time      0.3945: real time      0.3945
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0883: real time      0.0883
    MIXING:  cpu time      0.0831: real time      0.0831
    --------------------------------------------
      LOOP:  cpu time      2.3452: real time      2.3459

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1121026E-03  (-0.3525544E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332380 magnetization 

 Broyden mixing:
  rms(total) = 0.60824E-03    rms(broyden)= 0.60764E-03
  rms(prec ) = 0.11295E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3530
  7.1738  4.0799  3.0192  2.3686  1.4243  1.4243  1.1620  0.9991  0.9991  0.8798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.16036844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34695777
  PAW double counting   =       639.27315385     -640.93343213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.78408618
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32531151 eV

  energy without entropy =      -19.32531151  energy(sigma->0) =      -19.32531151


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




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


    POTLOK:  cpu time      1.6152: real time      1.6158
    SETDIJ:  cpu time      0.1703: real time      0.1703
     EDDAV:  cpu time      0.3855: real time      0.3859
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0844: real time      0.0844
    MIXING:  cpu time      0.0842: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time      2.3397: real time      2.3407

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2997473E-03  (-0.2498035E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332745 magnetization 

 Broyden mixing:
  rms(total) = 0.76558E-03    rms(broyden)= 0.76557E-03
  rms(prec ) = 0.88979E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4236
  7.8337  4.4200  3.1574  2.7072  2.3034  1.1762  0.8743  1.0044  1.0044  1.0892
  1.0892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.14339780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34569508
  PAW double counting   =       638.68200155     -640.34206126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.80031246
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32561126 eV

  energy without entropy =      -19.32561126  energy(sigma->0) =      -19.32561126


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




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


    POTLOK:  cpu time      1.6149: real time      1.6151
    SETDIJ:  cpu time      0.1703: real time      0.1708
     EDDAV:  cpu time      0.2871: real time      0.2872
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0846: real time      0.0846
    MIXING:  cpu time      0.0852: real time      0.0852
    --------------------------------------------
      LOOP:  cpu time      2.2422: real time      2.2430

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7237983E-04  (-0.7350311E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332232 magnetization 

 Broyden mixing:
  rms(total) = 0.39337E-03    rms(broyden)= 0.39317E-03
  rms(prec ) = 0.46648E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5115
  8.4092  4.9086  3.3449  2.5864  2.2607  2.2607  1.2478  1.2478  1.0050  1.0050
  0.9876  0.8747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15734276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34650879
  PAW double counting   =       638.88472121     -640.54506223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.78697227
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32568364 eV

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


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




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


    POTLOK:  cpu time      1.6168: real time      1.6173
    SETDIJ:  cpu time      0.1701: real time      0.1701
     EDDAV:  cpu time      0.3840: real time      0.3840
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0851
    MIXING:  cpu time      0.0861: real time      0.0861
    --------------------------------------------
      LOOP:  cpu time      2.3422: real time      2.3427

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1835879E-04  (-0.1908561E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332440 magnetization 

 Broyden mixing:
  rms(total) = 0.83439E-04    rms(broyden)= 0.83399E-04
  rms(prec ) = 0.11985E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4004
  8.4639  5.1124  3.4503  2.4393  2.4393  1.8886  1.2461  1.2461  1.1088  1.0038
  1.0038  0.8787  0.9239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15001639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34614640
  PAW double counting   =       638.99530846     -640.65556512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79403897
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32570200 eV

  energy without entropy =      -19.32570200  energy(sigma->0) =      -19.32570200


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




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


    POTLOK:  cpu time      1.6325: real time      1.6332
    SETDIJ:  cpu time      0.1708: real time      0.1709
     EDDAV:  cpu time      0.3888: real time      0.3894
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0845: real time      0.0845
    MIXING:  cpu time      0.0872: real time      0.0872
    --------------------------------------------
      LOOP:  cpu time      2.3638: real time      2.3652

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2858598E-05  (-0.1249803E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332455 magnetization 

 Broyden mixing:
  rms(total) = 0.92941E-04    rms(broyden)= 0.92927E-04
  rms(prec ) = 0.11000E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5042
  8.5996  5.3829  3.8925  2.8363  2.8363  2.4046  1.5339  1.5339  1.2087  1.0035
  1.0035  0.8808  0.9714  0.9714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15222124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34630464
  PAW double counting   =       639.06250095     -640.72279083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79196199
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32570486 eV

  energy without entropy =      -19.32570486  energy(sigma->0) =      -19.32570486


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




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


    POTLOK:  cpu time      1.6125: real time      1.6127
    SETDIJ:  cpu time      0.1703: real time      0.1705
     EDDAV:  cpu time      0.2868: real time      0.2868
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0851
    MIXING:  cpu time      0.0873: real time      0.0873
    --------------------------------------------
      LOOP:  cpu time      2.2421: real time      2.2426

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3542345E-05  (-0.2713779E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332445 magnetization 

 Broyden mixing:
  rms(total) = 0.38641E-04    rms(broyden)= 0.38640E-04
  rms(prec ) = 0.47075E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4103
  8.6632  5.5142  3.9978  3.0750  2.4360  2.2738  1.5711  1.5711  1.2286  1.0041
  1.0041  1.0702  0.8782  0.9335  0.9335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15150868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34622517
  PAW double counting   =       639.00034908     -640.66062477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79261282
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32570840 eV

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


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




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


    POTLOK:  cpu time      1.6100: real time      1.6108
    SETDIJ:  cpu time      0.1703: real time      0.1703
     EDDAV:  cpu time      0.4766: real time      0.4766
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2569: real time      2.2578

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4606950E-06  (-0.1233456E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3332445 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.79070162
  -Hartree energ DENC   =      -367.15156896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34625021
  PAW double counting   =       639.02830663     -640.68859555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.79256480
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32570886 eV

  energy without entropy =      -19.32570886  energy(sigma->0) =      -19.32570886


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




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

 val. band max:       -5.6633941261   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6949208351   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9684732910
 Fermi energy:        -5.3616098955

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2478      2.00000
      2     -11.7427      2.00000
      3     -11.7424      2.00000
      4      -5.6634      2.00000
      5      -0.6949      0.00000
      6       0.8082      0.00000
      7       0.9144      0.00000
      8       0.9222      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.363  -4.078  -0.000  -0.003   0.014
 -4.078  -6.951  -0.000  -0.007   0.029
 -0.000  -0.000  -0.327  -0.000  -0.000
 -0.003  -0.007  -0.000  -0.327  -0.007
  0.014   0.029  -0.000  -0.007  -0.299
 total augmentation occupancy for first ion, spin component:           1
  4.049  -0.793   0.000   0.167  -0.668
 -0.793   0.182   0.000  -0.036   0.129
  0.000   0.000   0.017   0.000  -0.000
  0.167  -0.036   0.000   0.042  -0.020
 -0.668   0.129  -0.000  -0.020   0.112


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


    CHARGE:  cpu time      0.0884: real time      0.0886
    FORLOC:  cpu time      0.1281: real time      0.1281
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1868: real time      0.1869
    FORCOR:  cpu time      1.6544: real time      1.6548
    FORHAR:  cpu time      0.4017: real time      0.4017
    MIXING:  cpu time      0.0892: real time      0.0892
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      74.15080    74.15164   -29.51177     0.00000    -0.00000     0.00247
  Hartree   128.68700   128.68740   109.77695    -0.00000     0.00000     0.00175
  E(xc)     -31.25355   -31.25356   -31.61045    -0.00000    -0.00000    -0.00000
  Local    -267.60867  -267.60600  -175.35222     0.00000     0.00000    -0.00385
  n-local   -23.83688   -23.83447   -25.65072     0.00000     0.00000     0.00040
  augment     1.20291     1.20286     2.02219    -0.00000    -0.00000     0.00001
  Kinetic   120.42796   120.42876   149.70663    -0.00000    -0.00000    -0.00030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.00044     2.00748    -0.38853    -0.00000     0.00000     0.00047
  in kB       3.20506     3.21634    -0.62249    -0.00000     0.00000     0.00075
  external pressure =        1.93 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.726E+02 -.134E-06 0.167E+02   0.827E+02 -.401E-15 -.193E+02   -.815E+01 -.242E-07 0.191E+01   0.101E-04 0.109E-06 -.368E-04
   0.363E+02 -.628E+02 0.167E+02   -.414E+02 0.716E+02 -.193E+02   0.407E+01 -.705E+01 0.191E+01   -.547E-05 0.816E-05 -.364E-04
   0.363E+02 0.628E+02 0.167E+02   -.414E+02 -.716E+02 -.193E+02   0.407E+01 0.705E+01 0.191E+01   -.560E-05 -.816E-05 -.365E-04
   -.120E-01 -.116E-05 -.353E+02   0.140E-01 -.257E-13 0.579E+02   0.169E-02 -.487E-06 -.205E+02   -.109E-04 0.142E-05 -.496E-03
 -----------------------------------------------------------------------------------------------
   0.696E-03 -.129E-05 0.148E+02   -.233E-13 0.233E-14 0.711E-14   -.108E-02 -.484E-06 -.148E+02   -.118E-04 0.152E-05 -.606E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         2.016127      0.000000     -0.692645
      4.53013      5.81383      5.00000        -1.009907      1.749116     -0.692988
      4.53013      4.18617      5.00000        -1.009907     -1.749116     -0.692989
      5.00000      5.00000      5.24665         0.003687     -0.000000      2.078622
 -----------------------------------------------------------------------------------
    total drift:                               -0.000396     -0.000000      0.000232


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32570886 eV

  energy  without entropy=      -19.32570886  energy(sigma->0) =      -19.32570886
 


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


    POTLOK:  cpu time      1.8403: real time      1.8405


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


 stress matrix after NEB project (eV)
      2.00044     -0.00000      0.00047
     -0.00000      2.00748      0.00000
      0.00047      0.00000     -0.38853
  FORCES: max atom, RMS     2.078625    1.039313
  FORCE total and by dimension    2.078625    2.078622
  Stress total and by dimension    2.860538    2.007478


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


      MLFF:  cpu time      0.0051: real time      0.0059
    WAVPRE:  cpu time      0.3375: real time      0.3376
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0067: real time      0.0067
     LOOP+:  cpu time     48.0494: real time     48.0669


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




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


    POTLOK:  cpu time      1.6514: real time      1.6518
    SETDIJ:  cpu time      0.1706: real time      0.1706
     EDDAV:  cpu time      0.2938: real time      0.2946
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0871: real time      0.0872
    MIXING:  cpu time      0.0776: real time      0.0776
    --------------------------------------------
      LOOP:  cpu time      2.2806: real time      2.2820

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2773590E-02  (-0.8092766E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3329331 magnetization 

 Broyden mixing:
  rms(total) = 0.16712E-02    rms(broyden)= 0.16266E-02
  rms(prec ) = 0.20065E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.71326706
  -Hartree energ DENC   =      -367.12118371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34481697
  PAW double counting   =       639.01719688     -640.67747694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.74686424
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32848199 eV

  energy without entropy =      -19.32848199  energy(sigma->0) =      -19.32848199


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




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


    POTLOK:  cpu time      1.6416: real time      1.6420
    SETDIJ:  cpu time      0.1709: real time      0.1712
     EDDAV:  cpu time      0.3931: real time      0.3932
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0881: real time      0.0882
    MIXING:  cpu time      0.0784: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time      2.3722: real time      2.3730

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1451803E-05  (-0.7926871E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3329804 magnetization 

 Broyden mixing:
  rms(total) = 0.10144E-02    rms(broyden)= 0.10120E-02
  rms(prec ) = 0.12434E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9664
  0.9664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.71326706
  -Hartree energ DENC   =      -367.09745741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34345929
  PAW double counting   =       638.91531498     -640.57519541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.76963103
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32848054 eV

  energy without entropy =      -19.32848054  energy(sigma->0) =      -19.32848054


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




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


    POTLOK:  cpu time      1.6402: real time      1.6406
    SETDIJ:  cpu time      0.1711: real time      0.1712
     EDDAV:  cpu time      0.3930: real time      0.3930
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0852
    MIXING:  cpu time      0.0788: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time      2.3684: real time      2.3689

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1464584E-05  (-0.2837960E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3329851 magnetization 

 Broyden mixing:
  rms(total) = 0.57181E-03    rms(broyden)= 0.57168E-03
  rms(prec ) = 0.68343E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5019
  1.0638  1.9400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.71326706
  -Hartree energ DENC   =      -367.09311757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34318327
  PAW double counting   =       638.78398785     -640.44368299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.77387869
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32847907 eV

  energy without entropy =      -19.32847907  energy(sigma->0) =      -19.32847907


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




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


    POTLOK:  cpu time      1.6401: real time      1.6409
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.3915: real time      0.3918
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0736: real time      0.0737
    MIXING:  cpu time      0.0786: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time      2.3550: real time      2.3563

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1325195E-05  (-0.2612540E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3329864 magnetization 

 Broyden mixing:
  rms(total) = 0.14463E-03    rms(broyden)= 0.14460E-03
  rms(prec ) = 0.17649E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5916
  2.1809  1.0002  1.5938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.71326706
  -Hartree energ DENC   =      -367.08958905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34294170
  PAW double counting   =       638.59560212     -640.25510307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.77736116
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32848040 eV

  energy without entropy =      -19.32848040  energy(sigma->0) =      -19.32848040


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




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time      1.5102: real time      1.5105
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.4638: real time      0.4641
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1447: real time      2.1453

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2833167E-07  (-0.2622340E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3329864 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.71326706
  -Hartree energ DENC   =      -367.08957245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34293500
  PAW double counting   =       638.53940620     -640.19886933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.77740885
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32848037 eV

  energy without entropy =      -19.32848037  energy(sigma->0) =      -19.32848037


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.5878       2 -43.5881       3 -43.5881       4 -72.5694
 
 
 
 E-fermi :  -5.4354     XC(G=0):  -0.6438     alpha+bet : -0.1697

 val. band max:       -5.6663200397   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6913395659   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9749804739
 Fermi energy:        -5.4353634340

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2468      2.00000
      2     -11.7379      2.00000
      3     -11.7376      2.00000
      4      -5.6663      2.00000
      5      -0.6913      0.00000
      6       0.8007      0.00000
      7       0.9179      0.00000
      8       0.9253      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.363  -4.078  -0.000  -0.003   0.014
 -4.078  -6.951  -0.000  -0.007   0.029
 -0.000  -0.000  -0.327  -0.000  -0.000
 -0.003  -0.007  -0.000  -0.327  -0.007
  0.014   0.029  -0.000  -0.007  -0.299
 total augmentation occupancy for first ion, spin component:           1
  4.048  -0.793   0.000   0.167  -0.667
 -0.793   0.182  -0.000  -0.036   0.129
  0.000  -0.000   0.017   0.000  -0.000
  0.167  -0.036   0.000   0.042  -0.020
 -0.667   0.129  -0.000  -0.020   0.111


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


    CHARGE:  cpu time      0.0882: real time      0.0882
    FORLOC:  cpu time      0.1280: real time      0.1280
    FORNL :  cpu time      0.0133: real time      0.0134
    STRESS:  cpu time      0.1866: real time      0.1870
    FORCOR:  cpu time      1.6552: real time      1.6556
    FORHAR:  cpu time      0.3946: real time      0.3948
    MIXING:  cpu time      0.0798: real time      0.0799
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      74.04161    74.04245   -29.37083    -0.00000     0.00000     0.00248
  Hartree   128.65321   128.65361   109.78128    -0.00000    -0.00000     0.00176
  E(xc)     -31.25032   -31.25033   -31.60635    -0.00000    -0.00000    -0.00000
  Local    -267.50219  -267.49953  -175.45294     0.00000     0.00000    -0.00387
  n-local   -23.82256   -23.82016   -25.63843    -0.00000    -0.00000     0.00040
  augment     1.20296     1.20290     2.02021    -0.00000    -0.00000     0.00001
  Kinetic   120.42439   120.42517   149.64915     0.00000     0.00000    -0.00030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.97796     1.98497    -0.38705    -0.00000     0.00000     0.00047
  in kB       3.16904     3.18028    -0.62012    -0.00000     0.00000     0.00075
  external pressure =        1.91 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
 -----------------------------------------------------------------------------------------------
   -.725E+02 -.206E-08 0.168E+02   0.826E+02 -.403E-15 -.194E+02   -.814E+01 -.277E-09 0.192E+01   -.612E-04 0.189E-08 -.181E-03
   0.363E+02 -.628E+02 0.168E+02   -.413E+02 0.716E+02 -.194E+02   0.407E+01 -.704E+01 0.192E+01   0.307E-04 -.548E-04 -.180E-03
   0.363E+02 0.628E+02 0.168E+02   -.413E+02 -.716E+02 -.194E+02   0.407E+01 0.704E+01 0.192E+01   0.307E-04 0.548E-04 -.180E-03
   -.120E-01 -.276E-07 -.354E+02   0.140E-01 0.257E-13 0.581E+02   0.168E-02 -.114E-08 -.206E+02   -.130E-04 0.258E-07 -.571E-03
 -----------------------------------------------------------------------------------------------
   0.698E-03 -.263E-07 0.149E+02   0.130E-13 -.310E-14 0.711E-14   -.108E-02 -.305E-09 -.149E+02   -.128E-04 0.260E-07 -.111E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         1.999978     -0.000000     -0.690587
      4.53013      5.81383      5.00000        -1.001829      1.735124     -0.690934
      4.53013      4.18617      5.00000        -1.001829     -1.735124     -0.690934
      5.00000      5.00000      5.24798         0.003680     -0.000000      2.072455
 -----------------------------------------------------------------------------------
    total drift:                               -0.000397     -0.000000      0.000123


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32848037 eV

  energy  without entropy=      -19.32848037  energy(sigma->0) =      -19.32848037
 d Force = 0.2770860E-02[ 0.277E-02, 0.277E-02]  d Energy = 0.2771510E-02-0.651E-06
 d Force = 0.7743446E-01[ 0.776E-01, 0.773E-01]  d Ewald  = 0.7743456E-01-0.982E-07
 


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


    POTLOK:  cpu time      1.8159: real time      1.8162


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


 stress matrix after NEB project (eV)
      1.97796      0.00000      0.00047
     -0.00000      1.98497      0.00000
      0.00047      0.00000     -0.38705
  FORCES: max atom, RMS     2.072458    1.036229
  FORCE total and by dimension    2.072458    2.072455
  Stress total and by dimension    2.828825    1.984974


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


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.3342: real time      0.3344
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0068: real time      0.0068
     LOOP+:  cpu time     16.3995: real time     16.4074


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




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


    POTLOK:  cpu time      1.6503: real time      1.6505
    SETDIJ:  cpu time      0.1708: real time      0.1715
     EDDAV:  cpu time      0.4885: real time      0.4886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0851
    MIXING:  cpu time      0.0777: real time      0.0777
    --------------------------------------------
      LOOP:  cpu time      2.4725: real time      2.4734

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5644551E-03  (-0.3413168E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3329248 magnetization 

 Broyden mixing:
  rms(total) = 0.33880E-03    rms(broyden)= 0.32972E-03
  rms(prec ) = 0.42731E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.69742555
  -Hartree energ DENC   =      -367.08283488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34261225
  PAW double counting   =       638.52055983     -640.18001089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.76855872
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32904485 eV

  energy without entropy =      -19.32904485  energy(sigma->0) =      -19.32904485


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




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


    POTLOK:  cpu time      1.5823: real time      1.5827
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.2917: real time      0.2917
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.0449: real time      2.0453

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3941003E-06  (-0.1789497E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.3329248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       118.69742555
  -Hartree energ DENC   =      -367.07797080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.34234175
  PAW double counting   =       638.49435587     -640.15372651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.77323231
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.32904446 eV

  energy without entropy =      -19.32904446  energy(sigma->0) =      -19.32904446


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.5861       2 -43.5872       3 -43.5872       4 -72.5694
 
 
 
 E-fermi :  -5.4355     XC(G=0):  -0.6441     alpha+bet : -0.1697

 val. band max:       -5.6670257298   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6915715186   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9754542113
 Fermi energy:        -5.4354660569

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2464      2.00000
      2     -11.7370      2.00000
      3     -11.7362      2.00000
      4      -5.6670      2.00000
      5      -0.6916      0.00000
      6       0.7998      0.00000
      7       0.9176      0.00000
      8       0.9249      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.363  -4.078  -0.000  -0.003   0.014
 -4.078  -6.951  -0.000  -0.007   0.029
 -0.000  -0.000  -0.327   0.000  -0.000
 -0.003  -0.007   0.000  -0.327  -0.007
  0.014   0.029  -0.000  -0.007  -0.299
 total augmentation occupancy for first ion, spin component:           1
  4.047  -0.793   0.000   0.167  -0.667
 -0.793   0.182  -0.000  -0.036   0.129
  0.000  -0.000   0.017   0.000  -0.000
  0.167  -0.036   0.000   0.042  -0.020
 -0.667   0.129  -0.000  -0.020   0.111


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


    CHARGE:  cpu time      0.0909: real time      0.0909
    FORLOC:  cpu time      0.1279: real time      0.1279
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.1866: real time      0.1866
    FORCOR:  cpu time      1.6338: real time      1.6341
    FORHAR:  cpu time      0.3941: real time      0.3946
    MIXING:  cpu time      0.0789: real time      0.0790
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      74.01542    74.02399   -29.34202    -0.00010    -0.00002     0.00308
  Hartree   128.64533   128.64647   109.78171    -0.00001     0.00000     0.00163
  E(xc)     -31.24977   -31.24977   -31.60561    -0.00000     0.00000    -0.00001
  Local    -267.47709  -267.48011  -175.47346     0.00007     0.00000    -0.00392
  n-local   -23.81948   -23.81731   -25.63570     0.00000     0.00000     0.00035
  augment     1.20299     1.20288     2.01976     0.00000     0.00000     0.00000
  Kinetic   120.42371   120.42338   149.63617     0.00001    -0.00000    -0.00018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.97197     1.98039    -0.38829    -0.00002    -0.00001     0.00094
  in kB       3.15945     3.17294    -0.62211    -0.00003    -0.00002     0.00151
  external pressure =        1.90 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
 -----------------------------------------------------------------------------------------------
   -.725E+02 0.482E-04 0.168E+02   0.826E+02 -.496E-04 -.194E+02   -.813E+01 0.699E-05 0.192E+01   -.469E-03 -.230E-05 -.843E-03
   0.363E+02 -.628E+02 0.168E+02   -.413E+02 0.716E+02 -.194E+02   0.407E+01 -.704E+01 0.192E+01   0.288E-03 -.351E-03 -.881E-03
   0.363E+02 0.628E+02 0.168E+02   -.413E+02 -.716E+02 -.194E+02   0.407E+01 0.704E+01 0.192E+01   0.290E-03 0.350E-03 -.879E-03
   -.141E-01 0.522E-04 -.354E+02   0.163E-01 -.607E-04 0.582E+02   0.213E-02 -.115E-04 -.207E+02   0.113E-02 -.296E-04 -.982E-02
 -----------------------------------------------------------------------------------------------
   -.164E-02 0.607E-04 0.149E+02   -.449E-14 0.792E-14 0.711E-14   -.447E-04 -.264E-04 -.149E+02   0.124E-02 -.324E-04 -.124E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         1.995770      0.000003     -0.689919
      4.53013      5.81383      5.00000        -1.000722      1.733014     -0.690869
      4.53013      4.18617      5.00000        -1.000698     -1.732967     -0.690852
      4.99998      5.00000      5.24825         0.005650     -0.000050      2.071641
 -----------------------------------------------------------------------------------
    total drift:                               -0.000449      0.000002      0.000136


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.32904446 eV

  energy  without entropy=      -19.32904446  energy(sigma->0) =      -19.32904446
 d Force = 0.5643290E-03[ 0.564E-03, 0.564E-03]  d Energy = 0.5640894E-03 0.240E-06
 d Force = 0.1584150E-01[ 0.158E-01, 0.158E-01]  d Ewald  = 0.1584151E-01-0.827E-09
 


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


    POTLOK:  cpu time      1.8154: real time      1.8166


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


 stress matrix after NEB project (eV)
      1.97197     -0.00002      0.00094
     -0.00002      1.98039     -0.00001
      0.00094     -0.00001     -0.38829
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    2.821593    1.980391


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     15.8848: real time     15.8962
    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):       82.129
                            User time (sec):       75.000
                          System time (sec):        7.129
                         Elapsed time (sec):       82.524
  
                   Maximum memory used (kb):      666536.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1855913
                          Major page faults:            3
                 Voluntary context switches:          783
