 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 0.95
   2  0.453  0.581  0.500-   4 0.95
   3  0.453  0.419  0.500-   4 0.95
   4  0.500  0.500  0.514-   2 0.95   3 0.95   1 0.95
 

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


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

                                     Primitive cell                                     

  volume of cell :    1000.0000

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

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

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

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

 
 
 KPOINTS: Gamma molecular cell                    

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

 Generating k-lattice:

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

  Length of vectors
     0.100000000  0.100000000  0.100000000

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

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


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




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

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

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

 Ewald summation
   EWALD_CUTOFF =   4.00

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

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 
 k-points in units of 2pi/SCALE and weight: Gamma molecular cell                    
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Gamma molecular cell                    
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.59397309  0.50000000  0.50000000
   0.45301346  0.58138308  0.50000000
   0.45301346  0.41861692  0.50000000
   0.50000000  0.50000000  0.51446480
 
 position of ions in cartesian coordinates  (Angst):
   5.93973088  5.00000000  5.00000000
   4.53013456  5.81383082  5.00000000
   4.53013456  4.18616918  5.00000000
   5.00000000  5.00000000  5.14464801
 


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


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

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

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


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


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

   base                                    :      30000. kBytes
   nonl-proj                               :       3463. kBytes
   fftplans                                :      94700. kBytes
   grid                                    :     169030. kBytes
   one-center                              :         12. kBytes
   wavefun                                 :       2311. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 33   NGZ = 33
  (NGX  =140   NGY  =140   NGZ  =140)
  gives a total of  35937 points

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


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


 Maximum index for augmentation-charges         4067 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0015: real time      0.0015


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




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


    POTLOK:  cpu time      1.6813: real time      1.6834
    SETDIJ:  cpu time      0.1707: real time      0.1708
     EDDAV:  cpu time      0.4255: real time      0.4260
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2776: real time      2.2803

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2779497E+02  (-0.2026830E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -325.92977609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89162869
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.71900504
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        27.79497091 eV

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


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




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


     EDDAV:  cpu time      0.3927: real time      0.3933
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3928: real time      0.3934

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4832274E+02  (-0.4832274E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -325.92977609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89162869
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -146.04174520
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.52776925 eV

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


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




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


     EDDAV:  cpu time      0.2937: real time      0.2943
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2938: real time      0.2944

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2527140E+01  (-0.2527140E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -325.92977609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89162869
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.56888553
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.05490958 eV

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


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




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


     EDDAV:  cpu time      0.4912: real time      0.4920
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4913: real time      0.4921

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2263383E-01  (-0.2263383E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62797880
  -Hartree energ DENC   =      -325.92977609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89162869
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.59151936
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.07754341 eV

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


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




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


     EDDAV:  cpu time      0.3910: real time      0.3916
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0943: real time      0.0944
    MIXING:  cpu time      0.0783: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time      0.5636: real time      0.5645

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

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

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

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


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




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


    POTLOK:  cpu time      1.6363: real time      1.6383
    SETDIJ:  cpu time      0.1713: real time      0.1714
     EDDAV:  cpu time      0.2964: real time      0.2968
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0814: real time      0.0815
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.2644: real time      2.2671

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6287: real time      1.6306
    SETDIJ:  cpu time      0.1704: real time      0.1706
     EDDAV:  cpu time      0.2967: real time      0.2977
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0805: real time      0.0807
    MIXING:  cpu time      0.0795: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time      2.2560: real time      2.2592

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6238: real time      1.6257
    SETDIJ:  cpu time      0.1710: real time      0.1716
     EDDAV:  cpu time      0.2979: real time      0.2983
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0806: real time      0.0807
    MIXING:  cpu time      0.0798: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time      2.2531: real time      2.2563

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6205: real time      1.6226
    SETDIJ:  cpu time      0.1710: real time      0.1711
     EDDAV:  cpu time      0.4966: real time      0.4973
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0800: real time      0.0802
    MIXING:  cpu time      0.0808: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time      2.4489: real time      2.4523

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6215: real time      1.6235
    SETDIJ:  cpu time      0.1711: real time      0.1712
     EDDAV:  cpu time      0.2970: real time      0.2976
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0806: real time      0.0807
    MIXING:  cpu time      0.0810: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time      2.2513: real time      2.2542

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6226: real time      1.6244
    SETDIJ:  cpu time      0.1709: real time      0.1716
     EDDAV:  cpu time      0.4993: real time      0.5001
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0828: real time      0.0829
    MIXING:  cpu time      0.0813: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time      2.4571: real time      2.4605

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6193: real time      1.6211
    SETDIJ:  cpu time      0.1711: real time      0.1712
     EDDAV:  cpu time      0.4992: real time      0.5001
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0843: real time      0.0844
    MIXING:  cpu time      0.0821: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time      2.4561: real time      2.4591

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6194: real time      1.6213
    SETDIJ:  cpu time      0.1709: real time      0.1715
     EDDAV:  cpu time      0.3000: real time      0.3005
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0865: real time      0.0866
    MIXING:  cpu time      0.0828: real time      0.0829
    --------------------------------------------
      LOOP:  cpu time      2.2598: real time      2.2629

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6232: real time      1.6253
    SETDIJ:  cpu time      0.1713: real time      0.1715
     EDDAV:  cpu time      0.3002: real time      0.3006
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0850: real time      0.0852
    MIXING:  cpu time      0.0836: real time      0.0837
    --------------------------------------------
      LOOP:  cpu time      2.2633: real time      2.2663

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6174: real time      1.6192
    SETDIJ:  cpu time      0.1713: real time      0.1716
     EDDAV:  cpu time      0.3994: real time      0.3999
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0864: real time      0.0867
    MIXING:  cpu time      0.0844: real time      0.0846
    --------------------------------------------
      LOOP:  cpu time      2.3591: real time      2.3620

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6311: real time      1.6329
    SETDIJ:  cpu time      0.1713: real time      0.1714
     EDDAV:  cpu time      0.3907: real time      0.3921
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0814: real time      0.0815
    MIXING:  cpu time      0.0852: real time      0.0853
    --------------------------------------------
      LOOP:  cpu time      2.3597: real time      2.3633

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6220: real time      1.6241
    SETDIJ:  cpu time      0.1714: real time      0.1716
     EDDAV:  cpu time      0.2907: real time      0.2911
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0827: real time      0.0828
    MIXING:  cpu time      0.0860: real time      0.0861
    --------------------------------------------
      LOOP:  cpu time      2.2529: real time      2.2557

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6254: real time      1.6273
    SETDIJ:  cpu time      0.1720: real time      0.1723
     EDDAV:  cpu time      0.3895: real time      0.3900
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0823: real time      0.0826
    MIXING:  cpu time      0.0867: real time      0.0868
    --------------------------------------------
      LOOP:  cpu time      2.3560: real time      2.3590

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6172: real time      1.6190
    SETDIJ:  cpu time      0.1717: real time      0.1719
     EDDAV:  cpu time      0.2889: real time      0.2898
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0832: real time      0.0833
    MIXING:  cpu time      0.0876: real time      0.0877
    --------------------------------------------
      LOOP:  cpu time      2.2487: real time      2.2519

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6321: real time      1.6339
    SETDIJ:  cpu time      0.1717: real time      0.1723
     EDDAV:  cpu time      0.4855: real time      0.4863
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0835: real time      0.0836
    MIXING:  cpu time      0.0885: real time      0.0886
    --------------------------------------------
      LOOP:  cpu time      2.4614: real time      2.4649

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.6142: real time      1.6161
    SETDIJ:  cpu time      0.1714: real time      0.1717
     EDDAV:  cpu time      0.3770: real time      0.3775
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0763: real time      0.0767
    MIXING:  cpu time      0.0888: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time      2.3278: real time      2.3310

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

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

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

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

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


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




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


    POTLOK:  cpu time      1.5669: real time      1.5685
    SETDIJ:  cpu time      0.1715: real time      0.1716
     EDDAV:  cpu time      0.3720: real time      0.3730
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1105: real time      2.1132

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

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

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


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




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

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

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2922      2.00000
      2     -12.0387      2.00000
      3     -12.0383      2.00000
      4      -5.4814      2.00000
      5      -0.6524      0.00000
      6       0.8318      0.00000
      7       0.9235      0.00000
      8       0.9298      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.365  -4.082   0.000  -0.002   0.015
 -4.082  -6.959   0.000  -0.004   0.031
  0.000   0.000  -0.326   0.000   0.000
 -0.002  -0.004   0.000  -0.326  -0.004
  0.015   0.031   0.000  -0.004  -0.295
 total augmentation occupancy for first ion, spin component:           1
  4.100  -0.789  -0.000   0.106  -0.726
 -0.789   0.178   0.000  -0.023   0.136
 -0.000   0.000   0.018  -0.000   0.000
  0.106  -0.023  -0.000   0.045  -0.013
 -0.726   0.136   0.000  -0.013   0.130


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


    CHARGE:  cpu time      0.0891: real time      0.0893
    FORLOC:  cpu time      0.1280: real time      0.1282
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.1876: real time      0.1878
    FORCOR:  cpu time      1.6505: real time      1.6525
    FORHAR:  cpu time      0.3996: real time      0.4000
    MIXING:  cpu time      0.0906: real time      0.0907
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      81.12272    81.12356   -38.61833     0.00000     0.00000     0.00145
  Hartree   130.77062   130.77087   109.47899     0.00000    -0.00000     0.00105
  E(xc)     -31.45496   -31.45499   -31.86339    -0.00000     0.00000     0.00000
  Local    -274.27086  -274.26753  -168.87953    -0.00000     0.00000    -0.00224
  n-local   -24.72422   -24.72152   -26.40223     0.00000     0.00000     0.00040
  augment     1.19515     1.19509     2.15011    -0.00000     0.00000     0.00002
  Kinetic   120.64171   120.64317   153.25733    -0.00000     0.00000    -0.00027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.51101     3.51950    -0.64619    -0.00000     0.00000     0.00041
  in kB       5.62527     5.63887    -1.03531    -0.00000     0.00000     0.00065
  external pressure =        3.41 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.757E+02 -.839E-07 0.102E+02   0.877E+02 -.400E-15 -.121E+02   -.887E+01 -.162E-07 0.120E+01   -.277E-04 0.798E-07 0.285E-05
   0.378E+02 -.655E+02 0.102E+02   -.438E+02 0.759E+02 -.121E+02   0.443E+01 -.768E+01 0.120E+01   0.132E-04 -.241E-04 0.332E-05
   0.378E+02 0.655E+02 0.102E+02   -.438E+02 -.759E+02 -.121E+02   0.443E+01 0.768E+01 0.120E+01   0.131E-04 0.241E-04 0.326E-05
   -.118E-01 -.861E-06 -.218E+02   0.140E-01 0.477E-17 0.362E+02   0.189E-02 -.218E-06 -.126E+02   -.542E-05 0.963E-06 0.124E-04
 -----------------------------------------------------------------------------------------------
   0.782E-03 -.924E-06 0.896E+01   0.727E-14 -.395E-15 0.000E+00   -.117E-02 -.208E-06 -.896E+01   -.672E-05 0.108E-05 0.219E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.112950     -0.000000     -0.634087
      4.53013      5.81383      5.00000        -1.558537      2.699471     -0.634218
      4.53013      4.18617      5.00000        -1.558537     -2.699471     -0.634218
      5.00000      5.00000      5.14465         0.004125     -0.000000      1.902523
 -----------------------------------------------------------------------------------
    total drift:                               -0.000396     -0.000000     -0.000010


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



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

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


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


    POTLOK:  cpu time      1.8377: real time      1.8401


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


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


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


      MLFF:  cpu time      0.0008: real time      0.0017
    WAVPRE:  cpu time      0.3370: real time      0.3373
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0069: real time      0.0069
     LOOP+:  cpu time     48.3207: real time     48.3862


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




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


    POTLOK:  cpu time      1.6570: real time      1.6589
    SETDIJ:  cpu time      0.1713: real time      0.1719
     EDDAV:  cpu time      0.2908: real time      0.2912
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0871: real time      0.0873
    MIXING:  cpu time      0.0781: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time      2.2845: real time      2.2877

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1250824E-02  (-0.1100215E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493692 magnetization 

 Broyden mixing:
  rms(total) = 0.69170E-02    rms(broyden)= 0.68696E-02
  rms(prec ) = 0.83092E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.01971963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55310749
  PAW double counting   =       669.90024059     -671.61300278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70262671
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073721 eV

  energy without entropy =      -19.11073721  energy(sigma->0) =      -19.11073721


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




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


    POTLOK:  cpu time      1.6338: real time      1.6358
    SETDIJ:  cpu time      0.1710: real time      0.1712
     EDDAV:  cpu time      0.3949: real time      0.3955
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0845: real time      0.0847
    MIXING:  cpu time      0.0791: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time      2.3634: real time      2.3665

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2836287E-04  (-0.1474541E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493820 magnetization 

 Broyden mixing:
  rms(total) = 0.48777E-02    rms(broyden)= 0.48729E-02
  rms(prec ) = 0.59746E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1720
  1.1720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.01972011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55311594
  PAW double counting   =       669.78256927     -671.49533096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70266354
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11076557 eV

  energy without entropy =      -19.11076557  energy(sigma->0) =      -19.11076557


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




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


    POTLOK:  cpu time      1.6343: real time      1.6362
    SETDIJ:  cpu time      0.1712: real time      0.1713
     EDDAV:  cpu time      0.3929: real time      0.3935
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0833: real time      0.0838
    MIXING:  cpu time      0.0793: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time      2.3611: real time      2.3642

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5076900E-04  (-0.1237074E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493813 magnetization 

 Broyden mixing:
  rms(total) = 0.18156E-02    rms(broyden)= 0.18145E-02
  rms(prec ) = 0.21070E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4879
  1.1560  1.8198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.02051284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55315057
  PAW double counting   =       669.84558571     -671.55838011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70182196
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11071480 eV

  energy without entropy =      -19.11071480  energy(sigma->0) =      -19.11071480


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




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


    POTLOK:  cpu time      1.6359: real time      1.6376
    SETDIJ:  cpu time      0.1712: real time      0.1713
     EDDAV:  cpu time      0.3929: real time      0.3938
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0842: real time      0.0844
    MIXING:  cpu time      0.0796: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time      2.3638: real time      2.3669

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3518073E-05  (-0.3133125E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493796 magnetization 

 Broyden mixing:
  rms(total) = 0.40332E-03    rms(broyden)= 0.40253E-03
  rms(prec ) = 0.46908E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4198
  2.1218  1.0688  1.0688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.01961079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55310880
  PAW double counting   =       669.93314494     -671.64595661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70266849
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11071832 eV

  energy without entropy =      -19.11071832  energy(sigma->0) =      -19.11071832


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




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


    POTLOK:  cpu time      1.6274: real time      1.6296
    SETDIJ:  cpu time      0.1723: real time      0.1725
     EDDAV:  cpu time      0.3940: real time      0.3946
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0855: real time      0.0856
    MIXING:  cpu time      0.0802: real time      0.0803
    --------------------------------------------
      LOOP:  cpu time      2.3595: real time      2.3627

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2758574E-05  (-0.2869116E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493727 magnetization 

 Broyden mixing:
  rms(total) = 0.24443E-03    rms(broyden)= 0.24434E-03
  rms(prec ) = 0.30038E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4961
  2.4506  1.3564  1.3564  0.8211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.02110666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55320079
  PAW double counting   =       669.92166813     -671.63448411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70126306
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072108 eV

  energy without entropy =      -19.11072108  energy(sigma->0) =      -19.11072108


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




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


    POTLOK:  cpu time      1.6238: real time      1.6258
    SETDIJ:  cpu time      0.1721: real time      0.1722
     EDDAV:  cpu time      0.4940: real time      0.4953
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0841: real time      0.0842
    MIXING:  cpu time      0.0809: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time      2.4550: real time      2.4586

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1595215E-05  (-0.5821935E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493723 magnetization 

 Broyden mixing:
  rms(total) = 0.12822E-03    rms(broyden)= 0.12821E-03
  rms(prec ) = 0.18183E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5279
  2.6045  1.7953  1.2915  0.9742  0.9742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.02104162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55319059
  PAW double counting   =       669.91062561     -671.62343033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70133075
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072268 eV

  energy without entropy =      -19.11072268  energy(sigma->0) =      -19.11072268


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




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


    POTLOK:  cpu time      1.6218: real time      1.6244
    SETDIJ:  cpu time      0.1721: real time      0.1722
     EDDAV:  cpu time      0.5034: real time      0.5042
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0853: real time      0.0854
    MIXING:  cpu time      0.0814: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time      2.4640: real time      2.4677

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1833889E-05  (-0.2743379E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493732 magnetization 

 Broyden mixing:
  rms(total) = 0.31118E-04    rms(broyden)= 0.31067E-04
  rms(prec ) = 0.83429E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6022
  2.6494  2.2374  1.4909  1.3600  0.9378  0.9378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.02070395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316798
  PAW double counting   =       669.90175998     -671.61455413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70165822
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072451 eV

  energy without entropy =      -19.11072451  energy(sigma->0) =      -19.11072451


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




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


    POTLOK:  cpu time      1.6556: real time      1.6577
    SETDIJ:  cpu time      0.1721: real time      0.1722
     EDDAV:  cpu time      0.5029: real time      0.5038
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0911: real time      0.0913
    MIXING:  cpu time      0.0825: real time      0.0827
    --------------------------------------------
      LOOP:  cpu time      2.5043: real time      2.5077

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3059835E-05  (-0.2684939E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493739 magnetization 

 Broyden mixing:
  rms(total) = 0.46032E-04    rms(broyden)= 0.46027E-04
  rms(prec ) = 0.57874E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7765
  3.6895  2.5170  1.6360  1.6360  0.9127  1.0220  1.0220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.02051032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55315502
  PAW double counting   =       669.90226081     -671.61505540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70184151
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072757 eV

  energy without entropy =      -19.11072757  energy(sigma->0) =      -19.11072757


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




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


    POTLOK:  cpu time      1.6650: real time      1.6671
    SETDIJ:  cpu time      0.1714: real time      0.1716
     EDDAV:  cpu time      0.4065: real time      0.4072
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0941: real time      0.0942
    MIXING:  cpu time      0.0831: real time      0.0832
    --------------------------------------------
      LOOP:  cpu time      2.4202: real time      2.4233

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1428140E-05  (-0.6166005E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493729 magnetization 

 Broyden mixing:
  rms(total) = 0.15770E-04    rms(broyden)= 0.15764E-04
  rms(prec ) = 0.24719E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8935
  4.9053  2.5704  1.6591  1.6591  0.9432  0.9432  1.2341  1.2341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.02075535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316880
  PAW double counting   =       669.90517482     -671.61797337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70160772
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072900 eV

  energy without entropy =      -19.11072900  energy(sigma->0) =      -19.11072900


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




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


    POTLOK:  cpu time      1.6430: real time      1.6450
    SETDIJ:  cpu time      0.1712: real time      0.1714
     EDDAV:  cpu time      0.3873: real time      0.3878
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2016: real time      2.2042

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8736246E-06  (-0.2206312E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493729 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62950183
  -Hartree energ DENC   =      -371.02064094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316271
  PAW double counting   =       669.90642490     -671.61922194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70171843
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072987 eV

  energy without entropy =      -19.11072987  energy(sigma->0) =      -19.11072987


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.7774       2 -43.8960       3 -43.8960       4 -72.5182
 
 
 
 E-fermi :  -5.2056     XC(G=0):  -0.6524     alpha+bet : -0.1697

 val. band max:       -5.4814264806   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6514856933   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8299407873
 Fermi energy:        -5.2055643253

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2924      2.00000
      2     -12.0796      2.00000
      3     -11.9974      2.00000
      4      -5.4814      2.00000
      5      -0.6515      0.00000
      6       0.8264      0.00000
      7       0.9256      0.00000
      8       0.9302      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
 -2.364  -4.081   0.000  -0.002   0.015
 -4.081  -6.957   0.000  -0.004   0.031
  0.000   0.000  -0.326  -0.000   0.000
 -0.002  -0.004  -0.000  -0.327  -0.004
  0.015   0.031   0.000  -0.004  -0.296
 total augmentation occupancy for first ion, spin component:           1
  4.087  -0.790  -0.000   0.104  -0.715
 -0.790   0.179   0.000  -0.023   0.135
 -0.000   0.000   0.017  -0.000   0.000
  0.104  -0.023  -0.000   0.044  -0.013
 -0.715   0.135   0.000  -0.013   0.126


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


    CHARGE:  cpu time      0.0955: real time      0.0963
    FORLOC:  cpu time      0.1289: real time      0.1290
    FORNL :  cpu time      0.0136: real time      0.0136
    STRESS:  cpu time      0.1908: real time      0.1910
    FORCOR:  cpu time      1.6504: real time      1.6525
    FORHAR:  cpu time      0.4061: real time      0.4065
    MIXING:  cpu time      0.0843: real time      0.0843
    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      80.25780    81.98966   -38.61800     0.00000    -0.00000     0.08526
  Hartree   130.69692   130.84465   109.47911    -0.00000     0.00000    -0.01716
  E(xc)     -31.45710   -31.45289   -31.86340     0.00000     0.00000    -0.00050
  Local    -273.66573  -274.87100  -168.87987    -0.00000    -0.00000    -0.00646
  n-local   -24.69899   -24.74674   -26.40240    -0.00000    -0.00000    -0.00534
  augment     1.20140     1.18885     2.15018     0.00000    -0.00000    -0.00080
  Kinetic   120.74297   120.54278   153.25771     0.00000    -0.00000     0.01608
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.30814     3.72617    -0.64580     0.00000    -0.00000     0.07108
  in kB       5.30023     5.96999    -1.03469     0.00000    -0.00000     0.11388
  external pressure =        3.41 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.753E+02 0.444E-10 0.101E+02   0.869E+02 -.400E-15 -.119E+02   -.873E+01 -.471E-11 0.118E+01   0.683E-05 -.849E-10 -.553E-05
   0.376E+02 -.659E+02 0.103E+02   -.437E+02 0.765E+02 -.122E+02   0.443E+01 -.777E+01 0.122E+01   -.164E-05 0.373E-05 -.660E-06
   0.376E+02 0.659E+02 0.103E+02   -.437E+02 -.765E+02 -.122E+02   0.443E+01 0.777E+01 0.122E+01   -.164E-05 -.373E-05 -.660E-06
   -.247E+00 -.129E-09 -.218E+02   0.591E+00 0.128E-13 0.362E+02   0.153E+00 0.558E-09 -.126E+02   -.913E-05 -.215E-09 -.111E-04
 -----------------------------------------------------------------------------------------------
   -.277E+00 0.165E-09 0.896E+01   0.866E-14 -.177E-14 0.000E+00   0.277E+00 0.636E-09 -.896E+01   -.558E-05 -.412E-09 -.180E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         2.804593     -0.000000     -0.577245
      4.53013      5.81383      5.00000        -1.651011      2.827774     -0.663403
      4.53013      4.18617      5.00000        -1.651011     -2.827774     -0.663403
      4.99500      5.00000      5.14465         0.497429      0.000000      1.904051
 -----------------------------------------------------------------------------------
    total drift:                               -0.000348      0.000000     -0.000015


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.11072987 eV

  energy  without entropy=      -19.11072987  energy(sigma->0) =      -19.11072987
 d Force =-0.1253884E-02[-0.249E-02,-0.206E-04]  d Energy =-0.1258758E-02 0.487E-05
 d Force =-0.1513078E-02[-0.296E-02,-0.699E-04]  d Ewald  =-0.1523027E-02 0.995E-05
 


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


    POTLOK:  cpu time      1.8400: real time      1.8420


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


 stress matrix after NEB project (eV)
      3.30814     -0.00000      0.07108
      0.00000      3.72617      0.00000
      0.07108     -0.00000     -0.64580
  FORCES: max atom, RMS     1.967955    0.983977
  FORCE total and by dimension    1.967955    1.904051
  Stress total and by dimension    5.025466    3.726172


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


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.3421: real time      0.3426
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0070: real time      0.0070
     LOOP+:  cpu time     28.7115: real time     28.7515


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




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


    POTLOK:  cpu time      1.6885: real time      1.6910
    SETDIJ:  cpu time      0.1710: real time      0.1712
     EDDAV:  cpu time      0.3047: real time      0.3055
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0948: real time      0.0949
    MIXING:  cpu time      0.0786: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time      2.3377: real time      2.3413

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1732252E-03  (-0.4415724E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493043 magnetization 

 Broyden mixing:
  rms(total) = 0.14251E-01    rms(broyden)= 0.14158E-01
  rms(prec ) = 0.17251E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.01738264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55300688
  PAW double counting   =       669.90793379     -671.62073112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70489306
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11090222 eV

  energy without entropy =      -19.11090222  energy(sigma->0) =      -19.11090222


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




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


    POTLOK:  cpu time      1.6724: real time      1.6743
    SETDIJ:  cpu time      0.1719: real time      0.1726
     EDDAV:  cpu time      0.4042: real time      0.4047
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0878: real time      0.0879
    MIXING:  cpu time      0.0793: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time      2.4157: real time      2.4191

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1636984E-04  (-0.4968597E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3494378 magnetization 

 Broyden mixing:
  rms(total) = 0.94525E-02    rms(broyden)= 0.94435E-02
  rms(prec ) = 0.11549E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3332
  1.3332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.00954991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55265432
  PAW double counting   =       670.28841116     -672.00113158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.71243377
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11088585 eV

  energy without entropy =      -19.11088585  energy(sigma->0) =      -19.11088585


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




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


    POTLOK:  cpu time      1.6620: real time      1.6639
    SETDIJ:  cpu time      0.1726: real time      0.1728
     EDDAV:  cpu time      0.2995: real time      0.2999
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0846: real time      0.0848
    MIXING:  cpu time      0.0796: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.2985: real time      2.3011

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1832020E-03  (-0.5976188E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493529 magnetization 

 Broyden mixing:
  rms(total) = 0.27217E-02    rms(broyden)= 0.27187E-02
  rms(prec ) = 0.30848E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5063
  1.1432  1.8693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02700287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55357044
  PAW double counting   =       670.09132634     -671.80423092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.69552957
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11070265 eV

  energy without entropy =      -19.11070265  energy(sigma->0) =      -19.11070265


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




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


    POTLOK:  cpu time      1.6766: real time      1.6791
    SETDIJ:  cpu time      0.1718: real time      0.1720
     EDDAV:  cpu time      0.4029: real time      0.4042
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0865: real time      0.0866
    MIXING:  cpu time      0.0801: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time      2.4180: real time      2.4222

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1622879E-04  (-0.1115518E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493544 magnetization 

 Broyden mixing:
  rms(total) = 0.81483E-03    rms(broyden)= 0.81392E-03
  rms(prec ) = 0.94665E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5133
  2.2585  1.1407  1.1407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02594971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55349132
  PAW double counting   =       669.93587386     -671.64869608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.69660220
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11071888 eV

  energy without entropy =      -19.11071888  energy(sigma->0) =      -19.11071888


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




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


    POTLOK:  cpu time      1.6636: real time      1.6660
    SETDIJ:  cpu time      0.1727: real time      0.1729
     EDDAV:  cpu time      0.4070: real time      0.4077
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0835: real time      0.0837
    MIXING:  cpu time      0.0804: real time      0.0805
    --------------------------------------------
      LOOP:  cpu time      2.4074: real time      2.4109

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7366243E-05  (-0.4699602E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493763 magnetization 

 Broyden mixing:
  rms(total) = 0.44779E-03    rms(broyden)= 0.44761E-03
  rms(prec ) = 0.58133E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5008
  2.3083  0.9124  1.3913  1.3913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02022433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55315535
  PAW double counting   =       669.91443404     -671.62721012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70204511
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072625 eV

  energy without entropy =      -19.11072625  energy(sigma->0) =      -19.11072625


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




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


    POTLOK:  cpu time      1.6616: real time      1.6636
    SETDIJ:  cpu time      0.1716: real time      0.1718
     EDDAV:  cpu time      0.5006: real time      0.5019
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0904: real time      0.0905
    MIXING:  cpu time      0.0813: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time      2.5056: real time      2.5094

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4125891E-05  (-0.9375331E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493749 magnetization 

 Broyden mixing:
  rms(total) = 0.16693E-03    rms(broyden)= 0.16688E-03
  rms(prec ) = 0.27459E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5428
  2.5695  1.6389  1.4977  1.0040  1.0040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02067086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55317862
  PAW double counting   =       669.91252434     -671.62531494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70161146
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073037 eV

  energy without entropy =      -19.11073037  energy(sigma->0) =      -19.11073037


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




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


    POTLOK:  cpu time      1.6709: real time      1.6735
    SETDIJ:  cpu time      0.1722: real time      0.1724
     EDDAV:  cpu time      0.5120: real time      0.5129
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0870: real time      0.0871
    MIXING:  cpu time      0.0814: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time      2.5236: real time      2.5274

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4939220E-05  (-0.3921969E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493720 magnetization 

 Broyden mixing:
  rms(total) = 0.53781E-04    rms(broyden)= 0.53747E-04
  rms(prec ) = 0.15808E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5305
  2.6508  1.9458  1.3220  1.3220  0.9713  0.9713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02116958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55320559
  PAW double counting   =       669.91322643     -671.62602741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70113427
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073531 eV

  energy without entropy =      -19.11073531  energy(sigma->0) =      -19.11073531


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




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


    POTLOK:  cpu time      1.6543: real time      1.6565
    SETDIJ:  cpu time      0.1717: real time      0.1719
     EDDAV:  cpu time      0.5040: real time      0.5050
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0918: real time      0.0918
    MIXING:  cpu time      0.0827: real time      0.0828
    --------------------------------------------
      LOOP:  cpu time      2.5046: real time      2.5080

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7877244E-05  (-0.5748372E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493765 magnetization 

 Broyden mixing:
  rms(total) = 0.54964E-04    rms(broyden)= 0.54953E-04
  rms(prec ) = 0.97409E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6616
  3.2107  2.4915  1.5543  1.5543  0.9765  0.9765  0.8675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.01998567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55313607
  PAW double counting   =       669.90127824     -671.61406264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70227312
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11074319 eV

  energy without entropy =      -19.11074319  energy(sigma->0) =      -19.11074319


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




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


    POTLOK:  cpu time      1.6676: real time      1.6700
    SETDIJ:  cpu time      0.1728: real time      0.1730
     EDDAV:  cpu time      0.5065: real time      0.5072
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0870: real time      0.0871
    MIXING:  cpu time      0.0828: real time      0.0829
    --------------------------------------------
      LOOP:  cpu time      2.5168: real time      2.5203

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3398678E-05  (-0.1740210E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493734 magnetization 

 Broyden mixing:
  rms(total) = 0.24780E-04    rms(broyden)= 0.24767E-04
  rms(prec ) = 0.50381E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8489
  4.6600  2.5492  1.8158  1.4052  1.4052  1.0030  1.0030  0.9496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02058193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316705
  PAW double counting   =       669.89934243     -671.61213226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70170580
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11074659 eV

  energy without entropy =      -19.11074659  energy(sigma->0) =      -19.11074659


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




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


    POTLOK:  cpu time      1.6573: real time      1.6594
    SETDIJ:  cpu time      0.1719: real time      0.1721
     EDDAV:  cpu time      0.3005: real time      0.3012
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0865: real time      0.0866
    MIXING:  cpu time      0.0836: real time      0.0836
    --------------------------------------------
      LOOP:  cpu time      2.3000: real time      2.3031

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3019661E-05  (-0.1550695E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493722 magnetization 

 Broyden mixing:
  rms(total) = 0.22255E-04    rms(broyden)= 0.22243E-04
  rms(prec ) = 0.34866E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0521
  6.2678  2.7411  2.4124  1.5557  1.5557  0.9997  0.9997  0.9464  0.9905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02077193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55317609
  PAW double counting   =       669.90218190     -671.61497482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70152478
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11074961 eV

  energy without entropy =      -19.11074961  energy(sigma->0) =      -19.11074961


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




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


    POTLOK:  cpu time      1.6654: real time      1.6675
    SETDIJ:  cpu time      0.1721: real time      0.1722
     EDDAV:  cpu time      0.4051: real time      0.4058
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0888: real time      0.0890
    MIXING:  cpu time      0.0842: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time      2.4156: real time      2.4187

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1436018E-05  (-0.6097206E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493725 magnetization 

 Broyden mixing:
  rms(total) = 0.98608E-05    rms(broyden)= 0.98563E-05
  rms(prec ) = 0.15090E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0852
  6.8673  2.6899  2.2448  1.8881  1.8881  1.2519  0.9909  0.9909  0.9322  1.1074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02068783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55317096
  PAW double counting   =       669.90602318     -671.61881708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70160420
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11075104 eV

  energy without entropy =      -19.11075104  energy(sigma->0) =      -19.11075104


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




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


    POTLOK:  cpu time      1.6561: real time      1.6585
    SETDIJ:  cpu time      0.1715: real time      0.1717
     EDDAV:  cpu time      0.3817: real time      0.3822
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2094: real time      2.2125

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6247352E-06  (-0.1511223E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493725 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62940193
  -Hartree energ DENC   =      -371.02056198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316400
  PAW double counting   =       669.90500587     -671.61779863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70172485
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11075167 eV

  energy without entropy =      -19.11075167  energy(sigma->0) =      -19.11075167


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9362       2 -43.8166       3 -43.8166       4 -72.5182
 
 
 
 E-fermi :  -5.2069     XC(G=0):  -0.6552     alpha+bet : -0.1697

 val. band max:       -5.4814188923   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6528116560   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8286072363
 Fermi energy:        -5.2069267425

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2924      2.00000
      2     -12.0791      2.00000
      3     -11.9979      2.00000
      4      -5.4814      2.00000
      5      -0.6528      0.00000
      6       0.8256      0.00000
      7       0.9215      0.00000
      8       0.9283      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  -0.002   0.016
 -4.084  -6.962   0.000  -0.004   0.031
  0.000   0.000  -0.325  -0.000   0.000
 -0.002  -0.004  -0.000  -0.326  -0.005
  0.016   0.031   0.000  -0.005  -0.294
 total augmentation occupancy for first ion, spin component:           1
  4.111  -0.787  -0.000   0.109  -0.737
 -0.787   0.178   0.000  -0.023   0.137
 -0.000   0.000   0.018  -0.000   0.000
  0.109  -0.023  -0.000   0.046  -0.014
 -0.737   0.137   0.000  -0.014   0.133


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


    CHARGE:  cpu time      0.0907: real time      0.0909
    FORLOC:  cpu time      0.1284: real time      0.1289
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1896: real time      0.1899
    FORCOR:  cpu time      1.6742: real time      1.6761
    FORHAR:  cpu time      0.4065: real time      0.4070
    MIXING:  cpu time      0.0860: real time      0.0861
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      81.98793    80.25947   -38.61804    -0.00000     0.00000    -0.08582
  Hartree   130.84459   130.69691   109.47909    -0.00000    -0.00000     0.01915
  E(xc)     -31.45287   -31.45712   -31.86340     0.00000     0.00000     0.00050
  Local    -274.87308  -273.66323  -168.87980     0.00000    -0.00000     0.00359
  n-local   -24.74926   -24.69644   -26.40246    -0.00000    -0.00000     0.00623
  augment     1.18887     1.20133     2.15018    -0.00000     0.00000     0.00089
  Kinetic   120.54162   120.74436   153.25773     0.00000     0.00000    -0.01648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.71867     3.31615    -0.64582    -0.00000     0.00000    -0.07194
  in kB       5.95797     5.31307    -1.03472    -0.00000     0.00000    -0.11526
  external pressure =        3.41 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.760E+02 0.905E-12 0.103E+02   0.885E+02 -.401E-15 -.123E+02   -.902E+01 0.119E-12 0.123E+01   0.100E-04 -.122E-11 -.369E-06
   0.380E+02 -.652E+02 0.102E+02   -.439E+02 0.754E+02 -.120E+02   0.444E+01 -.760E+01 0.119E+01   0.121E-04 0.934E-05 -.357E-05
   0.380E+02 0.652E+02 0.102E+02   -.439E+02 -.754E+02 -.120E+02   0.444E+01 0.760E+01 0.119E+01   0.121E-04 -.934E-05 -.357E-05
   0.235E+00 0.839E-11 -.218E+02   -.587E+00 0.759E-17 0.362E+02   -.149E+00 0.618E-11 -.126E+02   0.151E-03 -.132E-10 -.207E-04
 -----------------------------------------------------------------------------------------------
   0.282E+00 0.989E-11 0.896E+01   0.300E-14 -.394E-15 0.000E+00   -.283E+00 0.129E-10 -.896E+01   0.185E-03 -.148E-10 -.283E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.431598     -0.000000     -0.693120
      4.53013      5.81383      5.00000        -1.465462      2.572979     -0.605464
      4.53013      4.18617      5.00000        -1.465462     -2.572979     -0.605464
      5.00500      5.00000      5.14465        -0.500674     -0.000000      1.904048
 -----------------------------------------------------------------------------------
    total drift:                               -0.000468      0.000000     -0.000015


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.11075167 eV

  energy  without entropy=      -19.11075167  energy(sigma->0) =      -19.11075167
 d Force =-0.1622539E-04[-0.501E-02, 0.497E-02]  d Energy = 0.2179620E-04-0.380E-04
 d Force = 0.2015667E-04[-0.587E-02, 0.591E-02]  d Ewald  = 0.9990056E-04-0.797E-04
 


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


    POTLOK:  cpu time      1.8602: real time      1.8627


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


 stress matrix after NEB project (eV)
      3.71867     -0.00000     -0.07194
     -0.00000      3.31615     -0.00000
     -0.07194      0.00000     -0.64582
  FORCES: max atom, RMS     1.968775    0.984387
  FORCE total and by dimension    1.968775    1.904048
  Stress total and by dimension    5.025216    3.718668


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


      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.3409: real time      0.3414
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0070: real time      0.0070
     LOOP+:  cpu time     33.8256: real time     33.8749


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




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


    POTLOK:  cpu time      1.6872: real time      1.6893
    SETDIJ:  cpu time      0.1721: real time      0.1722
     EDDAV:  cpu time      0.2961: real time      0.2966
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0928: real time      0.0934
    MIXING:  cpu time      0.0785: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time      2.3268: real time      2.3302

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3046210E-04  (-0.2205305E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3494348 magnetization 

 Broyden mixing:
  rms(total) = 0.99943E-02    rms(broyden)= 0.99281E-02
  rms(prec ) = 0.12092E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.01901088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55308543
  PAW double counting   =       669.90566295     -671.61845612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70327676
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11078150 eV

  energy without entropy =      -19.11078150  energy(sigma->0) =      -19.11078150


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




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


    POTLOK:  cpu time      1.6642: real time      1.6665
    SETDIJ:  cpu time      0.1718: real time      0.1720
     EDDAV:  cpu time      0.4042: real time      0.4055
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0850
    MIXING:  cpu time      0.0790: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time      2.4042: real time      2.4080

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2832563E-04  (-0.2812751E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493963 magnetization 

 Broyden mixing:
  rms(total) = 0.67985E-02    rms(broyden)= 0.67912E-02
  rms(prec ) = 0.83021E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2515
  1.2515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.01799172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55312542
  PAW double counting   =       669.96996823     -671.68282945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70429618
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11080983 eV

  energy without entropy =      -19.11080983  energy(sigma->0) =      -19.11080983


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




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


    POTLOK:  cpu time      1.6717: real time      1.6743
    SETDIJ:  cpu time      0.1716: real time      0.1719
     EDDAV:  cpu time      0.4064: real time      0.4069
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0861: real time      0.0862
    MIXING:  cpu time      0.0796: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.4154: real time      2.4190

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9723548E-04  (-0.2763715E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493596 magnetization 

 Broyden mixing:
  rms(total) = 0.22203E-02    rms(broyden)= 0.22180E-02
  rms(prec ) = 0.25430E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4947
  1.1533  1.8361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02281127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55333352
  PAW double counting   =       669.94675769     -671.65962575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.69958066
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11071259 eV

  energy without entropy =      -19.11071259  energy(sigma->0) =      -19.11071259


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




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


    POTLOK:  cpu time      1.6682: real time      1.6704
    SETDIJ:  cpu time      0.1720: real time      0.1721
     EDDAV:  cpu time      0.3003: real time      0.3014
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0882: real time      0.0884
    MIXING:  cpu time      0.0804: real time      0.0805
    --------------------------------------------
      LOOP:  cpu time      2.3091: real time      2.3129

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7980904E-05  (-0.5280381E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493672 magnetization 

 Broyden mixing:
  rms(total) = 0.56530E-03    rms(broyden)= 0.56469E-03
  rms(prec ) = 0.65744E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4467
  2.1551  1.0926  1.0926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02232212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55327500
  PAW double counting   =       669.88198840     -671.59479178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70008395
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072058 eV

  energy without entropy =      -19.11072058  energy(sigma->0) =      -19.11072058


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




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


    POTLOK:  cpu time      1.6751: real time      1.6772
    SETDIJ:  cpu time      0.1720: real time      0.1725
     EDDAV:  cpu time      0.4049: real time      0.4055
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0891: real time      0.0892
    MIXING:  cpu time      0.0805: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time      2.4216: real time      2.4251

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5143408E-05  (-0.3498099E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493747 magnetization 

 Broyden mixing:
  rms(total) = 0.33214E-03    rms(broyden)= 0.33204E-03
  rms(prec ) = 0.41243E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5181
  2.4500  1.3872  1.3872  0.8481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02031309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55315073
  PAW double counting   =       669.89808165     -671.61086832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70199056
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072572 eV

  energy without entropy =      -19.11072572  energy(sigma->0) =      -19.11072572


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




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


    POTLOK:  cpu time      1.6638: real time      1.6658
    SETDIJ:  cpu time      0.1721: real time      0.1723
     EDDAV:  cpu time      0.5058: real time      0.5073
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0893: real time      0.0895
    MIXING:  cpu time      0.0814: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time      2.5125: real time      2.5164

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2789932E-05  (-0.1491318E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493728 magnetization 

 Broyden mixing:
  rms(total) = 0.14452E-03    rms(broyden)= 0.14451E-03
  rms(prec ) = 0.21635E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5234
  2.5836  1.7550  1.3601  0.9592  0.9592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02081425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55317797
  PAW double counting   =       669.90577595     -671.61857157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70151048
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072851 eV

  energy without entropy =      -19.11072851  energy(sigma->0) =      -19.11072851


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




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


    POTLOK:  cpu time      1.6648: real time      1.6669
    SETDIJ:  cpu time      0.1722: real time      0.1725
     EDDAV:  cpu time      0.5074: real time      0.5081
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0931: real time      0.0933
    MIXING:  cpu time      0.0817: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time      2.5193: real time      2.5228

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2611632E-05  (-0.2414167E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493733 magnetization 

 Broyden mixing:
  rms(total) = 0.31411E-04    rms(broyden)= 0.31369E-04
  rms(prec ) = 0.11034E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6329
  2.6731  2.3434  1.5283  1.3771  0.9376  0.9376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02076865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55317633
  PAW double counting   =       669.90906055     -671.62185807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70155516
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073112 eV

  energy without entropy =      -19.11073112  energy(sigma->0) =      -19.11073112


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




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


    POTLOK:  cpu time      1.6592: real time      1.6613
    SETDIJ:  cpu time      0.1731: real time      0.1733
     EDDAV:  cpu time      0.5050: real time      0.5063
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0904: real time      0.0905
    MIXING:  cpu time      0.0822: real time      0.0824
    --------------------------------------------
      LOOP:  cpu time      2.5101: real time      2.5139

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5091421E-05  (-0.4533747E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493729 magnetization 

 Broyden mixing:
  rms(total) = 0.59447E-04    rms(broyden)= 0.59442E-04
  rms(prec ) = 0.75942E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8451
  4.0311  2.5253  1.6895  1.6895  0.9315  1.0242  1.0242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02078831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55317632
  PAW double counting   =       669.90712021     -671.61991607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70154224
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073621 eV

  energy without entropy =      -19.11073621  energy(sigma->0) =      -19.11073621


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




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


    POTLOK:  cpu time      1.6628: real time      1.6647
    SETDIJ:  cpu time      0.1724: real time      0.1729
     EDDAV:  cpu time      0.4075: real time      0.4082
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0916: real time      0.0916
    MIXING:  cpu time      0.0829: real time      0.0830
    --------------------------------------------
      LOOP:  cpu time      2.4173: real time      2.4205

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2149809E-05  (-0.1089039E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493734 magnetization 

 Broyden mixing:
  rms(total) = 0.13461E-04    rms(broyden)= 0.13452E-04
  rms(prec ) = 0.27210E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0820
  5.5757  2.7245  2.4455  1.7441  1.2972  0.9668  0.9668  0.9354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02060362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316399
  PAW double counting   =       669.90526723     -671.61806059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70171925
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073836 eV

  energy without entropy =      -19.11073836  energy(sigma->0) =      -19.11073836


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




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


    POTLOK:  cpu time      1.6664: real time      1.6684
    SETDIJ:  cpu time      0.1729: real time      0.1731
     EDDAV:  cpu time      0.3078: real time      0.3082
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0925: real time      0.0926
    MIXING:  cpu time      0.0835: real time      0.0835
    --------------------------------------------
      LOOP:  cpu time      2.3231: real time      2.3259

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1540557E-05  (-0.6312431E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493731 magnetization 

 Broyden mixing:
  rms(total) = 0.27642E-04    rms(broyden)= 0.27642E-04
  rms(prec ) = 0.30583E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0823
  6.2939  2.6857  2.4386  1.6925  1.6925  1.0902  1.0042  0.9217  0.9217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02062348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316384
  PAW double counting   =       669.90568393     -671.61847907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70169900
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073990 eV

  energy without entropy =      -19.11073990  energy(sigma->0) =      -19.11073990


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




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


    POTLOK:  cpu time      1.6660: real time      1.6682
    SETDIJ:  cpu time      0.1719: real time      0.1721
     EDDAV:  cpu time      0.3904: real time      0.3914
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2283: real time      2.2318

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5072901E-06  (-0.1123961E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493731 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02069227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316835
  PAW double counting   =       669.90670301     -671.61949963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70163374
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11074041 eV

  energy without entropy =      -19.11074041  energy(sigma->0) =      -19.11074041


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8554       2 -43.7882       3 -43.9257       4 -72.5182
 
 
 
 E-fermi :  -5.2061     XC(G=0):  -0.6549     alpha+bet : -0.1697

 val. band max:       -5.4814110816   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6525804046   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8288306771
 Fermi energy:        -5.2061438386

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2924      2.00000
      2     -12.0794      2.00000
      3     -11.9977      2.00000
      4      -5.4814      2.00000
      5      -0.6526      0.00000
      6       0.8249      0.00000
      7       0.9234      0.00000
      8       0.9294      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.365  -4.082   0.000  -0.002   0.015
 -4.082  -6.959   0.000  -0.004   0.031
  0.000   0.000  -0.326  -0.000   0.000
 -0.002  -0.004  -0.000  -0.326  -0.004
  0.015   0.031   0.000  -0.004  -0.295
 total augmentation occupancy for first ion, spin component:           1
  4.099  -0.789  -0.004   0.106  -0.726
 -0.789   0.178   0.001  -0.023   0.136
 -0.004   0.001   0.018  -0.000   0.001
  0.106  -0.023  -0.000   0.045  -0.013
 -0.726   0.136   0.001  -0.013   0.130


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


    CHARGE:  cpu time      0.0947: real time      0.0948
    FORLOC:  cpu time      0.1285: real time      0.1286
    FORNL :  cpu time      0.0134: real time      0.0135
    STRESS:  cpu time      0.1906: real time      0.1908
    FORCOR:  cpu time      1.6601: real time      1.6627
    FORHAR:  cpu time      0.4044: real time      0.4049
    MIXING:  cpu time      0.0849: real time      0.0850
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      81.12373    81.12371   -38.61802     0.86503     0.08554     0.00318
  Hartree   130.77047   130.77095   109.47904     0.07565    -0.01816     0.00111
  E(xc)     -31.45498   -31.45501   -31.86340     0.00212    -0.00050     0.00000
  Local    -274.27041  -274.26603  -168.87980    -0.60559    -0.00498    -0.00305
  n-local   -24.72427   -24.72141   -26.40241    -0.02518    -0.00541     0.00035
  augment     1.19515     1.19507     2.15018    -0.00624    -0.00121    -0.00000
  Kinetic   120.64205   120.64369   153.25764    -0.10072     0.01630    -0.00033
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.51259     3.52182    -0.64591     0.20508     0.07158     0.00125
  in kB       5.62780     5.64257    -1.03486     0.32857     0.11468     0.00200
  external pressure =        3.41 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.757E+02 -.380E+00 0.102E+02   0.877E+02 0.417E+00 -.121E+02   -.887E+01 -.569E-01 0.120E+01   -.182E-04 -.226E-05 0.244E-05
   0.375E+02 -.654E+02 0.101E+02   -.433E+02 0.754E+02 -.119E+02   0.435E+01 -.759E+01 0.118E+01   0.616E-05 -.156E-04 0.294E-05
   0.382E+02 0.657E+02 0.103E+02   -.444E+02 -.764E+02 -.122E+02   0.452E+01 0.778E+01 0.123E+01   0.115E-04 0.175E-04 0.423E-05
   -.177E-01 -.241E+00 -.218E+02   0.259E-01 0.589E+00 0.362E+02   0.152E-02 0.151E+00 -.126E+02   -.477E-04 -.517E-04 0.657E-05
 -----------------------------------------------------------------------------------------------
   -.937E-03 -.280E+00 0.896E+01   0.577E-14 0.822E-14 0.000E+00   0.581E-03 0.280E+00 -.896E+01   -.482E-04 -.520E-04 0.162E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.112102     -0.019270     -0.634010
      4.53013      5.81383      5.00000        -1.433548      2.462272     -0.584835
      4.53013      4.18617      5.00000        -1.688404     -2.942299     -0.685212
      5.00000      4.99500      5.14465         0.009850      0.499298      1.904057
 -----------------------------------------------------------------------------------
    total drift:                               -0.000404      0.000023     -0.000019


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.11074041 eV

  energy  without entropy=      -19.11074041  energy(sigma->0) =      -19.11074041
 d Force =-0.2118443E-04[-0.255E-02, 0.250E-02]  d Energy =-0.1125753E-04-0.993E-05
 d Force =-0.6988554E-04[-0.308E-02, 0.294E-02]  d Ewald  =-0.4994992E-04-0.199E-04
 


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


    POTLOK:  cpu time      1.8437: real time      1.8459


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


 stress matrix after NEB project (eV)
      3.51259      0.20508      0.00125
      0.20508      3.52182      0.07158
      0.00125      0.07158     -0.64591
  FORCES: max atom, RMS     1.968458    0.984229
  FORCE total and by dimension    1.968458    1.904057
  Stress total and by dimension    5.025242    3.521816


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


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.3436: real time      0.3445
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0070: real time      0.0070
     LOOP+:  cpu time     31.3344: real time     31.3813


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




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


    POTLOK:  cpu time      1.6860: real time      1.6879
    SETDIJ:  cpu time      0.1716: real time      0.1720
     EDDAV:  cpu time      0.2974: real time      0.2979
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0918: real time      0.0920
    MIXING:  cpu time      0.0787: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time      2.3256: real time      2.3287

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1623207E-03  (-0.4416145E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493196 magnetization 

 Broyden mixing:
  rms(total) = 0.14269E-01    rms(broyden)= 0.14172E-01
  rms(prec ) = 0.17276E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.01742306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55300698
  PAW double counting   =       669.90663426     -671.61942965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70490463
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11090222 eV

  energy without entropy =      -19.11090222  energy(sigma->0) =      -19.11090222


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




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


    POTLOK:  cpu time      1.6639: real time      1.6664
    SETDIJ:  cpu time      0.1718: real time      0.1721
     EDDAV:  cpu time      0.5056: real time      0.5063
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0877: real time      0.0879
    MIXING:  cpu time      0.0794: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time      2.5086: real time      2.5122

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1465753E-04  (-0.4876920E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3494383 magnetization 

 Broyden mixing:
  rms(total) = 0.94067E-02    rms(broyden)= 0.93976E-02
  rms(prec ) = 0.11519E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3753
  1.3753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.00983556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55266724
  PAW double counting   =       669.91499088     -671.62769667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.71222733
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11088756 eV

  energy without entropy =      -19.11088756  energy(sigma->0) =      -19.11088756


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




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


    POTLOK:  cpu time      1.6741: real time      1.6762
    SETDIJ:  cpu time      0.1718: real time      0.1720
     EDDAV:  cpu time      0.4050: real time      0.4062
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0875: real time      0.0877
    MIXING:  cpu time      0.0796: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.4181: real time      2.4219

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1951515E-03  (-0.6604840E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493427 magnetization 

 Broyden mixing:
  rms(total) = 0.25357E-02    rms(broyden)= 0.25327E-02
  rms(prec ) = 0.28446E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4938
  1.1528  1.8347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02760501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55358267
  PAW double counting   =       669.91755049     -671.63045368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.69498076
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11069241 eV

  energy without entropy =      -19.11069241  energy(sigma->0) =      -19.11069241


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




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


    POTLOK:  cpu time      1.6722: real time      1.6744
    SETDIJ:  cpu time      0.1726: real time      0.1727
     EDDAV:  cpu time      0.3044: real time      0.3050
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0899: real time      0.0900
    MIXING:  cpu time      0.0800: real time      0.0801
    --------------------------------------------
      LOOP:  cpu time      2.3192: real time      2.3222

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1388109E-04  (-0.8386101E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493666 magnetization 

 Broyden mixing:
  rms(total) = 0.79628E-03    rms(broyden)= 0.79581E-03
  rms(prec ) = 0.92083E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4765
  2.2284  1.1006  1.1006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02290711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55331583
  PAW double counting   =       669.88416751     -671.59696961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.69952679
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11070629 eV

  energy without entropy =      -19.11070629  energy(sigma->0) =      -19.11070629


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




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


    POTLOK:  cpu time      1.6733: real time      1.6754
    SETDIJ:  cpu time      0.1733: real time      0.1736
     EDDAV:  cpu time      0.4006: real time      0.4018
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0872: real time      0.0873
    MIXING:  cpu time      0.0809: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time      2.4153: real time      2.4192

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7948908E-05  (-0.3351979E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493730 magnetization 

 Broyden mixing:
  rms(total) = 0.43757E-03    rms(broyden)= 0.43748E-03
  rms(prec ) = 0.57103E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5596
  2.4153  0.9536  1.4347  1.4347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02110962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55320621
  PAW double counting   =       669.89676205     -671.60955632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70123044
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11071424 eV

  energy without entropy =      -19.11071424  energy(sigma->0) =      -19.11071424


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




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


    POTLOK:  cpu time      1.6678: real time      1.6698
    SETDIJ:  cpu time      0.1728: real time      0.1735
     EDDAV:  cpu time      0.5068: real time      0.5075
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0868: real time      0.0869
    MIXING:  cpu time      0.0809: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time      2.5152: real time      2.5189

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6061511E-05  (-0.1222771E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493720 magnetization 

 Broyden mixing:
  rms(total) = 0.96514E-04    rms(broyden)= 0.96442E-04
  rms(prec ) = 0.21143E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5240
  2.5941  1.7655  1.3130  0.9737  0.9737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02123400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55320642
  PAW double counting   =       669.90878230     -671.62158460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70110431
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072031 eV

  energy without entropy =      -19.11072031  energy(sigma->0) =      -19.11072031


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




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


    POTLOK:  cpu time      1.6611: real time      1.6632
    SETDIJ:  cpu time      0.1728: real time      0.1730
     EDDAV:  cpu time      0.5040: real time      0.5048
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0889: real time      0.0890
    MIXING:  cpu time      0.0817: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time      2.5086: real time      2.5120

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4035680E-05  (-0.2627776E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493728 magnetization 

 Broyden mixing:
  rms(total) = 0.55234E-04    rms(broyden)= 0.55229E-04
  rms(prec ) = 0.15386E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5986
  2.6713  2.0905  1.4521  1.4521  0.9629  0.9629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02100509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55319233
  PAW double counting   =       669.90897182     -671.62177098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70132630
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11072434 eV

  energy without entropy =      -19.11072434  energy(sigma->0) =      -19.11072434


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




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


    POTLOK:  cpu time      1.6626: real time      1.6647
    SETDIJ:  cpu time      0.1732: real time      0.1741
     EDDAV:  cpu time      0.5079: real time      0.5086
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0869: real time      0.0871
    MIXING:  cpu time      0.0818: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time      2.5125: real time      2.5166

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9117671E-05  (-0.8812067E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493755 magnetization 

 Broyden mixing:
  rms(total) = 0.34721E-04    rms(broyden)= 0.34710E-04
  rms(prec ) = 0.72264E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7491
  3.7867  2.5452  1.5220  1.5220  0.9787  0.9787  0.9104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02026206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55314789
  PAW double counting   =       669.90600016     -671.61878801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70204531
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073346 eV

  energy without entropy =      -19.11073346  energy(sigma->0) =      -19.11073346


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




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


    POTLOK:  cpu time      1.6483: real time      1.6504
    SETDIJ:  cpu time      0.1716: real time      0.1718
     EDDAV:  cpu time      0.4979: real time      0.4991
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0850
    MIXING:  cpu time      0.0828: real time      0.0829
    --------------------------------------------
      LOOP:  cpu time      2.4856: real time      2.4892

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2784820E-05  (-0.1461204E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493730 magnetization 

 Broyden mixing:
  rms(total) = 0.18035E-04    rms(broyden)= 0.18025E-04
  rms(prec ) = 0.41482E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9397
  5.0822  2.5496  2.0684  1.4640  1.4640  0.9720  0.9720  0.9457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02074132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55317261
  PAW double counting   =       669.90515095     -671.61794458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70158778
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073624 eV

  energy without entropy =      -19.11073624  energy(sigma->0) =      -19.11073624


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




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


    POTLOK:  cpu time      1.6084: real time      1.6102
    SETDIJ:  cpu time      0.1715: real time      0.1717
     EDDAV:  cpu time      0.2967: real time      0.2977
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0835: real time      0.0835
    MIXING:  cpu time      0.0835: real time      0.0836
    --------------------------------------------
      LOOP:  cpu time      2.2436: real time      2.2468

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2754259E-05  (-0.1441921E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493722 magnetization 

 Broyden mixing:
  rms(total) = 0.20894E-04    rms(broyden)= 0.20888E-04
  rms(prec ) = 0.32040E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0656
  6.2680  2.8044  2.4844  1.7182  1.3023  0.9556  1.0155  1.0210  1.0210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02085680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55317733
  PAW double counting   =       669.90521673     -671.61801380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70147633
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073900 eV

  energy without entropy =      -19.11073900  energy(sigma->0) =      -19.11073900


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




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


    POTLOK:  cpu time      1.6074: real time      1.6097
    SETDIJ:  cpu time      0.1714: real time      0.1715
     EDDAV:  cpu time      0.3861: real time      0.3867
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1649: real time      2.1680

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9795656E-06  (-0.3742363E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3493722 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.62945188
  -Hartree energ DENC   =      -371.02063403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55316471
  PAW double counting   =       669.90565632     -671.61845183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.70168902
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.11073998 eV

  energy without entropy =      -19.11073998  energy(sigma->0) =      -19.11073998


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8554       2 -43.9257       3 -43.7882       4 -72.5182
 
 
 
 E-fermi :  -5.2050     XC(G=0):  -0.6536     alpha+bet : -0.1697

 val. band max:       -5.4814192752   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6521228958   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8292963793
 Fermi energy:        -5.2049946663

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2924      2.00000
      2     -12.0794      2.00000
      3     -11.9977      2.00000
      4      -5.4814      2.00000
      5      -0.6521      0.00000
      6       0.8261      0.00000
      7       0.9225      0.00000
      8       0.9310      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.365  -4.082  -0.000  -0.002   0.015
 -4.082  -6.959  -0.000  -0.004   0.031
 -0.000  -0.000  -0.326   0.000  -0.000
 -0.002  -0.004   0.000  -0.326  -0.004
  0.015   0.031  -0.000  -0.004  -0.295
 total augmentation occupancy for first ion, spin component:           1
  4.099  -0.789   0.004   0.106  -0.726
 -0.789   0.178  -0.001  -0.023   0.136
  0.004  -0.001   0.018   0.000  -0.001
  0.106  -0.023   0.000   0.045  -0.013
 -0.726   0.136  -0.001  -0.013   0.130


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


    CHARGE:  cpu time      0.0879: real time      0.0880
    FORLOC:  cpu time      0.1279: real time      0.1280
    FORNL :  cpu time      0.0135: real time      0.0135
    STRESS:  cpu time      0.1884: real time      0.1886
    FORCOR:  cpu time      1.6380: real time      1.6397
    FORHAR:  cpu time      0.3929: real time      0.3937
    MIXING:  cpu time      0.0845: real time      0.0846
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      81.12373    81.12371   -38.61802    -0.86503    -0.08554     0.00318
  Hartree   130.77051   130.77100   109.47908    -0.07563     0.01817     0.00111
  E(xc)     -31.45498   -31.45501   -31.86340    -0.00212     0.00050     0.00000
  Local    -274.27042  -274.26608  -168.87982     0.60557     0.00497    -0.00306
  n-local   -24.72428   -24.72142   -26.40243     0.02517     0.00540     0.00035
  augment     1.19515     1.19507     2.15018     0.00623     0.00121    -0.00000
  Kinetic   120.64210   120.64372   153.25770     0.10070    -0.01630    -0.00034
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.51267     3.52185    -0.64584    -0.20511    -0.07159     0.00124
  in kB       5.62792     5.64262    -1.03475    -0.32863    -0.11471     0.00199
  external pressure =        3.41 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.757E+02 0.380E+00 0.102E+02   0.877E+02 -.417E+00 -.121E+02   -.887E+01 0.569E-01 0.120E+01   -.234E-05 -.222E-04 -.359E-05
   0.382E+02 -.657E+02 0.103E+02   -.444E+02 0.764E+02 -.122E+02   0.452E+01 -.778E+01 0.123E+01   -.627E-05 -.108E-04 -.648E-05
   0.375E+02 0.654E+02 0.101E+02   -.433E+02 -.754E+02 -.119E+02   0.435E+01 0.759E+01 0.118E+01   0.913E-05 -.531E-05 -.669E-07
   -.177E-01 0.241E+00 -.218E+02   0.259E-01 -.589E+00 0.362E+02   0.153E-02 -.151E+00 -.126E+02   -.224E-05 -.105E-03 -.545E-04
 -----------------------------------------------------------------------------------------------
   -.979E-03 0.280E+00 0.896E+01   -.978E-14 -.177E-13 0.000E+00   0.590E-03 -.280E+00 -.896E+01   -.172E-05 -.143E-03 -.647E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.112096      0.019272     -0.634012
      4.53013      5.81383      5.00000        -1.688407      2.942280     -0.685215
      4.53013      4.18617      5.00000        -1.433538     -2.462268     -0.584829
      5.00000      5.00500      5.14465         0.009850     -0.499284      1.904056
 -----------------------------------------------------------------------------------
    total drift:                               -0.000390     -0.000008     -0.000010


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.11073998 eV

  energy  without entropy=      -19.11073998  energy(sigma->0) =      -19.11073998
 d Force = 0.6782016E-07[-0.499E-02, 0.499E-02]  d Energy =-0.4321313E-06 0.500E-06
 d Force =-0.2558717E-15[-0.589E-02, 0.589E-02]  d Ewald  = 0.0000000E+00 0.000E+00
 


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


    POTLOK:  cpu time      1.8242: real time      1.8265


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


 stress matrix after NEB project (eV)
      3.51267     -0.20511      0.00124
     -0.20511      3.52185     -0.07160
      0.00124     -0.07159     -0.64584
  FORCES: max atom, RMS     1.968454    0.984227
  FORCE total and by dimension    1.968454    1.904056
  Stress total and by dimension    5.025311    3.521847


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


      MLFF:  cpu time      0.0008: real time      0.0016
    WAVPRE:  cpu time      0.3377: real time      0.3381
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0069: real time      0.0069
     LOOP+:  cpu time     31.2947: real time     31.3410


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




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


    POTLOK:  cpu time      1.6558: real time      1.6578
    SETDIJ:  cpu time      0.1716: real time      0.1717
     EDDAV:  cpu time      0.2908: real time      0.2913
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0863: real time      0.0864
    MIXING:  cpu time      0.0782: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time      2.2828: real time      2.2856

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8119086E-02  (-0.2263491E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3501012 magnetization 

 Broyden mixing:
  rms(total) = 0.87856E-02    rms(broyden)= 0.86098E-02
  rms(prec ) = 0.10643E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.80617628
  -Hartree energ DENC   =      -371.08716126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55636155
  PAW double counting   =       669.90604362     -671.61883877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.80696332
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10261991 eV

  energy without entropy =      -19.10261991  energy(sigma->0) =      -19.10261991


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




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


    POTLOK:  cpu time      1.6346: real time      1.6364
    SETDIJ:  cpu time      0.1711: real time      0.1712
     EDDAV:  cpu time      0.3947: real time      0.3954
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0847: real time      0.0848
    MIXING:  cpu time      0.0791: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time      2.3643: real time      2.3672

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1342344E-05  (-0.2197031E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3500020 magnetization 

 Broyden mixing:
  rms(total) = 0.60525E-02    rms(broyden)= 0.60442E-02
  rms(prec ) = 0.74984E-02
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.80617628
  -Hartree energ DENC   =      -371.14031557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55939569
  PAW double counting   =       670.18352214     -671.89727186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.75588725
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10261857 eV

  energy without entropy =      -19.10261857  energy(sigma->0) =      -19.10261857


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




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


    POTLOK:  cpu time      1.6365: real time      1.6382
    SETDIJ:  cpu time      0.1711: real time      0.1713
     EDDAV:  cpu time      0.3942: real time      0.3949
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0827: real time      0.0828
    MIXING:  cpu time      0.0796: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time      2.3642: real time      2.3671

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7250158E-04  (-0.2078610E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3499518 magnetization 

 Broyden mixing:
  rms(total) = 0.21173E-02    rms(broyden)= 0.21160E-02
  rms(prec ) = 0.25526E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5113
  1.0625  1.9601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.80617628
  -Hartree energ DENC   =      -371.15810246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.56044726
  PAW double counting   =       670.57768754     -672.29206678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.73844990
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10254607 eV

  energy without entropy =      -19.10254607  energy(sigma->0) =      -19.10254607


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




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


    POTLOK:  cpu time      1.6346: real time      1.6367
    SETDIJ:  cpu time      0.1711: real time      0.1713
     EDDAV:  cpu time      0.3960: real time      0.3967
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0859: real time      0.0860
    MIXING:  cpu time      0.0798: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time      2.3676: real time      2.3707

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4727923E-05  (-0.6658886E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3499588 magnetization 

 Broyden mixing:
  rms(total) = 0.90539E-03    rms(broyden)= 0.90506E-03
  rms(prec ) = 0.10538E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1603
  1.9643  1.0569  0.4598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.80617628
  -Hartree energ DENC   =      -371.16149149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.56067926
  PAW double counting   =       670.76188327     -672.47650549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.73505462
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10255080 eV

  energy without entropy =      -19.10255080  energy(sigma->0) =      -19.10255080


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




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


    POTLOK:  cpu time      1.6474: real time      1.6494
    SETDIJ:  cpu time      0.1713: real time      0.1714
     EDDAV:  cpu time      0.3968: real time      0.3979
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2155: real time      2.2188

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6302078E-06  (-0.3276677E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3499588 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.80617628
  -Hartree energ DENC   =      -371.15978181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.56059434
  PAW double counting   =       670.85275084     -672.56739381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.73665925
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.10255143 eV

  energy without entropy =      -19.10255143  energy(sigma->0) =      -19.10255143


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8661       2 -43.8671       3 -43.8662       4 -72.5165
 
 
 
 E-fermi :  -5.2013     XC(G=0):  -0.6526     alpha+bet : -0.1697

 val. band max:       -5.4750648492   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6477211808   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8273436684
 Fermi energy:        -5.2012599038

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2937      2.00000
      2     -12.0500      2.00000
      3     -12.0496      2.00000
      4      -5.4751      2.00000
      5      -0.6477      0.00000
      6       0.8136      0.00000
      7       0.9239      0.00000
      8       0.9366      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.365  -4.082  -0.000  -0.002   0.015
 -4.082  -6.960  -0.000  -0.004   0.031
 -0.000  -0.000  -0.326   0.000  -0.000
 -0.002  -0.004   0.000  -0.326  -0.004
  0.015   0.031  -0.000  -0.004  -0.294
 total augmentation occupancy for first ion, spin component:           1
  4.101  -0.788   0.000   0.103  -0.728
 -0.788   0.178  -0.000  -0.022   0.137
  0.000  -0.000   0.018  -0.000  -0.000
  0.103  -0.022  -0.000   0.045  -0.013
 -0.728   0.137  -0.000  -0.013   0.130


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


    CHARGE:  cpu time      0.0884: real time      0.0886
    FORLOC:  cpu time      0.1278: real time      0.1279
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1880: real time      0.1881
    FORCOR:  cpu time      1.6357: real time      1.6375
    FORHAR:  cpu time      0.3949: real time      0.3953
    MIXING:  cpu time      0.0809: real time      0.0810
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      81.38527    81.38611   -38.96525     0.00000     0.00000     0.00140
  Hartree   130.84647   130.84672   109.46690    -0.00003     0.00004     0.00108
  E(xc)     -31.46219   -31.46222   -31.87250     0.00001     0.00002    -0.00000
  Local    -274.51670  -274.51334  -168.63485     0.00053     0.00007    -0.00235
  n-local   -24.75645   -24.75374   -26.42944     0.00003     0.00001     0.00040
  augment     1.19466     1.19459     2.15506    -0.00000    -0.00000     0.00001
  Kinetic   120.64924   120.65068   153.38698     0.00028     0.00003    -0.00035
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.57116     3.57966    -0.66224     0.00081     0.00017     0.00020
  in kB       5.72163     5.73526    -1.06103     0.00130     0.00027     0.00031
  external pressure =        3.47 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
 -----------------------------------------------------------------------------------------------
   -.758E+02 0.107E-03 0.990E+01   0.879E+02 -.401E-15 -.117E+02   -.890E+01 -.330E-04 0.116E+01   -.228E-03 0.457E-04 0.127E-02
   0.379E+02 -.656E+02 0.990E+01   -.439E+02 0.761E+02 -.117E+02   0.445E+01 -.771E+01 0.116E+01   -.631E-04 0.142E-03 0.133E-02
   0.379E+02 0.656E+02 0.990E+01   -.439E+02 -.761E+02 -.117E+02   0.445E+01 0.770E+01 0.116E+01   0.278E-03 0.528E-03 0.144E-02
   -.119E-01 0.413E-02 -.210E+02   0.140E-01 0.129E-13 0.351E+02   0.187E-02 0.241E-03 -.122E+02   0.254E-04 -.357E-02 0.512E-02
 -----------------------------------------------------------------------------------------------
   0.720E-03 0.325E-02 0.865E+01   0.478E-14 -.174E-14 0.000E+00   -.120E-02 -.251E-03 -.866E+01   0.127E-04 -.285E-02 0.917E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.157065      0.000082     -0.620607
      4.53013      5.81383      5.00000        -1.580279      2.737238     -0.620677
      4.53013      4.18617      5.00000        -1.580882     -2.738085     -0.620794
      5.00000      5.00000      5.13965         0.004096      0.000764      1.862078
 -----------------------------------------------------------------------------------
    total drift:                               -0.000467      0.000150     -0.000255


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.10255143 eV

  energy  without entropy=      -19.10255143  energy(sigma->0) =      -19.10255143
 d Force =-0.8169038E-02[-0.931E-02,-0.702E-02]  d Energy =-0.8188552E-02 0.195E-04
 d Force =-0.1767262E+00[-0.175E+00,-0.178E+00]  d Ewald  =-0.1767244E+00-0.184E-05
 


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


    POTLOK:  cpu time      1.8076: real time      1.8096


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


 stress matrix after NEB project (eV)
      3.57116      0.00081      0.00020
      0.00081      3.57966      0.00017
      0.00020      0.00017     -0.66224
  FORCES: max atom, RMS     1.862083    0.931042
  FORCE total and by dimension    1.862083    1.862078
  Stress total and by dimension    5.099582    3.579664


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


      MLFF:  cpu time      0.0147: real time      0.0154
    WAVPRE:  cpu time      0.3376: real time      0.3379
    FEWALD:  cpu time      0.0015: real time      0.0014
    ORTHCH:  cpu time      0.0069: real time      0.0069
     LOOP+:  cpu time     32.4172: real time     32.4504


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




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


    POTLOK:  cpu time      1.6567: real time      1.6590
    SETDIJ:  cpu time      0.1708: real time      0.1709
     EDDAV:  cpu time      0.2955: real time      0.2965
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0874: real time      0.0875
    MIXING:  cpu time      0.0783: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time      2.2889: real time      2.2925

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1910673E-01  (-0.4641667E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3483733 magnetization 

 Broyden mixing:
  rms(total) = 0.10982E-01    rms(broyden)= 0.10564E-01
  rms(prec ) = 0.13379E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.44395706
  -Hartree energ DENC   =      -371.02085724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55388138
  PAW double counting   =       671.00736491     -672.72209749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.52566814
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.12165753 eV

  energy without entropy =      -19.12165753  energy(sigma->0) =      -19.12165753


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




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


    POTLOK:  cpu time      1.6372: real time      1.6390
    SETDIJ:  cpu time      0.1711: real time      0.1718
     EDDAV:  cpu time      0.2951: real time      0.2956
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0853: real time      0.0854
    MIXING:  cpu time      0.0788: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      2.2675: real time      2.2708

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2209191E-04  (-0.3583247E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3487210 magnetization 

 Broyden mixing:
  rms(total) = 0.74420E-02    rms(broyden)= 0.74251E-02
  rms(prec ) = 0.92285E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9661
  0.9661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.44395706
  -Hartree energ DENC   =      -370.90378208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54728990
  PAW double counting   =       670.62187316     -672.33452002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.63821545
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.12163544 eV

  energy without entropy =      -19.12163544  energy(sigma->0) =      -19.12163544


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




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


    POTLOK:  cpu time      1.6371: real time      1.6394
    SETDIJ:  cpu time      0.1715: real time      0.1717
     EDDAV:  cpu time      0.3918: real time      0.3924
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0847: real time      0.0849
    MIXING:  cpu time      0.0793: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time      2.3646: real time      2.3680

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7517253E-04  (-0.1730760E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3487541 magnetization 

 Broyden mixing:
  rms(total) = 0.38684E-02    rms(broyden)= 0.38673E-02
  rms(prec ) = 0.47753E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4328
  1.0914  1.7742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.44395706
  -Hartree energ DENC   =      -370.88683319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54620693
  PAW double counting   =       670.02571173     -671.73746584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.65489894
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.12156026 eV

  energy without entropy =      -19.12156026  energy(sigma->0) =      -19.12156026


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




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


    POTLOK:  cpu time      1.6347: real time      1.6372
    SETDIJ:  cpu time      0.1715: real time      0.1717
     EDDAV:  cpu time      0.3933: real time      0.3941
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0855: real time      0.0857
    MIXING:  cpu time      0.0803: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time      2.3653: real time      2.3690

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6272096E-05  (-0.1451038E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3487226 magnetization 

 Broyden mixing:
  rms(total) = 0.11110E-02    rms(broyden)= 0.11109E-02
  rms(prec ) = 0.13662E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5216
  2.1378  1.0563  1.3707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.44395706
  -Hartree energ DENC   =      -370.88402844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54585095
  PAW double counting   =       669.09947767     -670.81047184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.65811393
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.12156653 eV

  energy without entropy =      -19.12156653  energy(sigma->0) =      -19.12156653


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




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


    POTLOK:  cpu time      1.6535: real time      1.6554
    SETDIJ:  cpu time      0.1714: real time      0.1719
     EDDAV:  cpu time      0.3953: real time      0.3961
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0855: real time      0.0857
    MIXING:  cpu time      0.0801: real time      0.0803
    --------------------------------------------
      LOOP:  cpu time      2.3861: real time      2.3894

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6164272E-06  (-0.1393552E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3487517 magnetization 

 Broyden mixing:
  rms(total) = 0.48397E-03    rms(broyden)= 0.48348E-03
  rms(prec ) = 0.73736E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4555
  2.2837  1.3556  1.3556  0.8272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.44395706
  -Hartree energ DENC   =      -370.87890111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54553185
  PAW double counting   =       668.73176472     -670.44249960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.66318084
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.12156592 eV

  energy without entropy =      -19.12156592  energy(sigma->0) =      -19.12156592


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




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


    POTLOK:  cpu time      1.6371: real time      1.6389
    SETDIJ:  cpu time      0.1716: real time      0.1718
     EDDAV:  cpu time      0.4920: real time      0.4926
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.3007: real time      2.3034

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2578298E-06  (-0.3081541E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3487517 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       123.44395706
  -Hartree energ DENC   =      -370.87732543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.54544145
  PAW double counting   =       668.68878956     -670.39948803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.66470226
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.12156566 eV

  energy without entropy =      -19.12156566  energy(sigma->0) =      -19.12156566


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8447       2 -43.8452       3 -43.8452       4 -72.5195
 
 
 
 E-fermi :  -5.2003     XC(G=0):  -0.6371     alpha+bet : -0.1697

 val. band max:       -5.4878215219   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6475202428   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.8403012791
 Fermi energy:        -5.2002706029

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2906      2.00000
      2     -12.0271      2.00000
      3     -12.0267      2.00000
      4      -5.4878      2.00000
      5      -0.6475      0.00000
      6       0.8380      0.00000
      7       0.9296      0.00000
      8       0.9368      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.365  -4.082   0.000  -0.002   0.015
 -4.082  -6.959   0.000  -0.004   0.031
  0.000   0.000  -0.326  -0.000   0.000
 -0.002  -0.004  -0.000  -0.326  -0.005
  0.015   0.031   0.000  -0.005  -0.295
 total augmentation occupancy for first ion, spin component:           1
  4.098  -0.789  -0.000   0.110  -0.724
 -0.789   0.179   0.000  -0.024   0.136
 -0.000   0.000   0.018  -0.000   0.000
  0.110  -0.024  -0.000   0.045  -0.014
 -0.724   0.136   0.000  -0.014   0.129


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


    CHARGE:  cpu time      0.0883: real time      0.0885
    FORLOC:  cpu time      0.1277: real time      0.1278
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1877: real time      0.1879
    FORCOR:  cpu time      1.6362: real time      1.6387
    FORHAR:  cpu time      0.3963: real time      0.3967
    MIXING:  cpu time      0.0815: real time      0.0816
    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      80.85201    80.85285   -38.26093     0.00000    -0.00000     0.00150
  Hartree   130.69264   130.69292   109.49162     0.00001     0.00003     0.00109
  E(xc)     -31.44746   -31.44748   -31.85394    -0.00000    -0.00000     0.00000
  Local    -274.01747  -274.01419  -169.13211     0.00001    -0.00001    -0.00232
  n-local   -24.69090   -24.68821   -26.37423     0.00001     0.00001     0.00040
  augment     1.19567     1.19561     2.14516    -0.00000    -0.00000     0.00002
  Kinetic   120.63401   120.63543   153.12413    -0.00004    -0.00006    -0.00028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.44937     3.45778    -0.62945    -0.00001    -0.00003     0.00041
  in kB       5.52650     5.53998    -1.00849    -0.00002    -0.00005     0.00066
  external pressure =        3.35 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.756E+02 -.102E-03 0.106E+02   0.875E+02 -.403E-15 -.125E+02   -.884E+01 -.254E-04 0.124E+01   0.157E-03 0.129E-03 -.110E-02
   0.378E+02 -.654E+02 0.106E+02   -.437E+02 0.758E+02 -.125E+02   0.442E+01 -.766E+01 0.124E+01   -.501E-04 0.194E-03 -.110E-02
   0.378E+02 0.654E+02 0.106E+02   -.437E+02 -.758E+02 -.125E+02   0.442E+01 0.766E+01 0.124E+01   -.110E-03 -.547E-04 -.111E-02
   -.118E-01 -.602E-03 -.225E+02   0.140E-01 0.146E-16 0.374E+02   0.188E-02 -.280E-03 -.130E+02   -.661E-04 0.834E-03 -.340E-02
 -----------------------------------------------------------------------------------------------
   0.841E-03 -.776E-03 0.926E+01   0.900E-15 -.389E-15 -.711E-14   -.117E-02 -.328E-03 -.925E+01   -.684E-04 0.110E-02 -.671E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.067654      0.000002     -0.646594
      4.53013      5.81383      5.00000        -1.535895      2.660252     -0.646741
      4.53013      4.18617      5.00000        -1.535867     -2.660207     -0.646725
      5.00000      5.00000      5.14965         0.004108     -0.000048      1.940060
 -----------------------------------------------------------------------------------
    total drift:                               -0.000397     -0.000002      0.000050


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.12156566 eV

  energy  without entropy=      -19.12156566  energy(sigma->0) =      -19.12156566
 d Force = 0.1901069E-01[ 0.194E-01, 0.186E-01]  d Energy = 0.1901424E-01-0.354E-05
 d Force = 0.3621902E+00[ 0.374E+00, 0.351E+00]  d Ewald  = 0.3622192E+00-0.290E-04
 


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


    POTLOK:  cpu time      1.8042: real time      1.8061


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


 stress matrix after NEB project (eV)
      3.44937     -0.00001      0.00041
     -0.00001      3.45778     -0.00003
      0.00041     -0.00003     -0.62945
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    4.924487    3.457780


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     31.8702: real time     31.9084
    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):      239.588
                            User time (sec):      218.779
                          System time (sec):       20.809
                         Elapsed time (sec):      240.263
  
                   Maximum memory used (kb):      667060.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      5167492
                          Major page faults:            1
                 Voluntary context switches:          881
