 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.11.13  23:45:51
 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 = .FALSE.
   QDO_PRE = .TRUE.
   QFTOL = 0.02

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


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

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

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


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


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

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


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

                                     Primitive cell                                     

  volume of cell :    1000.0000

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

  position of ions in fractional coordinates (direct lattice)
     0.593973088  0.500000000  0.500000000
     0.453013456  0.581383082  0.500000000
     0.453013456  0.418616918  0.500000000
     0.500000000  0.500000000  0.493794428

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4

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

 
 
 KPOINTS: Gamma molecular cell                    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.100000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.100000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.100000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.100000000  0.100000000  0.100000000

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 343000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   4420
   dimension x,y,z NGX =    70 NGY =   70 NGZ =   70
   dimension x,y,z NGXF=   140 NGYF=  140 NGZF=  140
   support grid    NGXF=   140 NGYF=  140 NGZF=  140
   ions per type =               3   1
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 11.64 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 23.27 a.u.

 SYSTEM =  NH3 fixed-H constrained N inversion ring
 POSCAR =  H  N                                    

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  16.31 16.31 16.31*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =     80    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     80    inner block; outer block 
   IBRION =      3    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.0000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.00E+00 mass=  -0.229E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   1.00 14.00
  Ionic Valenz
   ZVAL   =   1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     250.00      1687.08
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.327420  0.618734  1.458594  0.107204
  Thomas-Fermi vector in A             =   1.220131
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 Dipole corrections
   LMONO      =      F    monopole corrections only (constant potential shift)
   LDIPOL     =      F    correct potential (dipole corrections)
   IDIPOL     =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON    =  1.0000000 bulk dielectric constant
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 quickmin algorithm: (dynamic with friction)
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 
 k-points in units of 2pi/SCALE and weight: Gamma molecular cell                    
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Gamma molecular cell                    
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.59397309  0.50000000  0.50000000
   0.45301346  0.58138308  0.50000000
   0.45301346  0.41861692  0.50000000
   0.50000000  0.50000000  0.49379443
 
 position of ions in cartesian coordinates  (Angst):
   5.93973088  5.00000000  5.00000000
   4.53013456  5.81383082  5.00000000
   4.53013456  4.18616918  5.00000000
   5.00000000  5.00000000  4.93794428
 


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


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

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

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


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


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

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

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


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


 Maximum index for augmentation-charges         4056 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0015: real time      0.0015


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




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


    POTLOK:  cpu time      1.6736: real time      1.6736
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.4155: real time      0.4156
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2601: real time      2.2603

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2819174E+02  (-0.2037054E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -326.80332623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.93580863
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.66137393
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        28.19174004 eV

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


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




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


     EDDAV:  cpu time      0.3780: real time      0.3780
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3781: real time      0.3781

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4865922E+02  (-0.4865922E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -326.80332623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.93580863
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.32059469
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.46748072 eV

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


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




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


     EDDAV:  cpu time      0.2812: real time      0.2812
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2812: real time      0.2812

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2602949E+01  (-0.2602949E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -326.80332623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.93580863
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.92354390
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.07042993 eV

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


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




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


     EDDAV:  cpu time      0.4752: real time      0.4752
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4752: real time      0.4753

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2340364E-01  (-0.2340364E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -326.80332623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.93580863
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.94694754
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.09383357 eV

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


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




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


     EDDAV:  cpu time      0.3770: real time      0.3770
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0992: real time      0.0992
    MIXING:  cpu time      0.0781: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time      0.5544: real time      0.5544

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

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

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

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


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




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


    POTLOK:  cpu time      1.6341: real time      1.6342
    SETDIJ:  cpu time      0.1704: real time      0.1704
     EDDAV:  cpu time      0.2825: real time      0.2825
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0865: real time      0.0865
    MIXING:  cpu time      0.0789: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      2.2524: real time      2.2525

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6358: real time      1.6360
    SETDIJ:  cpu time      0.1704: real time      0.1704
     EDDAV:  cpu time      0.2821: real time      0.2822
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0860: real time      0.0860
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.2533: real time      2.2537

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6414: real time      1.6414
    SETDIJ:  cpu time      0.1708: real time      0.1710
     EDDAV:  cpu time      0.2829: real time      0.2829
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0861: real time      0.0861
    MIXING:  cpu time      0.0794: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time      2.2608: real time      2.2610

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6396: real time      1.6398
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.4769: real time      0.4769
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0861: real time      0.0861
    MIXING:  cpu time      0.0800: real time      0.0800
    --------------------------------------------
      LOOP:  cpu time      2.4536: real time      2.4538

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6401: real time      1.6404
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.2840: real time      0.2842
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0859: real time      0.0859
    MIXING:  cpu time      0.0806: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time      2.2615: real time      2.2619

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6367: real time      1.6367
    SETDIJ:  cpu time      0.1708: real time      0.1710
     EDDAV:  cpu time      0.4815: real time      0.4815
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0885: real time      0.0885
    MIXING:  cpu time      0.0809: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time      2.4585: real time      2.4587

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6348: real time      1.6349
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.4806: real time      0.4806
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0890: real time      0.0893
    MIXING:  cpu time      0.0816: real time      0.0816
    --------------------------------------------
      LOOP:  cpu time      2.4570: real time      2.4574

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6312: real time      1.6312
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.2867: real time      0.2869
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0883: real time      0.0883
    MIXING:  cpu time      0.0825: real time      0.0825
    --------------------------------------------
      LOOP:  cpu time      2.2597: real time      2.2599

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6283: real time      1.6288
    SETDIJ:  cpu time      0.1708: real time      0.1709
     EDDAV:  cpu time      0.2871: real time      0.2871
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0877: real time      0.0877
    MIXING:  cpu time      0.0829: real time      0.0829
    --------------------------------------------
      LOOP:  cpu time      2.2570: real time      2.2575

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6311: real time      1.6312
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.3854: real time      0.3854
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0871: real time      0.0871
    MIXING:  cpu time      0.0845: real time      0.0845
    --------------------------------------------
      LOOP:  cpu time      2.3595: real time      2.3595

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6419: real time      1.6420
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.3759: real time      0.3767
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0852
    MIXING:  cpu time      0.0846: real time      0.0846
    --------------------------------------------
      LOOP:  cpu time      2.3591: real time      2.3599

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6304: real time      1.6304
    SETDIJ:  cpu time      0.1715: real time      0.1717
     EDDAV:  cpu time      0.2786: real time      0.2786
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0852
    MIXING:  cpu time      0.0852: real time      0.0852
    --------------------------------------------
      LOOP:  cpu time      2.2509: real time      2.2511

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6232: real time      1.6236
    SETDIJ:  cpu time      0.1721: real time      0.1721
     EDDAV:  cpu time      0.2775: real time      0.2775
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0858: real time      0.0858
    MIXING:  cpu time      0.0862: real time      0.0862
    --------------------------------------------
      LOOP:  cpu time      2.2448: real time      2.2451

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6157: real time      1.6158
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.4671: real time      0.4676
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0845: real time      0.0845
    MIXING:  cpu time      0.0864: real time      0.0864
    --------------------------------------------
      LOOP:  cpu time      2.4255: real time      2.4262

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6160: real time      1.6160
    SETDIJ:  cpu time      0.1719: real time      0.1724
     EDDAV:  cpu time      0.2785: real time      0.2785
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0852
    MIXING:  cpu time      0.0880: real time      0.0880
    --------------------------------------------
      LOOP:  cpu time      2.2396: real time      2.2402

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6109: real time      1.6111
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.3649: real time      0.3649
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1472: real time      2.1474

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

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

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


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




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

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

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


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


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


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


    CHARGE:  cpu time      0.0876: real time      0.0876
    FORLOC:  cpu time      0.1279: real time      0.1279
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1874: real time      0.1874
    FORCOR:  cpu time      1.6549: real time      1.6553
    FORHAR:  cpu time      0.3996: real time      0.3996
    MIXING:  cpu time      0.0883: real time      0.0883
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      84.34574    84.34658   -42.89588    -0.00000     0.00000    -0.00062
  Hartree   131.69376   131.69393   109.33607     0.00000    -0.00000    -0.00046
  E(xc)     -31.54358   -31.54361   -31.97449    -0.00000    -0.00000    -0.00000
  Local    -277.26537  -277.26172  -165.87443     0.00000    -0.00000     0.00096
  n-local   -25.11699   -25.11417   -26.73143     0.00000    -0.00000    -0.00021
  augment     1.18835     1.18829     2.21162    -0.00000    -0.00000    -0.00001
  Kinetic   120.74015   120.74196   154.82878    -0.00000     0.00000     0.00013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.27293     4.28213    -0.86889    -0.00000    -0.00000    -0.00021
  in kB       6.84598     6.86073    -1.39211    -0.00000    -0.00000    -0.00033
  external pressure =        4.10 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.771E+02 -.935E-06 -.448E+01   0.899E+02 -.401E-15 0.533E+01   -.920E+01 -.198E-06 -.532E+00   -.137E-04 0.868E-06 0.292E-05
   0.385E+02 -.668E+02 -.448E+01   -.450E+02 0.779E+02 0.533E+01   0.460E+01 -.797E+01 -.532E+00   0.982E-05 -.938E-05 0.325E-05
   0.385E+02 0.668E+02 -.448E+01   -.450E+02 -.779E+02 0.533E+01   0.460E+01 0.797E+01 -.532E+00   0.909E-05 0.985E-05 0.337E-05
   -.118E-01 -.702E-05 0.954E+01   0.140E-01 0.243E-16 -.160E+02   0.199E-02 -.381E-05 0.549E+01   0.379E-04 0.847E-05 0.527E-04
 -----------------------------------------------------------------------------------------------
   0.780E-03 -.827E-05 -.389E+01   0.171E-14 -.377E-15 0.000E+00   -.123E-02 -.392E-05 0.389E+01   0.431E-04 0.980E-05 0.622E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.663572      0.000000      0.320423
      4.53013      5.81383      5.00000        -1.833959      3.176566      0.320459
      4.53013      4.18617      5.00000        -1.833958     -3.176564      0.320459
      5.00000      5.00000      4.93794         0.004345     -0.000002     -0.961340
 -----------------------------------------------------------------------------------
    total drift:                               -0.000403     -0.000002      0.000141


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



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

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


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


    POTLOK:  cpu time      1.8422: real time      1.8424


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


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


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


      MLFF:  cpu time      0.0016: real time      0.0024
    WAVPRE:  cpu time      0.3369: real time      0.3369
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0068: real time      0.0068
     LOOP+:  cpu time     48.3816: real time     48.3900


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




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


    POTLOK:  cpu time      1.6520: real time      1.6521
    SETDIJ:  cpu time      0.1709: real time      0.1710
     EDDAV:  cpu time      0.2824: real time      0.2824
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0860: real time      0.0860
    MIXING:  cpu time      0.0779: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time      2.2694: real time      2.2696

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1339278E-02  (-0.1108554E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566425 magnetization 

 Broyden mixing:
  rms(total) = 0.70310E-02    rms(broyden)= 0.69832E-02
  rms(prec ) = 0.84571E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72310440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64419194
  PAW double counting   =       683.89897100     -685.63587290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11262048
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98853056 eV

  energy without entropy =      -18.98853056  energy(sigma->0) =      -18.98853056


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




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


    POTLOK:  cpu time      1.6347: real time      1.6352
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.3812: real time      0.3812
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0865: real time      0.0865
    MIXING:  cpu time      0.0783: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time      2.3521: real time      2.3526

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2538144E-04  (-0.1497775E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566623 magnetization 

 Broyden mixing:
  rms(total) = 0.50010E-02    rms(broyden)= 0.49963E-02
  rms(prec ) = 0.61250E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1657
  1.1657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72397489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64425902
  PAW double counting   =       683.77868260     -685.51557385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11185310
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98855594 eV

  energy without entropy =      -18.98855594  energy(sigma->0) =      -18.98855594


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




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


    POTLOK:  cpu time      1.6403: real time      1.6404
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.3809: real time      0.3809
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0854
    MIXING:  cpu time      0.0794: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time      2.3573: real time      2.3578

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5450509E-04  (-0.1293143E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566628 magnetization 

 Broyden mixing:
  rms(total) = 0.18652E-02    rms(broyden)= 0.18641E-02
  rms(prec ) = 0.21654E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4872
  1.1620  1.8124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72404009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64424512
  PAW double counting   =       683.84676349     -685.58369038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11168385
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850144 eV

  energy without entropy =      -18.98850144  energy(sigma->0) =      -18.98850144


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




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


    POTLOK:  cpu time      1.6330: real time      1.6330
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.2837: real time      0.2841
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0846: real time      0.0846
    MIXING:  cpu time      0.0791: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time      2.2519: real time      2.2524

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3029443E-05  (-0.3207526E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566607 magnetization 

 Broyden mixing:
  rms(total) = 0.40964E-03    rms(broyden)= 0.40892E-03
  rms(prec ) = 0.47581E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4109
  2.1146  1.0590  1.0590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72303024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64419239
  PAW double counting   =       683.94058409     -685.67753303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11262196
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850447 eV

  energy without entropy =      -18.98850447  energy(sigma->0) =      -18.98850447


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




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


    POTLOK:  cpu time      1.6163: real time      1.6166
    SETDIJ:  cpu time      0.1724: real time      0.1724
     EDDAV:  cpu time      0.3765: real time      0.3765
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0843: real time      0.0843
    MIXING:  cpu time      0.0797: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.3293: real time      2.3297

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2897172E-05  (-0.3586190E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566547 magnetization 

 Broyden mixing:
  rms(total) = 0.25955E-03    rms(broyden)= 0.25942E-03
  rms(prec ) = 0.31452E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5041
  2.4597  1.3672  1.3672  0.8223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72417377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64426342
  PAW double counting   =       683.92757141     -685.66452490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11154781
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850737 eV

  energy without entropy =      -18.98850737  energy(sigma->0) =      -18.98850737


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




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      1.6156: real time      1.6157
    SETDIJ:  cpu time      0.1724: real time      0.1724
     EDDAV:  cpu time      0.3769: real time      0.3769
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0842: real time      0.0842
    MIXING:  cpu time      0.0809: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time      2.3301: real time      2.3302

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1658728E-05  (-0.6159805E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566536 magnetization 

 Broyden mixing:
  rms(total) = 0.13617E-03    rms(broyden)= 0.13615E-03
  rms(prec ) = 0.19126E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5254
  2.5941  1.7826  1.3221  0.9419  0.9860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72426656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64426119
  PAW double counting   =       683.90908871     -685.64603251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11146413
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850902 eV

  energy without entropy =      -18.98850902  energy(sigma->0) =      -18.98850902


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




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time      1.6200: real time      1.6203
    SETDIJ:  cpu time      0.1721: real time      0.1721
     EDDAV:  cpu time      0.4784: real time      0.4789
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0913: real time      0.0913
    MIXING:  cpu time      0.0815: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time      2.4434: real time      2.4442

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1963391E-05  (-0.3513705E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566544 magnetization 

 Broyden mixing:
  rms(total) = 0.39756E-04    rms(broyden)= 0.39707E-04
  rms(prec ) = 0.89657E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5771
  2.6441  2.1475  1.4086  1.4086  0.9268  0.9268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72391418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64423829
  PAW double counting   =       683.89460245     -685.63153441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11180743
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851099 eV

  energy without entropy =      -18.98851099  energy(sigma->0) =      -18.98851099


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




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time      1.6408: real time      1.6410
    SETDIJ:  cpu time      0.1720: real time      0.1720
     EDDAV:  cpu time      0.4907: real time      0.4908
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0919: real time      0.0919
    MIXING:  cpu time      0.0815: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time      2.4769: real time      2.4772

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2663798E-05  (-0.1991537E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566554 magnetization 

 Broyden mixing:
  rms(total) = 0.49823E-04    rms(broyden)= 0.49819E-04
  rms(prec ) = 0.66419E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7231
  3.2229  2.4409  1.6994  1.6994  0.9006  1.0492  1.0492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72366084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64422391
  PAW double counting   =       683.89540937     -685.63234059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11204977
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851365 eV

  energy without entropy =      -18.98851365  energy(sigma->0) =      -18.98851365


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




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time      1.6444: real time      1.6448
    SETDIJ:  cpu time      0.1719: real time      0.1719
     EDDAV:  cpu time      0.3824: real time      0.3827
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0919: real time      0.0919
    MIXING:  cpu time      0.0826: real time      0.0826
    --------------------------------------------
      LOOP:  cpu time      2.3732: real time      2.3740

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1857320E-05  (-0.1045416E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566539 magnetization 

 Broyden mixing:
  rms(total) = 0.10764E-04    rms(broyden)= 0.10749E-04
  rms(prec ) = 0.22118E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8857
  4.9821  2.5781  1.5993  1.5993  0.9471  0.9471  1.2163  1.2163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72397852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64424186
  PAW double counting   =       683.90079204     -685.63772930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11174587
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851551 eV

  energy without entropy =      -18.98851551  energy(sigma->0) =      -18.98851551


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




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time      1.6438: real time      1.6438
    SETDIJ:  cpu time      0.1715: real time      0.1717
     EDDAV:  cpu time      0.3897: real time      0.3897
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2050: real time      2.2053

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8237644E-06  (-0.2477400E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566539 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72379358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64423159
  PAW double counting   =       683.90081986     -685.63775497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11192351
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851633 eV

  energy without entropy =      -18.98851633  energy(sigma->0) =      -18.98851633


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8980       2 -44.0247       3 -44.0247       4 -72.5010
 
 
 
 E-fermi :  -5.1262     XC(G=0):  -0.6527     alpha+bet : -0.1697

 val. band max:       -5.4047268772   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6342191574   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7705077198
 Fermi energy:        -5.1261587505

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3056      2.00000
      2     -12.2154      2.00000
      3     -12.1303      2.00000
      4      -5.4047      2.00000
      5      -0.6342      0.00000
      6       0.8468      0.00000
      7       0.9291      0.00000
      8       0.9323      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  -4.083   0.000   0.001   0.016
 -4.083  -6.961   0.000   0.002   0.032
  0.000   0.000  -0.325   0.000   0.000
  0.001   0.002   0.000  -0.326   0.002
  0.016   0.032   0.000   0.002  -0.294
 total augmentation occupancy for first ion, spin component:           1
  4.105  -0.786   0.000  -0.046  -0.741
 -0.786   0.177   0.000   0.010   0.139
  0.000   0.000   0.018   0.000  -0.000
 -0.046   0.010   0.000   0.045   0.006
 -0.741   0.139  -0.000   0.006   0.134


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


    CHARGE:  cpu time      0.0956: real time      0.0962
    FORLOC:  cpu time      0.1287: real time      0.1287
    FORNL :  cpu time      0.0135: real time      0.0135
    STRESS:  cpu time      0.1901: real time      0.1901
    FORCOR:  cpu time      1.6545: real time      1.6548
    FORHAR:  cpu time      0.4053: real time      0.4053
    MIXING:  cpu time      0.0826: real time      0.0826
    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      83.43882    85.25508   -42.89580     0.00000    -0.00000    -0.03984
  Hartree   131.61720   131.77049   109.33617     0.00000    -0.00000     0.00747
  E(xc)     -31.54579   -31.54145   -31.97451     0.00000     0.00000     0.00022
  Local    -276.63826  -277.88710  -165.87468     0.00000     0.00000     0.00359
  n-local   -25.09171   -25.13940   -26.73162    -0.00000    -0.00000     0.00221
  augment     1.19540     1.18123     2.21170    -0.00000     0.00000     0.00036
  Kinetic   120.84372   120.63921   154.82910     0.00000     0.00000    -0.00695
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.05025     4.50892    -0.86877     0.00000     0.00000    -0.03294
  in kB       6.48922     7.22410    -1.39192     0.00000     0.00000    -0.05278
  external pressure =        4.11 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.767E+02 0.200E-08 -.443E+01   0.891E+02 -.401E-15 0.525E+01   -.905E+01 0.803E-10 -.521E+00   0.917E-05 -.214E-08 0.417E-05
   0.383E+02 -.671E+02 -.450E+01   -.449E+02 0.785E+02 0.537E+01   0.459E+01 -.806E+01 -.538E+00   -.225E-04 -.577E-05 -.922E-06
   0.383E+02 0.671E+02 -.450E+01   -.449E+02 -.785E+02 0.537E+01   0.459E+01 0.806E+01 -.538E+00   -.224E-04 0.578E-05 -.923E-06
   -.264E+00 0.359E-07 0.954E+01   0.644E+00 0.128E-13 -.160E+02   0.156E+00 0.567E-08 0.549E+01   -.254E-03 -.361E-07 -.232E-05
 -----------------------------------------------------------------------------------------------
   -.287E+00 0.317E-07 -.389E+01   -.977E-14 -.177E-14 -.178E-14   0.287E+00 0.356E-08 0.389E+01   -.290E-03 -.338E-07 0.250E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.328926     -0.000000      0.293880
      4.53013      5.81383      5.00000        -1.932118      3.317185      0.334080
      4.53013      4.18617      5.00000        -1.932118     -3.317185      0.334080
      4.99500      5.00000      4.93794         0.535311      0.000000     -0.962041
 -----------------------------------------------------------------------------------
    total drift:                               -0.000350      0.000000      0.000175


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.98851633 eV

  energy  without entropy=      -18.98851633  energy(sigma->0) =      -18.98851633
 d Force =-0.1349138E-02[-0.268E-02,-0.217E-04]  d Energy =-0.1354210E-02 0.507E-05
 d Force =-0.1644646E-02[-0.322E-02,-0.699E-04]  d Ewald  =-0.1655277E-02 0.106E-04
 


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


    POTLOK:  cpu time      1.8416: real time      1.8417


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


 stress matrix after NEB project (eV)
      4.05025      0.00000     -0.03294
      0.00000      4.50892     -0.00000
     -0.03294      0.00000     -0.86877
  FORCES: max atom, RMS     1.100945    0.550472
  FORCE total and by dimension    1.100945    0.962041
  Stress total and by dimension    6.123061    4.508925


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


      MLFF:  cpu time      0.0044: real time      0.0050
    WAVPRE:  cpu time      0.3423: real time      0.3423
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0068: real time      0.0068
     LOOP+:  cpu time     28.7451: real time     28.7516


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




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


    POTLOK:  cpu time      1.6832: real time      1.6835
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.2962: real time      0.2966
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0959: real time      0.0959
    MIXING:  cpu time      0.0780: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time      2.3241: real time      2.3249

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2300726E-03  (-0.4451949E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3565797 magnetization 

 Broyden mixing:
  rms(total) = 0.14589E-01    rms(broyden)= 0.14495E-01
  rms(prec ) = 0.17686E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72043020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64407105
  PAW double counting   =       683.90180782     -685.63874306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11525824
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98874558 eV

  energy without entropy =      -18.98874558  energy(sigma->0) =      -18.98874558


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




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


    POTLOK:  cpu time      1.6659: real time      1.6659
    SETDIJ:  cpu time      0.1714: real time      0.1722
     EDDAV:  cpu time      0.3869: real time      0.3869
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0892: real time      0.0892
    MIXING:  cpu time      0.0787: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time      2.3923: real time      2.3931

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6542270E-04  (-0.4826911E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567289 magnetization 

 Broyden mixing:
  rms(total) = 0.96279E-02    rms(broyden)= 0.96196E-02
  rms(prec ) = 0.11766E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3641
  1.3641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.71130637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64368517
  PAW double counting   =       684.36756638     -686.10441544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.12401692
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98868016 eV

  energy without entropy =      -18.98868016  energy(sigma->0) =      -18.98868016


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




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


    POTLOK:  cpu time      1.6615: real time      1.6617
    SETDIJ:  cpu time      0.1724: real time      0.1724
     EDDAV:  cpu time      0.2891: real time      0.2891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0850: real time      0.0850
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.2870: real time      2.2872

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1920012E-03  (-0.6572457E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566310 magnetization 

 Broyden mixing:
  rms(total) = 0.26086E-02    rms(broyden)= 0.26053E-02
  rms(prec ) = 0.29409E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5062
  1.1419  1.8705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.73136702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64472280
  PAW double counting   =       684.13691772     -685.87398482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10458388
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98848816 eV

  energy without entropy =      -18.98848816  energy(sigma->0) =      -18.98848816


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




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


    POTLOK:  cpu time      1.6613: real time      1.6615
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.3826: real time      0.3833
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0887: real time      0.0887
    MIXING:  cpu time      0.0796: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time      2.3839: real time      2.3849

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1746548E-04  (-0.1123709E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566355 magnetization 

 Broyden mixing:
  rms(total) = 0.84383E-03    rms(broyden)= 0.84316E-03
  rms(prec ) = 0.97434E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4530
  2.1877  1.0857  1.0857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72954257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64459367
  PAW double counting   =       683.97919976     -685.71617075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10639277
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850562 eV

  energy without entropy =      -18.98850562  energy(sigma->0) =      -18.98850562


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




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


    POTLOK:  cpu time      1.6602: real time      1.6603
    SETDIJ:  cpu time      0.1718: real time      0.1720
     EDDAV:  cpu time      0.2928: real time      0.2928
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0887: real time      0.0887
    MIXING:  cpu time      0.0807: real time      0.0807
    --------------------------------------------
      LOOP:  cpu time      2.2942: real time      2.2945

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6743885E-05  (-0.4168382E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566539 magnetization 

 Broyden mixing:
  rms(total) = 0.47320E-03    rms(broyden)= 0.47305E-03
  rms(prec ) = 0.60657E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5184
  2.2153  1.0013  1.4286  1.4286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72409412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64427101
  PAW double counting   =       683.93052908     -685.66745376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11157163
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851237 eV

  energy without entropy =      -18.98851237  energy(sigma->0) =      -18.98851237


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




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


    POTLOK:  cpu time      1.6403: real time      1.6408
    SETDIJ:  cpu time      0.1728: real time      0.1728
     EDDAV:  cpu time      0.4820: real time      0.4820
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0843: real time      0.0843
    MIXING:  cpu time      0.0806: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time      2.4602: real time      2.4613

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4831665E-05  (-0.1178928E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566574 magnetization 

 Broyden mixing:
  rms(total) = 0.14173E-03    rms(broyden)= 0.14165E-03
  rms(prec ) = 0.25771E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5487
  2.5467  1.7754  1.3506  1.0352  1.0352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72365957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64424230
  PAW double counting   =       683.91523762     -685.65216810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11197648
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851720 eV

  energy without entropy =      -18.98851720  energy(sigma->0) =      -18.98851720


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      1.6583: real time      1.6584
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.4901: real time      0.4903
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0930: real time      0.0930
    MIXING:  cpu time      0.0815: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time      2.4944: real time      2.4946

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4757909E-05  (-0.3730545E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566532 magnetization 

 Broyden mixing:
  rms(total) = 0.64226E-04    rms(broyden)= 0.64213E-04
  rms(prec ) = 0.16445E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5392
  2.6628  1.9785  1.3095  1.3095  0.9873  0.9873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72433082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64427629
  PAW double counting   =       683.90997509     -685.64691650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11133305
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852196 eV

  energy without entropy =      -18.98852196  energy(sigma->0) =      -18.98852196


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




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      1.6425: real time      1.6428
    SETDIJ:  cpu time      0.1723: real time      0.1723
     EDDAV:  cpu time      0.4884: real time      0.4884
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0878: real time      0.0878
    MIXING:  cpu time      0.0820: real time      0.0821
    --------------------------------------------
      LOOP:  cpu time      2.4731: real time      2.4734

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7119873E-05  (-0.4514310E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566585 magnetization 

 Broyden mixing:
  rms(total) = 0.52454E-04    rms(broyden)= 0.52440E-04
  rms(prec ) = 0.10422E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7224
  3.5700  2.4950  1.5749  1.5749  0.9913  0.9913  0.8594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72297162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64419534
  PAW double counting   =       683.89567736     -685.63259665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11264054
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852908 eV

  energy without entropy =      -18.98852908  energy(sigma->0) =      -18.98852908


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




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time      1.6565: real time      1.6565
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.3901: real time      0.3904
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0896: real time      0.0896
    MIXING:  cpu time      0.0824: real time      0.0824
    --------------------------------------------
      LOOP:  cpu time      2.3902: real time      2.3906

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4671260E-05  (-0.3281678E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566545 magnetization 

 Broyden mixing:
  rms(total) = 0.28245E-04    rms(broyden)= 0.28227E-04
  rms(prec ) = 0.49612E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8382
  4.4923  2.6007  1.9398  1.4036  1.4036  0.9939  0.9939  0.8780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72381244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64423882
  PAW double counting   =       683.89333926     -685.63026494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11184148
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98853375 eV

  energy without entropy =      -18.98853375  energy(sigma->0) =      -18.98853375


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




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time      1.6418: real time      1.6421
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.2920: real time      0.2921
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0878: real time      0.0878
    MIXING:  cpu time      0.0829: real time      0.0829
    --------------------------------------------
      LOOP:  cpu time      2.2761: real time      2.2764

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2945780E-05  (-0.1603857E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566523 magnetization 

 Broyden mixing:
  rms(total) = 0.34233E-04    rms(broyden)= 0.34221E-04
  rms(prec ) = 0.47475E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1079
  6.6191  2.8243  2.4644  1.5494  1.5494  1.0396  1.0396  0.9799  0.9052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72427496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64426432
  PAW double counting   =       683.89914722     -685.63608135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11139896
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98853669 eV

  energy without entropy =      -18.98853669  energy(sigma->0) =      -18.98853669


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




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time      1.6375: real time      1.6376
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.3850: real time      0.3850
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0871: real time      0.0871
    MIXING:  cpu time      0.0844: real time      0.0844
    --------------------------------------------
      LOOP:  cpu time      2.3656: real time      2.3658

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1389452E-05  (-0.6870749E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566547 magnetization 

 Broyden mixing:
  rms(total) = 0.91191E-05    rms(broyden)= 0.90995E-05
  rms(prec ) = 0.14379E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0911
  6.8798  2.6349  2.0853  2.0853  1.8519  1.3607  0.9287  1.0289  1.0279  1.0279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72371573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64423343
  PAW double counting   =       683.90342894     -685.64036060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11193115
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98853808 eV

  energy without entropy =      -18.98853808  energy(sigma->0) =      -18.98853808


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      1.6634: real time      1.6635
    SETDIJ:  cpu time      0.1719: real time      0.1719
     EDDAV:  cpu time      0.2789: real time      0.2793
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1142: real time      2.1148

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6069711E-06  (-0.1327466E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566547 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72375247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64423464
  PAW double counting   =       683.90150122     -685.63843307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11189604
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98853869 eV

  energy without entropy =      -18.98853869  energy(sigma->0) =      -18.98853869


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -44.0676       2 -43.9399       3 -43.9399       4 -72.5010
 
 
 
 E-fermi :  -5.1275     XC(G=0):  -0.6558     alpha+bet : -0.1697

 val. band max:       -5.4047123655   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6357374950   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7689748705
 Fermi energy:        -5.1275254401

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3056      2.00000
      2     -12.2149      2.00000
      3     -12.1308      2.00000
      4      -5.4047      2.00000
      5      -0.6357      0.00000
      6       0.8465      0.00000
      7       0.9239      0.00000
      8       0.9304      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
 -2.367  -4.086   0.000   0.001   0.016
 -4.086  -6.967   0.000   0.002   0.032
  0.000   0.000  -0.324   0.000   0.000
  0.001   0.002   0.000  -0.326   0.002
  0.016   0.032   0.000   0.002  -0.292
 total augmentation occupancy for first ion, spin component:           1
  4.125  -0.781  -0.000  -0.048  -0.764
 -0.781   0.175   0.000   0.010   0.140
 -0.000   0.000   0.019   0.000   0.000
 -0.048   0.010   0.000   0.048   0.006
 -0.764   0.140   0.000   0.006   0.142


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


    CHARGE:  cpu time      0.0905: real time      0.0905
    FORLOC:  cpu time      0.1283: real time      0.1287
    FORNL :  cpu time      0.0124: real time      0.0124
    STRESS:  cpu time      0.1879: real time      0.1879
    FORCOR:  cpu time      1.6778: real time      1.6780
    FORHAR:  cpu time      0.4072: real time      0.4072
    MIXING:  cpu time      0.0837: real time      0.0837
    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      85.25341    83.44043   -42.89584    -0.00000    -0.00000     0.04018
  Hartree   131.77050   131.61710   109.33613    -0.00000    -0.00000    -0.00833
  E(xc)     -31.54143   -31.54581   -31.97451     0.00000    -0.00000    -0.00022
  Local    -277.88944  -276.63545  -165.87460    -0.00000     0.00000    -0.00239
  n-local   -25.14203   -25.08905   -26.73165    -0.00000    -0.00000    -0.00266
  augment     1.18124     1.19533     2.21170    -0.00000    -0.00000    -0.00041
  Kinetic   120.63770   120.84545   154.82909     0.00000    -0.00000     0.00715
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.50081     4.05886    -0.86880    -0.00000    -0.00000     0.03332
  in kB       7.21110     6.50301    -1.39198    -0.00000    -0.00000     0.05338
  external pressure =        4.11 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.774E+02 0.743E-10 -.452E+01   0.908E+02 -.403E-15 0.542E+01   -.935E+01 0.227E-10 -.544E+00   0.154E-05 -.796E-10 -.740E-06
   0.387E+02 -.664E+02 -.446E+01   -.451E+02 0.773E+02 0.529E+01   0.461E+01 -.788E+01 -.526E+00   0.105E-04 0.379E-05 0.514E-06
   0.387E+02 0.664E+02 -.446E+01   -.451E+02 -.773E+02 0.529E+01   0.461E+01 0.788E+01 -.526E+00   0.105E-04 -.379E-05 0.514E-06
   0.253E+00 0.603E-09 0.954E+01   -.641E+00 0.257E-13 -.160E+02   -.151E+00 0.255E-09 0.549E+01   0.657E-04 -.789E-09 0.526E-06
 -----------------------------------------------------------------------------------------------
   0.293E+00 0.710E-09 -.389E+01   -.577E-14 0.111E-13 0.000E+00   -.293E+00 0.275E-09 0.389E+01   0.882E-04 -.889E-09 0.815E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         4.009574     -0.000000      0.347986
      4.53013      5.81383      5.00000        -1.735191      3.038007      0.307029
      4.53013      4.18617      5.00000        -1.735191     -3.038007      0.307029
      5.00500      5.00000      4.93794        -0.539192      0.000000     -0.962044
 -----------------------------------------------------------------------------------
    total drift:                               -0.000406      0.000000      0.000169


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.98853869 eV

  energy  without entropy=      -18.98853869  energy(sigma->0) =      -18.98853869
 d Force =-0.1940831E-04[-0.539E-02, 0.535E-02]  d Energy = 0.2235724E-04-0.418E-04
 d Force = 0.1199637E-04[-0.641E-02, 0.644E-02]  d Ewald  = 0.9724341E-04-0.852E-04
 


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


    POTLOK:  cpu time      1.8654: real time      1.8658


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


 stress matrix after NEB project (eV)
      4.50081     -0.00000      0.03332
     -0.00000      4.05886     -0.00000
      0.03332     -0.00000     -0.86880
  FORCES: max atom, RMS     1.102840    0.551420
  FORCE total and by dimension    1.102840    0.962044
  Stress total and by dimension    6.122799    4.500811


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


      MLFF:  cpu time      0.0026: real time      0.0033
    WAVPRE:  cpu time      0.3405: real time      0.3405
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0066: real time      0.0066
     LOOP+:  cpu time     33.8656: real time     33.8739


--------------------------------------- Ionic step        4  -------------------------------------------




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


    POTLOK:  cpu time      1.6800: real time      1.6801
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.2849: real time      0.2849
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0923: real time      0.0927
    MIXING:  cpu time      0.0783: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time      2.3071: real time      2.3077

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3647048E-04  (-0.2221387E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567161 magnetization 

 Broyden mixing:
  rms(total) = 0.10114E-01    rms(broyden)= 0.10047E-01
  rms(prec ) = 0.12237E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72214331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64415349
  PAW double counting   =       683.90217079     -685.63910282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11350835
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98857455 eV

  energy without entropy =      -18.98857455  energy(sigma->0) =      -18.98857455


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




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


    POTLOK:  cpu time      1.6614: real time      1.6615
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.3869: real time      0.3877
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0891: real time      0.0891
    MIXING:  cpu time      0.0787: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time      2.3875: real time      2.3884

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3110055E-04  (-0.2916932E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566814 magnetization 

 Broyden mixing:
  rms(total) = 0.69976E-02    rms(broyden)= 0.69904E-02
  rms(prec ) = 0.85537E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2431
  1.2431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.71990385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64411863
  PAW double counting   =       683.94988815     -685.68688484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11567940
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98860565 eV

  energy without entropy =      -18.98860565  energy(sigma->0) =      -18.98860565


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




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


    POTLOK:  cpu time      1.6659: real time      1.6664
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.3901: real time      0.3901
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0863: real time      0.0863
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.3928: real time      2.3932

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1061701E-03  (-0.2915830E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566420 magnetization 

 Broyden mixing:
  rms(total) = 0.23053E-02    rms(broyden)= 0.23031E-02
  rms(prec ) = 0.26438E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4905
  1.1669  1.8140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72571096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64438429
  PAW double counting   =       683.94137076     -685.67838347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11001577
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98849948 eV

  energy without entropy =      -18.98849948  energy(sigma->0) =      -18.98849948


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




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


    POTLOK:  cpu time      1.6588: real time      1.6590
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.2882: real time      0.2889
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0880: real time      0.0880
    MIXING:  cpu time      0.0802: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time      2.2869: real time      2.2878

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7013798E-05  (-0.5500401E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566495 magnetization 

 Broyden mixing:
  rms(total) = 0.56865E-03    rms(broyden)= 0.56803E-03
  rms(prec ) = 0.66182E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4427
  2.1528  1.0876  1.0876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72519285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64432903
  PAW double counting   =       683.88264005     -685.61958595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11055244
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850650 eV

  energy without entropy =      -18.98850650  energy(sigma->0) =      -18.98850650


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      1.6619: real time      1.6619
    SETDIJ:  cpu time      0.1719: real time      0.1723
     EDDAV:  cpu time      0.3901: real time      0.3901
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0875: real time      0.0875
    MIXING:  cpu time      0.0800: real time      0.0800
    --------------------------------------------
      LOOP:  cpu time      2.3915: real time      2.3920

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5463244E-05  (-0.4003624E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566557 magnetization 

 Broyden mixing:
  rms(total) = 0.33364E-03    rms(broyden)= 0.33354E-03
  rms(prec ) = 0.41573E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5079
  2.4295  1.3776  1.3776  0.8470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72349344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64422140
  PAW double counting   =       683.89777366     -685.63470253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11216671
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851196 eV

  energy without entropy =      -18.98851196  energy(sigma->0) =      -18.98851196


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      1.6620: real time      1.6622
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.4867: real time      0.4867
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0871: real time      0.0871
    MIXING:  cpu time      0.0812: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time      2.4886: real time      2.4897

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2849402E-05  (-0.1495149E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566538 magnetization 

 Broyden mixing:
  rms(total) = 0.15371E-03    rms(broyden)= 0.15370E-03
  rms(prec ) = 0.22777E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5198
  2.5780  1.7219  1.4029  0.9482  0.9482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72402570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64425029
  PAW double counting   =       683.90221372     -685.63914892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11165985
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851481 eV

  energy without entropy =      -18.98851481  energy(sigma->0) =      -18.98851481


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      1.6544: real time      1.6545
    SETDIJ:  cpu time      0.1730: real time      0.1730
     EDDAV:  cpu time      0.4858: real time      0.4860
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0901: real time      0.0901
    MIXING:  cpu time      0.0817: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time      2.4851: real time      2.4855

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2699364E-05  (-0.2619155E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566548 magnetization 

 Broyden mixing:
  rms(total) = 0.31813E-04    rms(broyden)= 0.31769E-04
  rms(prec ) = 0.11296E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5797
  2.6104  2.1940  1.4056  1.4056  0.9314  0.9314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72389218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64424391
  PAW double counting   =       683.90464843     -685.64158369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11178963
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851751 eV

  energy without entropy =      -18.98851751  energy(sigma->0) =      -18.98851751


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      1.6492: real time      1.6499
    SETDIJ:  cpu time      0.1725: real time      0.1725
     EDDAV:  cpu time      0.4890: real time      0.4890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0930: real time      0.0930
    MIXING:  cpu time      0.0817: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time      2.4854: real time      2.4861

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4914767E-05  (-0.4071280E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566544 magnetization 

 Broyden mixing:
  rms(total) = 0.67479E-04    rms(broyden)= 0.67475E-04
  rms(prec ) = 0.87632E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7490
  3.6137  2.5006  1.6211  1.6211  0.9146  0.9861  0.9861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72396095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64424720
  PAW double counting   =       683.90574585     -685.64268077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11172941
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852242 eV

  energy without entropy =      -18.98852242  energy(sigma->0) =      -18.98852242


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      1.6512: real time      1.6513
    SETDIJ:  cpu time      0.1719: real time      0.1719
     EDDAV:  cpu time      0.4861: real time      0.4864
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0908: real time      0.0908
    MIXING:  cpu time      0.0826: real time      0.0826
    --------------------------------------------
      LOOP:  cpu time      2.4828: real time      2.4833

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2265859E-05  (-0.1271029E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566546 magnetization 

 Broyden mixing:
  rms(total) = 0.20239E-04    rms(broyden)= 0.20229E-04
  rms(prec ) = 0.33423E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0111
  5.4224  2.5754  2.2392  1.7533  1.2673  0.9543  0.9543  0.9227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72381753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64423685
  PAW double counting   =       683.90254330     -685.63947551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11186746
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852469 eV

  energy without entropy =      -18.98852469  energy(sigma->0) =      -18.98852469


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      1.6455: real time      1.6458
    SETDIJ:  cpu time      0.1724: real time      0.1725
     EDDAV:  cpu time      0.2926: real time      0.2926
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0938: real time      0.0938
    MIXING:  cpu time      0.0834: real time      0.0834
    --------------------------------------------
      LOOP:  cpu time      2.2879: real time      2.2882

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1690387E-05  (-0.7186237E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566545 magnetization 

 Broyden mixing:
  rms(total) = 0.25813E-04    rms(broyden)= 0.25812E-04
  rms(prec ) = 0.29961E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1038
  6.3501  2.8088  2.4628  1.6932  1.6932  1.0454  0.9798  0.9759  0.9255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72377997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64423266
  PAW double counting   =       683.90028584     -685.63721843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11190214
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852638 eV

  energy without entropy =      -18.98852638  energy(sigma->0) =      -18.98852638


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      1.6433: real time      1.6434
    SETDIJ:  cpu time      0.1726: real time      0.1726
     EDDAV:  cpu time      0.2906: real time      0.2906
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1066: real time      2.1067

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7444188E-06  (-0.2277009E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566545 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72384922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64423704
  PAW double counting   =       683.90157968     -685.63851430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11183598
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852712 eV

  energy without entropy =      -18.98852712  energy(sigma->0) =      -18.98852712


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9812       2 -43.9096       3 -44.0565       4 -72.5010
 
 
 
 E-fermi :  -5.1268     XC(G=0):  -0.6555     alpha+bet : -0.1697

 val. band max:       -5.4047101399   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6354731060   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7692370339
 Fermi energy:        -5.1267542935

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3056      2.00000
      2     -12.2151      2.00000
      3     -12.1305      2.00000
      4      -5.4047      2.00000
      5      -0.6355      0.00000
      6       0.8454      0.00000
      7       0.9262      0.00000
      8       0.9314      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.366  -4.084   0.000   0.001   0.016
 -4.084  -6.964   0.000   0.002   0.032
  0.000   0.000  -0.325   0.000   0.000
  0.001   0.002   0.000  -0.326   0.002
  0.016   0.032   0.000   0.002  -0.293
 total augmentation occupancy for first ion, spin component:           1
  4.115  -0.784  -0.004  -0.047  -0.752
 -0.784   0.176   0.001   0.010   0.140
 -0.004   0.001   0.018   0.000   0.001
 -0.047   0.010   0.000   0.046   0.006
 -0.752   0.140   0.001   0.006   0.138


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


    CHARGE:  cpu time      0.0942: real time      0.0942
    FORLOC:  cpu time      0.1283: real time      0.1283
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1899: real time      0.1899
    FORCOR:  cpu time      1.6649: real time      1.6658
    FORHAR:  cpu time      0.4033: real time      0.4033
    MIXING:  cpu time      0.0836: real time      0.0836
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      84.34692    84.34696   -42.89582     0.90727    -0.04001    -0.00142
  Hartree   131.69357   131.69397   109.33610     0.07844     0.00790    -0.00048
  E(xc)     -31.54360   -31.54364   -31.97452     0.00218     0.00022    -0.00000
  Local    -277.26489  -277.26016  -165.87462    -0.62749     0.00297     0.00132
  n-local   -25.11703   -25.11404   -26.73162    -0.02520     0.00225    -0.00019
  augment     1.18833     1.18826     2.21170    -0.00705     0.00056     0.00000
  Kinetic   120.74046   120.74248   154.82903    -0.10305    -0.00706     0.00016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.27462     4.28469    -0.86887     0.22510    -0.03317    -0.00061
  in kB       6.84869     6.86483    -1.39209     0.36066    -0.05314    -0.00097
  external pressure =        4.11 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.771E+02 -.388E+00 -.448E+01   0.899E+02 0.430E+00 0.533E+01   -.920E+01 -.593E-01 -.532E+00   -.144E-04 0.101E-04 -.924E-06
   0.382E+02 -.666E+02 -.444E+01   -.444E+02 0.774E+02 0.526E+01   0.451E+01 -.787E+01 -.522E+00   0.206E-04 -.436E-05 -.572E-06
   0.389E+02 0.669E+02 -.452E+01   -.455E+02 -.784E+02 0.541E+01   0.469E+01 0.807E+01 -.542E+00   0.176E-04 0.159E-04 0.191E-06
   -.179E-01 -.259E+00 0.954E+01   0.268E-01 0.643E+00 -.160E+02   0.157E-02 0.154E+00 0.549E+01   0.616E-04 0.383E-04 0.686E-05
 -----------------------------------------------------------------------------------------------
   -.111E-02 -.290E+00 -.389E+01   -.156E-13 -.400E-14 0.355E-14   0.586E-03 0.290E+00 0.389E+01   0.854E-04 0.600E-04 0.556E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.662679     -0.017914      0.320380
      4.53013      5.81383      5.00000        -1.697025      2.919909      0.297399
      4.53013      4.18617      5.00000        -1.976262     -3.439471      0.344268
      5.00000      4.99500      4.93794         0.010609      0.537476     -0.962047
 -----------------------------------------------------------------------------------
    total drift:                               -0.000440     -0.000070      0.000172


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.98852712 eV

  energy  without entropy=      -18.98852712  energy(sigma->0) =      -18.98852712
 d Force =-0.2223007E-04[-0.274E-02, 0.270E-02]  d Energy =-0.1156479E-04-0.107E-04
 d Force =-0.6993263E-04[-0.335E-02, 0.321E-02]  d Ewald  =-0.4862134E-04-0.213E-04
 


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


    POTLOK:  cpu time      1.8478: real time      1.8479


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


 stress matrix after NEB project (eV)
      4.27462      0.22510     -0.00061
      0.22510      4.28469     -0.03317
     -0.00061     -0.03317     -0.86887
  FORCES: max atom, RMS     1.102056    0.551028
  FORCE total and by dimension    1.102056    0.962047
  Stress total and by dimension    6.122856    4.284687


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


      MLFF:  cpu time      0.0019: real time      0.0025
    WAVPRE:  cpu time      0.3435: real time      0.3440
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0068: real time      0.0069
     LOOP+:  cpu time     31.3726: real time     31.3820


--------------------------------------- Ionic step        5  -------------------------------------------




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


    POTLOK:  cpu time      1.6784: real time      1.6785
    SETDIJ:  cpu time      0.1710: real time      0.1713
     EDDAV:  cpu time      0.2882: real time      0.2882
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0893: real time      0.0893
    MIXING:  cpu time      0.0784: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time      2.3055: real time      2.3059

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2199492E-03  (-0.4452757E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3565839 magnetization 

 Broyden mixing:
  rms(total) = 0.14557E-01    rms(broyden)= 0.14459E-01
  rms(prec ) = 0.17653E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72052490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64407414
  PAW double counting   =       683.90210974     -685.63904356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11521741
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98874633 eV

  energy without entropy =      -18.98874633  energy(sigma->0) =      -18.98874633


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




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


    POTLOK:  cpu time      1.6604: real time      1.6609
    SETDIJ:  cpu time      0.1714: real time      0.1715
     EDDAV:  cpu time      0.4878: real time      0.4879
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0874: real time      0.0875
    MIXING:  cpu time      0.0786: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time      2.4858: real time      2.4864

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6206938E-04  (-0.4707619E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567087 magnetization 

 Broyden mixing:
  rms(total) = 0.95624E-02    rms(broyden)= 0.95538E-02
  rms(prec ) = 0.11720E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4495
  1.4495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.71410826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64378071
  PAW double counting   =       683.93833025     -685.67516427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.12137835
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98868426 eV

  energy without entropy =      -18.98868426  energy(sigma->0) =      -18.98868426


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




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


    POTLOK:  cpu time      1.6630: real time      1.6635
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.3863: real time      0.3871
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0895: real time      0.0895
    MIXING:  cpu time      0.0794: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time      2.3895: real time      2.3908

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2056743E-03  (-0.7615878E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566174 magnetization 

 Broyden mixing:
  rms(total) = 0.22750E-02    rms(broyden)= 0.22717E-02
  rms(prec ) = 0.25129E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4962
  1.1723  1.8202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.73139710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64467295
  PAW double counting   =       683.93471938     -685.67174981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10457966
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98847859 eV

  energy without entropy =      -18.98847859  energy(sigma->0) =      -18.98847859


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      1.6577: real time      1.6577
    SETDIJ:  cpu time      0.1713: real time      0.1715
     EDDAV:  cpu time      0.2903: real time      0.2903
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0892: real time      0.0892
    MIXING:  cpu time      0.0799: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time      2.2885: real time      2.2888

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1383748E-04  (-0.8213333E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566469 magnetization 

 Broyden mixing:
  rms(total) = 0.80708E-03    rms(broyden)= 0.80668E-03
  rms(prec ) = 0.93201E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4884
  2.2603  1.1024  1.1024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72588119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64436579
  PAW double counting   =       683.92046830     -685.65739689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10990409
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98849242 eV

  energy without entropy =      -18.98849242  energy(sigma->0) =      -18.98849242


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




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


    POTLOK:  cpu time      1.6485: real time      1.6488
    SETDIJ:  cpu time      0.1724: real time      0.1724
     EDDAV:  cpu time      0.3843: real time      0.3843
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0871: real time      0.0871
    MIXING:  cpu time      0.0811: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time      2.3734: real time      2.3736

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7922425E-05  (-0.3092332E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566538 magnetization 

 Broyden mixing:
  rms(total) = 0.44118E-03    rms(broyden)= 0.44110E-03
  rms(prec ) = 0.58864E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6079
  2.4533  1.7813  1.0652  1.1316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72419377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64426785
  PAW double counting   =       683.91032282     -685.64724991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11150299
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850035 eV

  energy without entropy =      -18.98850035  energy(sigma->0) =      -18.98850035


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      1.6568: real time      1.6569
    SETDIJ:  cpu time      0.1719: real time      0.1719
     EDDAV:  cpu time      0.4856: real time      0.4859
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0881: real time      0.0882
    MIXING:  cpu time      0.0807: real time      0.0807
    --------------------------------------------
      LOOP:  cpu time      2.4832: real time      2.4837

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6748013E-05  (-0.2180544E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566545 magnetization 

 Broyden mixing:
  rms(total) = 0.65459E-04    rms(broyden)= 0.65275E-04
  rms(prec ) = 0.19670E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5329
  2.5997  1.8679  1.1431  1.0876  0.9661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72409059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64425871
  PAW double counting   =       683.90385188     -685.64079059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11159217
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850709 eV

  energy without entropy =      -18.98850709  energy(sigma->0) =      -18.98850709


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      1.6529: real time      1.6535
    SETDIJ:  cpu time      0.1725: real time      0.1725
     EDDAV:  cpu time      0.4884: real time      0.4884
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0897: real time      0.0897
    MIXING:  cpu time      0.0816: real time      0.0816
    --------------------------------------------
      LOOP:  cpu time      2.4851: real time      2.4858

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3514193E-05  (-0.2341196E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566543 magnetization 

 Broyden mixing:
  rms(total) = 0.67928E-04    rms(broyden)= 0.67925E-04
  rms(prec ) = 0.16385E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6244
  2.6985  2.1193  1.4906  1.4906  0.9737  0.9737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72410576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64425894
  PAW double counting   =       683.90198307     -685.63892109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11158143
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851061 eV

  energy without entropy =      -18.98851061  energy(sigma->0) =      -18.98851061


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      1.6510: real time      1.6513
    SETDIJ:  cpu time      0.1720: real time      0.1720
     EDDAV:  cpu time      0.4914: real time      0.4918
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0916: real time      0.0916
    MIXING:  cpu time      0.0816: real time      0.0816
    --------------------------------------------
      LOOP:  cpu time      2.4878: real time      2.4885

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9637320E-05  (-0.1014599E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566565 magnetization 

 Broyden mixing:
  rms(total) = 0.30249E-04    rms(broyden)= 0.30233E-04
  rms(prec ) = 0.65659E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8263
  4.1971  2.5619  1.6566  1.3605  0.9615  1.0230  1.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72352094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64422294
  PAW double counting   =       683.90212937     -685.63905545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11215183
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852025 eV

  energy without entropy =      -18.98852025  energy(sigma->0) =      -18.98852025


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      1.6388: real time      1.6394
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.4786: real time      0.4787
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0863: real time      0.0863
    MIXING:  cpu time      0.0824: real time      0.0824
    --------------------------------------------
      LOOP:  cpu time      2.4581: real time      2.4587

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2872405E-05  (-0.1620051E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566540 magnetization 

 Broyden mixing:
  rms(total) = 0.25402E-04    rms(broyden)= 0.25395E-04
  rms(prec ) = 0.43296E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0803
  5.6261  2.5355  2.5355  1.5113  1.5113  0.9730  0.9748  0.9748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72400813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64424784
  PAW double counting   =       683.90224865     -685.63918126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11168588
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852312 eV

  energy without entropy =      -18.98852312  energy(sigma->0) =      -18.98852312


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      1.6203: real time      1.6209
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.2826: real time      0.2830
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0873: real time      0.0873
    MIXING:  cpu time      0.0829: real time      0.0829
    --------------------------------------------
      LOOP:  cpu time      2.2450: real time      2.2460

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3039710E-05  (-0.1617886E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566537 magnetization 

 Broyden mixing:
  rms(total) = 0.17172E-04    rms(broyden)= 0.17169E-04
  rms(prec ) = 0.25383E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0814
  6.4021  2.8537  2.5070  1.7333  1.2930  1.0050  1.0050  0.9573  0.9761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72398146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64424401
  PAW double counting   =       683.90183950     -685.63877605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11170781
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852616 eV

  energy without entropy =      -18.98852616  energy(sigma->0) =      -18.98852616


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      1.6159: real time      1.6160
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.4731: real time      0.4736
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2609: real time      2.2615

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5331126E-06  (-0.1831593E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566537 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72376341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64423210
  PAW double counting   =       683.90188778     -685.63882197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11191685
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852669 eV

  energy without entropy =      -18.98852669  energy(sigma->0) =      -18.98852669


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9812       2 -44.0565       3 -43.9096       4 -72.5010
 
 
 
 E-fermi :  -5.1255     XC(G=0):  -0.6542     alpha+bet : -0.1697

 val. band max:       -5.4047215101   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6349942470   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7697272631
 Fermi energy:        -5.1254546601

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3056      2.00000
      2     -12.2151      2.00000
      3     -12.1305      2.00000
      4      -5.4047      2.00000
      5      -0.6350      0.00000
      6       0.8467      0.00000
      7       0.9250      0.00000
      8       0.9332      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.366  -4.084  -0.000   0.001   0.016
 -4.084  -6.964  -0.000   0.002   0.032
 -0.000  -0.000  -0.325  -0.000  -0.000
  0.001   0.002  -0.000  -0.326   0.002
  0.016   0.032  -0.000   0.002  -0.293
 total augmentation occupancy for first ion, spin component:           1
  4.115  -0.784   0.004  -0.047  -0.752
 -0.784   0.176  -0.001   0.010   0.140
  0.004  -0.001   0.018  -0.000  -0.001
 -0.047   0.010  -0.000   0.046   0.006
 -0.752   0.140  -0.001   0.006   0.138


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


    CHARGE:  cpu time      0.0909: real time      0.0909
    FORLOC:  cpu time      0.1278: real time      0.1278
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1877: real time      0.1877
    FORCOR:  cpu time      1.6385: real time      1.6385
    FORHAR:  cpu time      0.3917: real time      0.3921
    MIXING:  cpu time      0.0837: real time      0.0837
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      84.34692    84.34696   -42.89582    -0.90727     0.04001    -0.00142
  Hartree   131.69362   131.69403   109.33615    -0.07843    -0.00790    -0.00048
  E(xc)     -31.54360   -31.54364   -31.97451    -0.00218    -0.00022    -0.00000
  Local    -277.26491  -277.26021  -165.87465     0.62746    -0.00296     0.00132
  n-local   -25.11705   -25.11405   -26.73164     0.02520    -0.00225    -0.00019
  augment     1.18834     1.18826     2.21170     0.00705    -0.00056     0.00000
  Kinetic   120.74052   120.74252   154.82910     0.10303     0.00706     0.00016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.27470     4.28472    -0.86879    -0.22514     0.03317    -0.00060
  in kB       6.84883     6.86489    -1.39196    -0.36071     0.05315    -0.00096
  external pressure =        4.11 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.771E+02 0.388E+00 -.448E+01   0.899E+02 -.430E+00 0.533E+01   -.920E+01 0.593E-01 -.532E+00   0.504E-05 -.199E-04 0.274E-05
   0.389E+02 -.669E+02 -.452E+01   -.455E+02 0.784E+02 0.541E+01   0.469E+01 -.807E+01 -.542E+00   -.101E-04 0.392E-05 0.452E-05
   0.382E+02 0.666E+02 -.444E+01   -.444E+02 -.774E+02 0.526E+01   0.451E+01 0.787E+01 -.522E+00   0.861E-05 -.785E-05 0.133E-05
   -.179E-01 0.259E+00 0.954E+01   0.268E-01 -.643E+00 -.160E+02   0.163E-02 -.154E+00 0.549E+01   0.312E-04 -.126E-03 0.357E-04
 -----------------------------------------------------------------------------------------------
   -.108E-02 0.290E+00 -.389E+01   0.115E-13 0.322E-14 0.000E+00   0.654E-03 -.290E+00 0.389E+01   0.348E-04 -.150E-03 0.443E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.662661      0.017927      0.320383
      4.53013      5.81383      5.00000        -1.976270      3.439458      0.344267
      4.53013      4.18617      5.00000        -1.697026     -2.919888      0.297397
      5.00000      5.00500      4.93794         0.010635     -0.537496     -0.962047
 -----------------------------------------------------------------------------------
    total drift:                               -0.000389      0.000047      0.000164


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.98852669 eV

  energy  without entropy=      -18.98852669  energy(sigma->0) =      -18.98852669
 d Force =-0.1033715E-06[-0.537E-02, 0.537E-02]  d Energy =-0.4342518E-06 0.331E-06
 d Force = 0.4336809E-18[-0.643E-02, 0.643E-02]  d Ewald  = 0.2842171E-13-0.284E-13
 


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


    POTLOK:  cpu time      1.8290: real time      1.8295


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


 stress matrix after NEB project (eV)
      4.27470     -0.22514     -0.00060
     -0.22514      4.28472      0.03317
     -0.00060      0.03317     -0.86879
  FORCES: max atom, RMS     1.102066    0.551033
  FORCE total and by dimension    1.102066    0.962047
  Stress total and by dimension    6.122932    4.284724


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


      MLFF:  cpu time      0.0013: real time      0.0020
    WAVPRE:  cpu time      0.3374: real time      0.3374
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0068: real time      0.0068
     LOOP+:  cpu time     31.3309: real time     31.3409


--------------------------------------- Ionic step        6  -------------------------------------------




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


    POTLOK:  cpu time      1.6504: real time      1.6509
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.2823: real time      0.2823
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0855: real time      0.0855
    MIXING:  cpu time      0.0778: real time      0.0778
    --------------------------------------------
      LOOP:  cpu time      2.2671: real time      2.2675

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6398355E-02  (-0.2282224E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3562345 magnetization 

 Broyden mixing:
  rms(total) = 0.87792E-02    rms(broyden)= 0.85957E-02
  rms(prec ) = 0.10640E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.71334766
  -Hartree energ DENC   =      -372.69137873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64263396
  PAW double counting   =       683.90208740     -685.63902056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.06435624
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99492451 eV

  energy without entropy =      -18.99492451  energy(sigma->0) =      -18.99492451


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




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time      1.6376: real time      1.6377
    SETDIJ:  cpu time      0.1707: real time      0.1708
     EDDAV:  cpu time      0.3819: real time      0.3826
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0860: real time      0.0860
    MIXING:  cpu time      0.0788: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time      2.3551: real time      2.3559

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2264651E-04  (-0.2030830E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3563636 magnetization 

 Broyden mixing:
  rms(total) = 0.60607E-02    rms(broyden)= 0.60527E-02
  rms(prec ) = 0.75639E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3067
  1.3067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.71334766
  -Hartree energ DENC   =      -372.66566140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64118356
  PAW double counting   =       683.76069981     -685.49707981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.08915368
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99490187 eV

  energy without entropy =      -18.99490187  energy(sigma->0) =      -18.99490187


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




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


    POTLOK:  cpu time      1.6384: real time      1.6385
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.3785: real time      0.3791
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0848: real time      0.0848
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.3516: real time      2.3522

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7614960E-04  (-0.2610388E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3563656 magnetization 

 Broyden mixing:
  rms(total) = 0.18060E-02    rms(broyden)= 0.18045E-02
  rms(prec ) = 0.21654E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5045
  1.1003  1.9088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.71334766
  -Hartree energ DENC   =      -372.66163836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64091152
  PAW double counting   =       683.57913264     -685.31524821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09309296
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99482572 eV

  energy without entropy =      -18.99482572  energy(sigma->0) =      -18.99482572


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      1.6300: real time      1.6304
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.4752: real time      0.4752
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0840: real time      0.0840
    MIXING:  cpu time      0.0795: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time      2.4397: real time      2.4402

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5574448E-05  (-0.6263720E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3563723 magnetization 

 Broyden mixing:
  rms(total) = 0.68124E-03    rms(broyden)= 0.68079E-03
  rms(prec ) = 0.88649E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3286
  2.0182  0.9839  0.9839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.71334766
  -Hartree energ DENC   =      -372.65952929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64077862
  PAW double counting   =       683.52495852     -685.26097364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09517516
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99483129 eV

  energy without entropy =      -18.99483129  energy(sigma->0) =      -18.99483129


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      1.6322: real time      1.6325
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.4751: real time      0.4754
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2785: real time      2.2790

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8927789E-06  (-0.1067022E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3563723 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.71334766
  -Hartree energ DENC   =      -372.66051172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64082675
  PAW double counting   =       683.44599443     -685.18199220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09425910
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99483218 eV

  energy without entropy =      -18.99483218  energy(sigma->0) =      -18.99483218


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9762       2 -43.9774       3 -43.9763       4 -72.5012
 
 
 
 E-fermi :  -5.1207     XC(G=0):  -0.6448     alpha+bet : -0.1697

 val. band max:       -5.4074022920   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6313136056   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7760886864
 Fermi energy:        -5.1207265069

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3048      2.00000
      2     -12.1677      2.00000
      3     -12.1672      2.00000
      4      -5.4074      2.00000
      5      -0.6313      0.00000
      6       0.8498      0.00000
      7       0.9285      0.00000
      8       0.9394      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.366  -4.084  -0.000   0.001   0.016
 -4.084  -6.963  -0.000   0.002   0.032
 -0.000  -0.000  -0.325  -0.000  -0.000
  0.001   0.002  -0.000  -0.326   0.002
  0.016   0.032  -0.000   0.002  -0.293
 total augmentation occupancy for first ion, spin component:           1
  4.115  -0.784   0.000  -0.051  -0.751
 -0.784   0.176  -0.000   0.011   0.139
  0.000  -0.000   0.018  -0.000  -0.000
 -0.051   0.011  -0.000   0.046   0.006
 -0.751   0.139  -0.000   0.006   0.138


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


    CHARGE:  cpu time      0.0875: real time      0.0875
    FORLOC:  cpu time      0.1276: real time      0.1276
    FORNL :  cpu time      0.0125: real time      0.0125
    STRESS:  cpu time      0.1874: real time      0.1874
    FORCOR:  cpu time      1.6414: real time      1.6414
    FORHAR:  cpu time      0.3922: real time      0.3922
    MIXING:  cpu time      0.0791: real time      0.0791
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      84.22105    84.22189   -42.72963    -0.00000     0.00000    -0.00067
  Hartree   131.65852   131.65868   109.34175    -0.00006    -0.00004    -0.00042
  E(xc)     -31.54029   -31.54032   -31.97033     0.00002    -0.00001    -0.00000
  Local    -277.15052  -277.14686  -165.99099     0.00057    -0.00004     0.00085
  n-local   -25.10202   -25.09920   -26.71888     0.00001    -0.00001    -0.00023
  augment     1.18862     1.18856     2.20903     0.00001     0.00000    -0.00002
  Kinetic   120.73624   120.73807   154.76870     0.00035     0.00003     0.00006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.24246     4.25169    -0.85947     0.00089    -0.00007    -0.00044
  in kB       6.79717     6.81196    -1.37703     0.00143    -0.00012    -0.00070
  external pressure =        4.08 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
 -----------------------------------------------------------------------------------------------
   -.770E+02 0.168E-03 -.484E+01   0.899E+02 -.401E-15 0.575E+01   -.919E+01 -.205E-04 -.575E+00   -.488E-04 -.125E-04 0.110E-02
   0.385E+02 -.667E+02 -.484E+01   -.449E+02 0.778E+02 0.575E+01   0.459E+01 -.796E+01 -.575E+00   -.168E-03 0.276E-03 0.124E-02
   0.385E+02 0.667E+02 -.484E+01   -.449E+02 -.778E+02 0.575E+01   0.459E+01 0.796E+01 -.575E+00   0.240E-03 0.386E-03 0.119E-02
   -.117E-01 0.468E-02 0.103E+02   0.140E-01 -.128E-13 -.173E+02   0.201E-02 0.709E-03 0.593E+01   -.183E-04 -.437E-02 0.409E-02
 -----------------------------------------------------------------------------------------------
   0.815E-03 0.389E-02 -.421E+01   0.148E-13 0.960E-15 0.000E+00   -.121E-02 0.198E-03 0.420E+01   0.459E-05 -.372E-02 0.762E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.641711      0.000045      0.344425
      4.53013      5.81383      5.00000        -1.822724      3.157157      0.344445
      4.53013      4.18617      5.00000        -1.823340     -3.158132      0.344459
      5.00000      5.00000      4.93294         0.004353      0.000930     -1.033329
 -----------------------------------------------------------------------------------
    total drift:                               -0.000394      0.000362      0.000148


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.99483218 eV

  energy  without entropy=      -18.99483218  energy(sigma->0) =      -18.99483218
 d Force = 0.6329857E-02[ 0.516E-02, 0.750E-02]  d Energy = 0.6305493E-02 0.244E-04
 d Force = 0.8474680E-01[ 0.863E-01, 0.832E-01]  d Ewald  = 0.8474600E-01 0.801E-06
 


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


    POTLOK:  cpu time      1.8083: real time      1.8084


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


 stress matrix after NEB project (eV)
      4.24246      0.00089     -0.00044
      0.00089      4.25169     -0.00007
     -0.00044     -0.00007     -0.85947
  FORCES: max atom, RMS     1.033339    0.516669
  FORCE total and by dimension    1.033339    1.033329
  Stress total and by dimension    6.067453    4.251689


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


      MLFF:  cpu time      0.0212: real time      0.0218
    WAVPRE:  cpu time      0.3366: real time      0.3366
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0068: real time      0.0068
     LOOP+:  cpu time     32.4404: real time     32.4498


--------------------------------------- Ionic step        7  -------------------------------------------




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


    POTLOK:  cpu time      1.6506: real time      1.6509
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.2833: real time      0.2835
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0859: real time      0.0859
    MIXING:  cpu time      0.0781: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time      2.2687: real time      2.2692

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.9524823E-02  (-0.4683658E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3570342 magnetization 

 Broyden mixing:
  rms(total) = 0.10074E-01    rms(broyden)= 0.95968E-02
  rms(prec ) = 0.12336E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.87326782
  -Hartree energ DENC   =      -372.71679666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64352652
  PAW double counting   =       683.35911823     -685.09508101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.19110336
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98530647 eV

  energy without entropy =      -18.98530647  energy(sigma->0) =      -18.98530647


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




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time      1.6447: real time      1.6447
    SETDIJ:  cpu time      0.1708: real time      0.1710
     EDDAV:  cpu time      0.3814: real time      0.3814
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0828: real time      0.0828
    MIXING:  cpu time      0.0782: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time      2.3580: real time      2.3582

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1260629E-04  (-0.3287318E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3569273 magnetization 

 Broyden mixing:
  rms(total) = 0.74680E-02    rms(broyden)= 0.74518E-02
  rms(prec ) = 0.94714E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9567
  0.9567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.87326782
  -Hartree energ DENC   =      -372.76801378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64646073
  PAW double counting   =       683.42868523     -685.16553790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.14191797
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98529386 eV

  energy without entropy =      -18.98529386  energy(sigma->0) =      -18.98529386


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




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      1.6278: real time      1.6281
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.3807: real time      0.3807
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0839: real time      0.0839
    MIXING:  cpu time      0.0788: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      2.3429: real time      2.3431

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8477648E-04  (-0.2571968E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3569109 magnetization 

 Broyden mixing:
  rms(total) = 0.32487E-02    rms(broyden)= 0.32477E-02
  rms(prec ) = 0.41406E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4701
  1.0160  1.9242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.87326782
  -Hartree energ DENC   =      -372.77887349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64709089
  PAW double counting   =       683.76048154     -685.49780199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.13113585
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98520908 eV

  energy without entropy =      -18.98520908  energy(sigma->0) =      -18.98520908


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      1.6276: real time      1.6282
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.3789: real time      0.3791
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0848: real time      0.0848
    MIXING:  cpu time      0.0797: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.3425: real time      2.3433

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5387314E-05  (-0.1310054E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3569116 magnetization 

 Broyden mixing:
  rms(total) = 0.95937E-03    rms(broyden)= 0.95929E-03
  rms(prec ) = 0.12791E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7658
  1.0069  2.1452  2.1452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.87326782
  -Hartree energ DENC   =      -372.78245584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64736352
  PAW double counting   =       684.15601865     -685.89368302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.12748760
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98521447 eV

  energy without entropy =      -18.98521447  energy(sigma->0) =      -18.98521447


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      1.6355: real time      1.6355
    SETDIJ:  cpu time      0.1710: real time      0.1714
     EDDAV:  cpu time      0.3806: real time      0.3806
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0846: real time      0.0846
    MIXING:  cpu time      0.0798: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time      2.3515: real time      2.3519

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7441516E-05  (-0.1201241E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3569147 magnetization 

 Broyden mixing:
  rms(total) = 0.36099E-03    rms(broyden)= 0.36015E-03
  rms(prec ) = 0.59133E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5362
  2.5714  1.6043  1.1828  0.7863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.87326782
  -Hartree energ DENC   =      -372.78158474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64733402
  PAW double counting   =       684.50014952     -686.23793286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.12820278
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98520703 eV

  energy without entropy =      -18.98520703  energy(sigma->0) =      -18.98520703


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      1.6179: real time      1.6185
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.3783: real time      0.3783
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1676: real time      2.1681

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2446487E-06  (-0.5706317E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3569147 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.87326782
  -Hartree energ DENC   =      -372.78348146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64743787
  PAW double counting   =       684.48992802     -686.22773238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.12638914
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98520727 eV

  energy without entropy =      -18.98520727  energy(sigma->0) =      -18.98520727


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9859       2 -43.9865       3 -43.9866       4 -72.5003
 
 
 
 E-fermi :  -5.1218     XC(G=0):  -0.6476     alpha+bet : -0.1697

 val. band max:       -5.4020773335   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6287914508   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7732858827
 Fermi energy:        -5.1218077594

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3058      2.00000
      2     -12.1779      2.00000
      3     -12.1774      2.00000
      4      -5.4021      2.00000
      5      -0.6288      0.00000
      6       0.8343      0.00000
      7       0.9319      0.00000
      8       0.9383      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.366  -4.084   0.000   0.001   0.016
 -4.084  -6.964   0.000   0.002   0.032
  0.000   0.000  -0.325  -0.000   0.000
  0.001   0.002  -0.000  -0.326   0.002
  0.016   0.032   0.000   0.002  -0.292
 total augmentation occupancy for first ion, spin component:           1
  4.116  -0.784  -0.000  -0.043  -0.753
 -0.784   0.176   0.000   0.009   0.140
 -0.000   0.000   0.018   0.000   0.000
 -0.043   0.009   0.000   0.046   0.006
 -0.753   0.140   0.000   0.006   0.138


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


    CHARGE:  cpu time      0.0876: real time      0.0876
    FORLOC:  cpu time      0.1275: real time      0.1275
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1875: real time      0.1875
    FORCOR:  cpu time      1.6382: real time      1.6391
    FORHAR:  cpu time      0.3947: real time      0.3947
    MIXING:  cpu time      0.0801: real time      0.0802
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      84.46098    84.46182   -43.04957    -0.00000     0.00000    -0.00057
  Hartree   131.72695   131.72717   109.33153    -0.00003     0.00001    -0.00042
  E(xc)     -31.54671   -31.54674   -31.97842    -0.00000     0.00000    -0.00000
  Local    -277.37183  -277.36825  -165.76766     0.00008     0.00002     0.00088
  n-local   -25.13089   -25.12806   -26.74322     0.00000     0.00002    -0.00019
  augment     1.18813     1.18807     2.21416     0.00000    -0.00000    -0.00001
  Kinetic   120.74413   120.74590   154.88507     0.00000    -0.00005     0.00012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.30162     4.31077    -0.87724     0.00005    -0.00000    -0.00019
  in kB       6.89196     6.90662    -1.40549     0.00008    -0.00001    -0.00031
  external pressure =        4.13 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.771E+02 -.109E-03 -.412E+01   0.900E+02 -.400E-15 0.491E+01   -.921E+01 -.275E-04 -.490E+00   0.154E-03 0.130E-03 -.863E-03
   0.386E+02 -.668E+02 -.412E+01   -.450E+02 0.780E+02 0.491E+01   0.461E+01 -.798E+01 -.490E+00   -.371E-04 0.148E-03 -.864E-03
   0.386E+02 0.668E+02 -.412E+01   -.450E+02 -.780E+02 0.491E+01   0.461E+01 0.798E+01 -.490E+00   -.129E-03 -.607E-04 -.863E-03
   -.116E-01 -.682E-03 0.878E+01   0.140E-01 0.125E-16 -.147E+02   0.202E-02 -.170E-03 0.505E+01   -.141E-03 0.807E-03 -.266E-02
 -----------------------------------------------------------------------------------------------
   0.975E-03 -.788E-03 -.358E+01   -.144E-14 -.387E-15 0.178E-14   -.120E-02 -.207E-03 0.358E+01   -.152E-03 0.102E-02 -.525E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.683663     -0.000014      0.296137
      4.53013      5.81383      5.00000        -1.844042      3.194021      0.296173
      4.53013      4.18617      5.00000        -1.843987     -3.193955      0.296163
      5.00000      5.00000      4.94294         0.004366     -0.000052     -0.888473
 -----------------------------------------------------------------------------------
    total drift:                               -0.000378      0.000030     -0.000220


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.98520727 eV

  energy  without entropy=      -18.98520727  energy(sigma->0) =      -18.98520727
 d Force =-0.9609010E-02[-0.888E-02,-0.103E-01]  d Energy =-0.9624909E-02 0.159E-04
 d Force =-0.1599067E+00[-0.147E+00,-0.173E+00]  d Ewald  =-0.1599202E+00 0.135E-04
 


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


    POTLOK:  cpu time      1.7874: real time      1.7874


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


 stress matrix after NEB project (eV)
      4.30162      0.00005     -0.00019
      0.00005      4.31077     -0.00000
     -0.00019     -0.00000     -0.87724
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    6.152745    4.310773


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     31.8981: real time     31.9098
    4ORBIT:  cpu time      0.0000: real time      0.0000

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

   base                                    :      30000. kBytes
   nonl-proj                               :       3463. kBytes
   fftplans                                :      94700. kBytes
   grid                                    :     169030. kBytes
   one-center                              :         12. kBytes
   wavefun                                 :       2311. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      239.846
                            User time (sec):      224.661
                          System time (sec):       15.185
                         Elapsed time (sec):      240.263
  
                   Maximum memory used (kb):      667432.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      5108132
                          Major page faults:            3
                 Voluntary context switches:          912
