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


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


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

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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.594  0.500  0.500-   4 0.95
   2  0.453  0.581  0.500-   4 0.95
   3  0.453  0.419  0.500-   4 0.95
   4  0.500  0.500  0.514-   2 0.95   3 0.95   1 0.95
 

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


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

                                     Primitive cell                                     

  volume of cell :    1000.0000

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

  position of ions in fractional coordinates (direct lattice)
     0.593973088  0.500000000  0.500000000
     0.453013456  0.581383082  0.500000000
     0.453013456  0.418616918  0.500000000
     0.500000000  0.500000000  0.514464801

  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  0.51446480
 
 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  5.14464801
 


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


 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         4067 (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      1.6741: real time      1.6757
    SETDIJ:  cpu time      0.1706: real time      0.1708
     EDDAV:  cpu time      0.4278: real time      0.4284
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2727: real time      2.2750

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2779497E+02  (-0.2026830E+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  =       123.62797880
  -Hartree energ DENC   =      -325.92977609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89162869
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.71900504
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        27.79497091 eV

  energy without entropy =       27.79497091  energy(sigma->0) =       27.79497091


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




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


     EDDAV:  cpu time      0.3940: real time      0.3945
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3940: real time      0.3946

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4832274E+02  (-0.4832274E+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  =       123.62797880
  -Hartree energ DENC   =      -325.92977609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89162869
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -146.04174520
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.52776925 eV

  energy without entropy =      -20.52776925  energy(sigma->0) =      -20.52776925


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




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


     EDDAV:  cpu time      0.2926: real time      0.2931
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2927: real time      0.2932

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2527140E+01  (-0.2527140E+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  =       123.62797880
  -Hartree energ DENC   =      -325.92977609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89162869
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.56888553
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.05490958 eV

  energy without entropy =      -23.05490958  energy(sigma->0) =      -23.05490958


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




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


     EDDAV:  cpu time      0.4955: real time      0.4964
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4956: real time      0.4965

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2263383E-01  (-0.2263383E-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  =       123.62797880
  -Hartree energ DENC   =      -325.92977609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89162869
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.59151936
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.07754341 eV

  energy without entropy =      -23.07754341  energy(sigma->0) =      -23.07754341


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




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


     EDDAV:  cpu time      0.3924: real time      0.3930
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0982: real time      0.0982
    MIXING:  cpu time      0.0779: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time      0.5685: real time      0.5693

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2926495E-05  (-0.2926491E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.4638984 magnetization 

 Broyden mixing:
  rms(total) = 0.10365E+01    rms(broyden)= 0.10353E+01
  rms(prec ) = 0.14110E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -325.92977609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89162869
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.59152228
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.07754633 eV

  energy without entropy =      -23.07754633  energy(sigma->0) =      -23.07754633


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




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


    POTLOK:  cpu time      1.6244: real time      1.6263
    SETDIJ:  cpu time      0.1713: real time      0.1719
     EDDAV:  cpu time      0.2967: real time      0.2970
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0840: real time      0.0841
    MIXING:  cpu time      0.0787: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time      2.2552: real time      2.2583

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3583056E+01  (-0.1362145E+01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3689433 magnetization 

 Broyden mixing:
  rms(total) = 0.46512E+00    rms(broyden)= 0.46492E+00
  rms(prec ) = 0.55093E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0395
  1.0395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -353.21121338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.46858408
  PAW double counting   =       363.04063425     -364.58702915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -118.97520718
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49449058 eV

  energy without entropy =      -19.49449058  energy(sigma->0) =      -19.49449058


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




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


    POTLOK:  cpu time      1.6208: real time      1.6227
    SETDIJ:  cpu time      0.1713: real time      0.1714
     EDDAV:  cpu time      0.2963: real time      0.2968
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0833: real time      0.0833
    MIXING:  cpu time      0.0790: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time      2.2507: real time      2.2535

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2728894E+00  (-0.6649629E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3529694 magnetization 

 Broyden mixing:
  rms(total) = 0.29834E+00    rms(broyden)= 0.29830E+00
  rms(prec ) = 0.33818E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8330
  1.1941  2.4719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -361.76188935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00444544
  PAW double counting   =       495.07409288     -496.72018508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.58780584
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.22160116 eV

  energy without entropy =      -19.22160116  energy(sigma->0) =      -19.22160116


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




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


    POTLOK:  cpu time      1.6221: real time      1.6239
    SETDIJ:  cpu time      0.1718: real time      0.1720
     EDDAV:  cpu time      0.2974: real time      0.2978
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0831: real time      0.0831
    MIXING:  cpu time      0.0794: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time      2.2539: real time      2.2565

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1241147E+00  (-0.1339241E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3530428 magnetization 

 Broyden mixing:
  rms(total) = 0.41366E-01    rms(broyden)= 0.41345E-01
  rms(prec ) = 0.61957E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4433
  2.3430  1.1634  0.8237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -368.20975534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.47485622
  PAW double counting   =       692.52714285     -694.24518665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -104.41428431
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.09748643 eV

  energy without entropy =      -19.09748643  energy(sigma->0) =      -19.09748643


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




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


    POTLOK:  cpu time      1.6234: real time      1.6259
    SETDIJ:  cpu time      0.1721: real time      0.1724
     EDDAV:  cpu time      0.4975: real time      0.4984
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0806: real time      0.0807
    MIXING:  cpu time      0.0803: real time      0.0805
    --------------------------------------------
      LOOP:  cpu time      2.4541: real time      2.4579

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8944483E-03  (-0.1230286E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3502904 magnetization 

 Broyden mixing:
  rms(total) = 0.24433E-01    rms(broyden)= 0.24405E-01
  rms(prec ) = 0.43485E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5673
  2.0362  2.0362  1.0984  1.0984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -368.91327925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.50229976
  PAW double counting   =       684.42140537     -686.14149087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -103.73526779
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.09659198 eV

  energy without entropy =      -19.09659198  energy(sigma->0) =      -19.09659198


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




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


    POTLOK:  cpu time      1.6237: real time      1.6254
    SETDIJ:  cpu time      0.1716: real time      0.1718
     EDDAV:  cpu time      0.2971: real time      0.2975
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0803: real time      0.0804
    MIXING:  cpu time      0.0806: real time      0.0808
    --------------------------------------------
      LOOP:  cpu time      2.2534: real time      2.2560

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2538983E-02  (-0.4263226E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3508933 magnetization 

 Broyden mixing:
  rms(total) = 0.13442E-01    rms(broyden)= 0.13441E-01
  rms(prec ) = 0.23108E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7338
  3.1744  2.4017  1.1835  0.9548  0.9548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -369.92854443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.52193846
  PAW double counting   =       663.16099253     -664.86842575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.75483258
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.09913096 eV

  energy without entropy =      -19.09913096  energy(sigma->0) =      -19.09913096


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




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


    POTLOK:  cpu time      1.6263: real time      1.6281
    SETDIJ:  cpu time      0.1730: real time      0.1732
     EDDAV:  cpu time      0.5010: real time      0.5017
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0852
    MIXING:  cpu time      0.0814: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time      2.4667: real time      2.4697

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1001756E-03  (-0.4338358E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3494235 magnetization 

 Broyden mixing:
  rms(total) = 0.75113E-02    rms(broyden)= 0.74993E-02
  rms(prec ) = 0.13660E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9688
  3.9665  2.6522  2.0572  1.1866  0.9752  0.9752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -370.83423482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.56642246
  PAW double counting   =       667.75772609     -669.46999205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.88889361
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.09923114 eV

  energy without entropy =      -19.09923114  energy(sigma->0) =      -19.09923114


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




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


    POTLOK:  cpu time      1.6139: real time      1.6158
    SETDIJ:  cpu time      0.1715: real time      0.1717
     EDDAV:  cpu time      0.5003: real time      0.5017
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0864: real time      0.0865
    MIXING:  cpu time      0.0818: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time      2.4540: real time      2.4576

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7968699E-02  (-0.2081012E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3492878 magnetization 

 Broyden mixing:
  rms(total) = 0.33505E-02    rms(broyden)= 0.33459E-02
  rms(prec ) = 0.57138E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9751
  4.3312  2.8055  2.4306  1.1624  1.1624  0.9669  0.9669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.07127741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.56121321
  PAW double counting   =       668.53243182     -670.24543784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.65387042
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10719984 eV

  energy without entropy =      -19.10719984  energy(sigma->0) =      -19.10719984


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




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


    POTLOK:  cpu time      1.6121: real time      1.6145
    SETDIJ:  cpu time      0.1717: real time      0.1719
     EDDAV:  cpu time      0.3004: real time      0.3008
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0855: real time      0.0857
    MIXING:  cpu time      0.0818: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time      2.2515: real time      2.2547

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2181705E-02  (-0.3006943E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3494281 magnetization 

 Broyden mixing:
  rms(total) = 0.33681E-02    rms(broyden)= 0.33680E-02
  rms(prec ) = 0.45866E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3106
  6.0220  3.6343  2.4465  2.2381  1.2147  0.9619  0.9619  1.0054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.06301035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55962695
  PAW double counting   =       671.63915137     -673.35275421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.66213610
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10938154 eV

  energy without entropy =      -19.10938154  energy(sigma->0) =      -19.10938154


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




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


    POTLOK:  cpu time      1.6090: real time      1.6107
    SETDIJ:  cpu time      0.1716: real time      0.1717
     EDDAV:  cpu time      0.3000: real time      0.3004
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0864: real time      0.0868
    MIXING:  cpu time      0.0830: real time      0.0831
    --------------------------------------------
      LOOP:  cpu time      2.2501: real time      2.2529

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1986650E-02  (-0.4217918E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493899 magnetization 

 Broyden mixing:
  rms(total) = 0.76176E-03    rms(broyden)= 0.76151E-03
  rms(prec ) = 0.14253E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3917
  6.7068  3.7021  2.7658  2.4640  1.7575  1.2039  0.9635  0.9635  0.9979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.03822722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55443279
  PAW double counting   =       670.39246247     -672.10524957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.68452746
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11136819 eV

  energy without entropy =      -19.11136819  energy(sigma->0) =      -19.11136819


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




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


    POTLOK:  cpu time      1.6096: real time      1.6113
    SETDIJ:  cpu time      0.1719: real time      0.1720
     EDDAV:  cpu time      0.3973: real time      0.3982
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0868: real time      0.0869
    MIXING:  cpu time      0.0841: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time      2.3498: real time      2.3528

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4789957E-03  (-0.7651760E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493403 magnetization 

 Broyden mixing:
  rms(total) = 0.79923E-03    rms(broyden)= 0.79856E-03
  rms(prec ) = 0.96259E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4771
  7.6432  4.4631  3.0584  2.2972  2.2972  1.2048  1.0460  0.9609  0.9609  0.8397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.03165051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55366944
  PAW double counting   =       669.55240444     -671.26499458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.69101677
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11184719 eV

  energy without entropy =      -19.11184719  energy(sigma->0) =      -19.11184719


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




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


    POTLOK:  cpu time      1.6178: real time      1.6200
    SETDIJ:  cpu time      0.1719: real time      0.1721
     EDDAV:  cpu time      0.3893: real time      0.3898
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0850
    MIXING:  cpu time      0.0847: real time      0.0848
    --------------------------------------------
      LOOP:  cpu time      2.3487: real time      2.3519

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8209844E-04  (-0.4011708E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493587 magnetization 

 Broyden mixing:
  rms(total) = 0.26221E-03    rms(broyden)= 0.26213E-03
  rms(prec ) = 0.38553E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5869
  8.1225  4.8655  3.3324  2.6319  2.2742  2.1083  1.2052  0.9683  0.9683  1.0286
  0.9504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.02711477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55361278
  PAW double counting   =       669.85055087     -671.56330004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.69541893
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11192929 eV

  energy without entropy =      -19.11192929  energy(sigma->0) =      -19.11192929


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




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


    POTLOK:  cpu time      1.6139: real time      1.6156
    SETDIJ:  cpu time      0.1720: real time      0.1721
     EDDAV:  cpu time      0.2894: real time      0.2899
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0845: real time      0.0849
    MIXING:  cpu time      0.0853: real time      0.0854
    --------------------------------------------
      LOOP:  cpu time      2.2452: real time      2.2480

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4777001E-04  (-0.2587746E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493625 magnetization 

 Broyden mixing:
  rms(total) = 0.86927E-04    rms(broyden)= 0.86916E-04
  rms(prec ) = 0.13101E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6034
  8.5050  5.2575  3.5972  2.9280  2.4159  2.2368  1.2021  0.9731  0.9731  1.0112
  1.0112  1.1296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.02218143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55317300
  PAW double counting   =       669.86497722     -671.57775989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.69992676
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11197706 eV

  energy without entropy =      -19.11197706  energy(sigma->0) =      -19.11197706


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




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


    POTLOK:  cpu time      1.6123: real time      1.6142
    SETDIJ:  cpu time      0.1718: real time      0.1720
     EDDAV:  cpu time      0.3879: real time      0.3886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0833: real time      0.0834
    MIXING:  cpu time      0.0861: real time      0.0863
    --------------------------------------------
      LOOP:  cpu time      2.3415: real time      2.3446

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6213366E-05  (-0.6250455E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493730 magnetization 

 Broyden mixing:
  rms(total) = 0.10680E-03    rms(broyden)= 0.10675E-03
  rms(prec ) = 0.13391E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5490
  8.5373  5.2933  3.7690  2.6806  2.3682  2.1059  2.1059  0.9690  0.9690  0.9405
  1.0200  1.1890  1.1890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.01938294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55302588
  PAW double counting   =       669.93110363     -671.64387329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70259734
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11198327 eV

  energy without entropy =      -19.11198327  energy(sigma->0) =      -19.11198327


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




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


    POTLOK:  cpu time      1.5928: real time      1.5946
    SETDIJ:  cpu time      0.1717: real time      0.1726
     EDDAV:  cpu time      0.2892: real time      0.2897
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0868: real time      0.0869
    MIXING:  cpu time      0.0872: real time      0.0873
    --------------------------------------------
      LOOP:  cpu time      2.2278: real time      2.2312

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2317005E-05  (-0.2725421E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493618 magnetization 

 Broyden mixing:
  rms(total) = 0.52950E-04    rms(broyden)= 0.52916E-04
  rms(prec ) = 0.75019E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5730
  8.6245  5.5558  3.9411  3.2002  2.4380  2.4380  1.8329  1.8329  1.1867  0.9696
  0.9696  0.9530  0.9900  1.0896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.02319700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55325148
  PAW double counting   =       669.88883734     -671.60160892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.69900929
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11198559 eV

  energy without entropy =      -19.11198559  energy(sigma->0) =      -19.11198559


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




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


    POTLOK:  cpu time      1.6199: real time      1.6220
    SETDIJ:  cpu time      0.1724: real time      0.1727
     EDDAV:  cpu time      0.4879: real time      0.4885
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0823: real time      0.0824
    MIXING:  cpu time      0.0880: real time      0.0882
    --------------------------------------------
      LOOP:  cpu time      2.4505: real time      2.4539

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1402143E-05  (-0.1192964E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493679 magnetization 

 Broyden mixing:
  rms(total) = 0.14602E-04    rms(broyden)= 0.14575E-04
  rms(prec ) = 0.27398E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5170
  8.6641  5.5662  4.2323  2.8928  2.8928  2.3304  2.0282  1.5255  1.5255  1.2008
  0.9677  0.9677  1.0312  0.9647  0.9647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.02078894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55312682
  PAW double counting   =       669.90047814     -671.61323302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70131078
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11198699 eV

  energy without entropy =      -19.11198699  energy(sigma->0) =      -19.11198699


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




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


    POTLOK:  cpu time      1.5914: real time      1.5935
    SETDIJ:  cpu time      0.1713: real time      0.1714
     EDDAV:  cpu time      0.3803: real time      0.3811
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0762: real time      0.0762
    MIXING:  cpu time      0.0886: real time      0.0887
    --------------------------------------------
      LOOP:  cpu time      2.3079: real time      2.3111

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1045339E-05  (-0.2974531E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493654 magnetization 

 Broyden mixing:
  rms(total) = 0.14186E-04    rms(broyden)= 0.14182E-04
  rms(prec ) = 0.23625E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6004
  8.6975  5.7413  4.9533  3.6865  2.7304  2.7304  2.3779  1.7792  1.7792  1.1896
  1.1100  0.9678  0.9678  0.9984  0.9481  0.9481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.02180993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55319480
  PAW double counting   =       669.90508312     -671.61784710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70034973
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11198803 eV

  energy without entropy =      -19.11198803  energy(sigma->0) =      -19.11198803


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




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


    POTLOK:  cpu time      1.5534: real time      1.5550
    SETDIJ:  cpu time      0.1717: real time      0.1722
     EDDAV:  cpu time      0.3724: real time      0.3729
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.0976: real time      2.1002

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5951168E-06  (-0.2081254E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493654 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -371.02098022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55315809
  PAW double counting   =       669.90077827     -671.61354316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70114241
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11198863 eV

  energy without entropy =      -19.11198863  energy(sigma->0) =      -19.11198863


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8555       2 -43.8560       3 -43.8560       4 -72.5180
 
 
 
 E-fermi :  -5.2058     XC(G=0):  -0.6538     alpha+bet : -0.1697

 val. band max:       -5.4813592522   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6523548819   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8290043704
 Fermi energy:        -5.2057523563

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2922      2.00000
      2     -12.0387      2.00000
      3     -12.0383      2.00000
      4      -5.4814      2.00000
      5      -0.6524      0.00000
      6       0.8318      0.00000
      7       0.9235      0.00000
      8       0.9298      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
 -2.365  -4.082   0.000  -0.002   0.015
 -4.082  -6.959   0.000  -0.004   0.031
  0.000   0.000  -0.326   0.000   0.000
 -0.002  -0.004   0.000  -0.326  -0.004
  0.015   0.031   0.000  -0.004  -0.295
 total augmentation occupancy for first ion, spin component:           1
  4.100  -0.789  -0.000   0.106  -0.726
 -0.789   0.178   0.000  -0.023   0.136
 -0.000   0.000   0.018  -0.000   0.000
  0.106  -0.023  -0.000   0.045  -0.013
 -0.726   0.136   0.000  -0.013   0.130


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


    CHARGE:  cpu time      0.0876: real time      0.0877
    FORLOC:  cpu time      0.1284: real time      0.1285
    FORNL :  cpu time      0.0135: real time      0.0135
    STRESS:  cpu time      0.1866: real time      0.1869
    FORCOR:  cpu time      1.6497: real time      1.6515
    FORHAR:  cpu time      0.3998: real time      0.4001
    MIXING:  cpu time      0.0896: real time      0.0897
    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      81.12272    81.12356   -38.61833     0.00000     0.00000     0.00145
  Hartree   130.77062   130.77087   109.47899     0.00000    -0.00000     0.00105
  E(xc)     -31.45496   -31.45499   -31.86339    -0.00000     0.00000     0.00000
  Local    -274.27086  -274.26753  -168.87953    -0.00000     0.00000    -0.00224
  n-local   -24.72422   -24.72152   -26.40223     0.00000     0.00000     0.00040
  augment     1.19515     1.19509     2.15011    -0.00000     0.00000     0.00002
  Kinetic   120.64171   120.64317   153.25733    -0.00000     0.00000    -0.00027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.51101     3.51950    -0.64619    -0.00000     0.00000     0.00041
  in kB       5.62527     5.63887    -1.03531    -0.00000     0.00000     0.00065
  external pressure =        3.41 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
 -----------------------------------------------------------------------------------------------
   -.757E+02 -.839E-07 0.102E+02   0.877E+02 -.400E-15 -.121E+02   -.887E+01 -.162E-07 0.120E+01   -.277E-04 0.798E-07 0.285E-05
   0.378E+02 -.655E+02 0.102E+02   -.438E+02 0.759E+02 -.121E+02   0.443E+01 -.768E+01 0.120E+01   0.132E-04 -.241E-04 0.332E-05
   0.378E+02 0.655E+02 0.102E+02   -.438E+02 -.759E+02 -.121E+02   0.443E+01 0.768E+01 0.120E+01   0.131E-04 0.241E-04 0.326E-05
   -.118E-01 -.861E-06 -.218E+02   0.140E-01 0.477E-17 0.362E+02   0.189E-02 -.218E-06 -.126E+02   -.542E-05 0.963E-06 0.124E-04
 -----------------------------------------------------------------------------------------------
   0.782E-03 -.924E-06 0.896E+01   0.727E-14 -.395E-15 0.000E+00   -.117E-02 -.208E-06 -.896E+01   -.672E-05 0.108E-05 0.219E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.112950     -0.000000     -0.634087
      4.53013      5.81383      5.00000        -1.558537      2.699471     -0.634218
      4.53013      4.18617      5.00000        -1.558537     -2.699471     -0.634218
      5.00000      5.00000      5.14465         0.004125     -0.000000      1.902523
 -----------------------------------------------------------------------------------
    total drift:                               -0.000396     -0.000000     -0.000010


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.11198863 eV

  energy  without entropy=      -19.11198863  energy(sigma->0) =      -19.11198863
 


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


    POTLOK:  cpu time      1.8254: real time      1.8271


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


 stress matrix after NEB project (eV)
      3.51101     -0.00000      0.00041
     -0.00000      3.51950      0.00000
      0.00041      0.00000     -0.64619
  FORCES: max atom, RMS     1.902527    0.951264
  FORCE total and by dimension    1.902527    1.902523
  Stress total and by dimension    5.013150    3.519502


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


      MLFF:  cpu time      0.0008: real time      0.0016
    WAVPRE:  cpu time      0.3339: real time      0.3342
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0068: real time      0.0068
     LOOP+:  cpu time     48.1787: real time     48.2421


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




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


    POTLOK:  cpu time      1.6485: real time      1.6503
    SETDIJ:  cpu time      0.1711: real time      0.1712
     EDDAV:  cpu time      0.2907: real time      0.2912
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0864: real time      0.0865
    MIXING:  cpu time      0.0777: real time      0.0778
    --------------------------------------------
      LOOP:  cpu time      2.2745: real time      2.2770

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3129440E-02  (-0.1244200E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3491283 magnetization 

 Broyden mixing:
  rms(total) = 0.17620E-02    rms(broyden)= 0.16914E-02
  rms(prec ) = 0.21317E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.56831998
  -Hartree energ DENC   =      -370.99792389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55204017
  PAW double counting   =       669.90024059     -671.61300278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.66655354
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11511747 eV

  energy without entropy =      -19.11511747  energy(sigma->0) =      -19.11511747


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




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


    POTLOK:  cpu time      1.6303: real time      1.6319
    SETDIJ:  cpu time      0.1713: real time      0.1715
     EDDAV:  cpu time      0.3970: real time      0.3976
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0843: real time      0.0848
    MIXING:  cpu time      0.0786: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time      2.3616: real time      2.3646

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1157180E-05  (-0.1015323E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3491598 magnetization 

 Broyden mixing:
  rms(total) = 0.12427E-02    rms(broyden)= 0.12399E-02
  rms(prec ) = 0.15628E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9255
  0.9255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.56831998
  -Hartree energ DENC   =      -370.98050889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55105380
  PAW double counting   =       669.83380008     -671.54624807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.68329522
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11511632 eV

  energy without entropy =      -19.11511632  energy(sigma->0) =      -19.11511632


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




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


    POTLOK:  cpu time      1.6321: real time      1.6339
    SETDIJ:  cpu time      0.1721: real time      0.1723
     EDDAV:  cpu time      0.3953: real time      0.3964
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0855
    MIXING:  cpu time      0.0790: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time      2.3641: real time      2.3674

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2529283E-05  (-0.5273012E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3491638 magnetization 

 Broyden mixing:
  rms(total) = 0.64438E-03    rms(broyden)= 0.64423E-03
  rms(prec ) = 0.80358E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4576
  1.0493  1.8660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.56831998
  -Hartree energ DENC   =      -370.97692388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55083405
  PAW double counting   =       669.73026890     -671.44256056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.68681427
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11511379 eV

  energy without entropy =      -19.11511379  energy(sigma->0) =      -19.11511379


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




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


    POTLOK:  cpu time      1.6208: real time      1.6230
    SETDIJ:  cpu time      0.1718: real time      0.1720
     EDDAV:  cpu time      0.3908: real time      0.3913
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1835: real time      2.1864

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2622459E-06  (-0.4219908E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3491638 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.56831998
  -Hartree energ DENC   =      -370.97426581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55065534
  PAW double counting   =       669.57846925     -671.29060812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.68944669
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11511405 eV

  energy without entropy =      -19.11511405  energy(sigma->0) =      -19.11511405


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8519       2 -43.8524       3 -43.8524       4 -72.5185
 
 
 
 E-fermi :  -5.2047     XC(G=0):  -0.6479     alpha+bet : -0.1697

 val. band max:       -5.4834916693   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6504961768   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8329954925
 Fermi energy:        -5.2046638984

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2917      2.00000
      2     -12.0350      2.00000
      3     -12.0346      2.00000
      4      -5.4835      2.00000
      5      -0.6505      0.00000
      6       0.8354      0.00000
      7       0.9252      0.00000
      8       0.9312      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.365  -4.082   0.000  -0.002   0.015
 -4.082  -6.959   0.000  -0.004   0.031
  0.000   0.000  -0.326   0.000   0.000
 -0.002  -0.004   0.000  -0.326  -0.004
  0.015   0.031   0.000  -0.004  -0.295
 total augmentation occupancy for first ion, spin component:           1
  4.099  -0.789   0.000   0.107  -0.725
 -0.789   0.179   0.000  -0.023   0.136
  0.000   0.000   0.018  -0.000  -0.000
  0.107  -0.023  -0.000   0.045  -0.013
 -0.725   0.136  -0.000  -0.013   0.129


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


    CHARGE:  cpu time      0.0871: real time      0.0873
    FORLOC:  cpu time      0.1282: real time      0.1284
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1863: real time      0.1866
    FORCOR:  cpu time      1.6393: real time      1.6410
    FORHAR:  cpu time      0.3919: real time      0.3923
    MIXING:  cpu time      0.0790: real time      0.0791
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      81.03491    81.03574   -38.50237     0.00000    -0.00000     0.00147
  Hartree   130.74531   130.74556   109.48338    -0.00000    -0.00000     0.00106
  E(xc)     -31.45253   -31.45256   -31.86031    -0.00000    -0.00000     0.00000
  Local    -274.18850  -274.18517  -168.96194     0.00000     0.00000    -0.00226
  n-local   -24.71348   -24.71079   -26.39317    -0.00000     0.00000     0.00040
  augment     1.19532     1.19526     2.14846     0.00000    -0.00000     0.00002
  Kinetic   120.63949   120.64094   153.21374     0.00000    -0.00000    -0.00028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.49138     3.49986    -0.64133     0.00000    -0.00000     0.00041
  in kB       5.59382     5.60740    -1.02753     0.00000    -0.00000     0.00066
  external pressure =        3.39 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
 -----------------------------------------------------------------------------------------------
   -.756E+02 -.349E-08 0.103E+02   0.876E+02 -.403E-15 -.122E+02   -.886E+01 -.133E-09 0.122E+01   0.886E-04 0.536E-10 -.466E-03
   0.378E+02 -.655E+02 0.103E+02   -.438E+02 0.759E+02 -.122E+02   0.443E+01 -.767E+01 0.122E+01   -.436E-04 0.760E-04 -.465E-03
   0.378E+02 0.655E+02 0.103E+02   -.438E+02 -.759E+02 -.122E+02   0.443E+01 0.767E+01 0.122E+01   -.436E-04 -.760E-04 -.465E-03
   -.119E-01 -.118E-07 -.220E+02   0.140E-01 0.139E-16 0.366E+02   0.191E-02 -.544E-09 -.127E+02   -.435E-06 0.139E-07 -.213E-02
 -----------------------------------------------------------------------------------------------
   0.758E-03 -.168E-07 0.906E+01   0.137E-13 -.389E-15 0.711E-14   -.115E-02 -.137E-09 -.906E+01   0.984E-06 0.138E-07 -.353E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.098273     -0.000000     -0.638128
      4.53013      5.81383      5.00000        -1.551198      2.686753     -0.638267
      4.53013      4.18617      5.00000        -1.551198     -2.686753     -0.638267
      5.00000      5.00000      5.14629         0.004123      0.000000      1.914662
 -----------------------------------------------------------------------------------
    total drift:                               -0.000394     -0.000000     -0.000964


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.11511405 eV

  energy  without entropy=      -19.11511405  energy(sigma->0) =      -19.11511405
 d Force = 0.3126934E-02[ 0.314E-02, 0.312E-02]  d Energy = 0.3125420E-02 0.151E-05
 d Force = 0.5965869E-01[ 0.600E-01, 0.593E-01]  d Ewald  = 0.5965882E-01-0.128E-06
 


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


    POTLOK:  cpu time      1.8079: real time      1.8102


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


 stress matrix after NEB project (eV)
      3.49138      0.00000      0.00041
      0.00000      3.49986     -0.00000
      0.00041     -0.00000     -0.64133
  FORCES: max atom, RMS     1.914666    0.957333
  FORCE total and by dimension    1.914666    1.914662
  Stress total and by dimension    4.984987    3.499862


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


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.3365: real time      0.3368
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0068: real time      0.0068
     LOOP+:  cpu time     14.0362: real time     14.0551


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




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


    POTLOK:  cpu time      1.6495: real time      1.6517
    SETDIJ:  cpu time      0.1714: real time      0.1715
     EDDAV:  cpu time      0.4961: real time      0.4968
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0856: real time      0.0858
    MIXING:  cpu time      0.0778: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time      2.4805: real time      2.4838

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1175200E-03  (-0.1860815E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3491558 magnetization 

 Broyden mixing:
  rms(total) = 0.94939E-04    rms(broyden)= 0.92801E-04
  rms(prec ) = 0.15570E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.56607519
  -Hartree energ DENC   =      -370.97370777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55062446
  PAW double counting   =       669.51913045     -671.23123681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.68787882
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11523131 eV

  energy without entropy =      -19.11523131  energy(sigma->0) =      -19.11523131


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




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


    POTLOK:  cpu time      1.6037: real time      1.6055
    SETDIJ:  cpu time      0.1721: real time      0.1722
     EDDAV:  cpu time      0.4936: real time      0.4949
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2694: real time      2.2727

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8889856E-07  (-0.6397192E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3491558 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.56607519
  -Hartree energ DENC   =      -370.97275428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55057253
  PAW double counting   =       669.51264927     -671.22473971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.68879621
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11523122 eV

  energy without entropy =      -19.11523122  energy(sigma->0) =      -19.11523122


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8516       2 -43.8525       3 -43.8524       4 -72.5184
 
 
 
 E-fermi :  -5.2047     XC(G=0):  -0.6469     alpha+bet : -0.1697

 val. band max:       -5.4835555171   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6505477073   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8330078098
 Fermi energy:        -5.2047088904

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2916      2.00000
      2     -12.0349      2.00000
      3     -12.0343      2.00000
      4      -5.4836      2.00000
      5      -0.6505      0.00000
      6       0.8370      0.00000
      7       0.9250      0.00000
      8       0.9311      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
 -2.365  -4.082  -0.000  -0.002   0.015
 -4.082  -6.959  -0.000  -0.004   0.031
 -0.000  -0.000  -0.326   0.000  -0.000
 -0.002  -0.004   0.000  -0.326  -0.004
  0.015   0.031  -0.000  -0.004  -0.295
 total augmentation occupancy for first ion, spin component:           1
  4.099  -0.789   0.000   0.107  -0.725
 -0.789   0.179  -0.000  -0.023   0.136
  0.000  -0.000   0.018   0.000  -0.000
  0.107  -0.023   0.000   0.045  -0.013
 -0.725   0.136  -0.000  -0.013   0.129


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


    CHARGE:  cpu time      0.0891: real time      0.0897
    FORLOC:  cpu time      0.1281: real time      0.1282
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1864: real time      0.1865
    FORCOR:  cpu time      1.6353: real time      1.6372
    FORHAR:  cpu time      0.3924: real time      0.3929
    MIXING:  cpu time      0.0783: real time      0.0784
    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      81.03003    81.03402   -38.49801    -0.00011    -0.00001     0.00163
  Hartree   130.74393   130.74447   109.48296    -0.00001     0.00000     0.00103
  E(xc)     -31.45246   -31.45247   -31.86022    -0.00000     0.00000    -0.00000
  Local    -274.18424  -274.18315  -168.96441     0.00008     0.00000    -0.00229
  n-local   -24.71290   -24.71030   -26.39272     0.00000     0.00000     0.00039
  augment     1.19533     1.19524     2.14840     0.00000     0.00000     0.00002
  Kinetic   120.63905   120.64008   153.21205     0.00001    -0.00000    -0.00025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.48960     3.49874    -0.64108    -0.00002    -0.00001     0.00053
  in kB       5.59096     5.60560    -1.02713    -0.00004    -0.00001     0.00085
  external pressure =        3.39 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
 -----------------------------------------------------------------------------------------------
   -.756E+02 0.499E-04 0.104E+02   0.876E+02 -.520E-04 -.122E+02   -.886E+01 0.758E-05 0.122E+01   -.120E-03 -.244E-05 -.468E-03
   0.378E+02 -.655E+02 0.104E+02   -.438E+02 0.759E+02 -.122E+02   0.443E+01 -.767E+01 0.122E+01   0.808E-04 -.819E-04 -.476E-03
   0.378E+02 0.655E+02 0.104E+02   -.438E+02 -.759E+02 -.122E+02   0.443E+01 0.767E+01 0.122E+01   0.833E-04 0.814E-04 -.475E-03
   -.127E-01 0.568E-04 -.220E+02   0.150E-01 -.733E-04 0.366E+02   0.204E-02 -.106E-04 -.127E+02   0.438E-03 -.304E-04 -.365E-02
 -----------------------------------------------------------------------------------------------
   -.142E-03 0.635E-04 0.906E+01   0.354E-14 0.134E-14 0.711E-14   -.778E-03 -.271E-04 -.906E+01   0.482E-03 -.333E-04 -.507E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.097277      0.000002     -0.638378
      4.53013      5.81383      5.00000        -1.551142      2.686601     -0.638679
      4.53013      4.18617      5.00000        -1.551112     -2.686545     -0.638667
      4.99999      5.00000      5.14635         0.004977     -0.000058      1.915724
 -----------------------------------------------------------------------------------
    total drift:                               -0.000438      0.000003      0.000108


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.11523122 eV

  energy  without entropy=      -19.11523122  energy(sigma->0) =      -19.11523122
 d Force = 0.1173923E-03[ 0.117E-03, 0.117E-03]  d Energy = 0.1171688E-03 0.224E-06
 d Force = 0.2244788E-02[ 0.225E-02, 0.224E-02]  d Ewald  = 0.2244788E-02-0.179E-10
 


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


    POTLOK:  cpu time      1.8074: real time      1.8093


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


 stress matrix after NEB project (eV)
      3.48960     -0.00002      0.00053
     -0.00002      3.49874     -0.00001
      0.00053     -0.00001     -0.64108
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    4.982919    3.498741


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     17.9714: real time     17.9912
    4ORBIT:  cpu time      0.0001: real time      0.0152

 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):       81.986
                            User time (sec):       75.041
                          System time (sec):        6.945
                         Elapsed time (sec):       82.517
  
                   Maximum memory used (kb):      671584.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1840962
                          Major page faults:            6
                 Voluntary context switches:          785
