 vasp.6.6.1 17Jul2026 (build Sep 20 2026 15:00:24) complex                       
 executed on              LinuxNV date 2026.10.24  21:24:22
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = water-nmr
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = -1
   NSW = 0
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 0
   LCHIMAG = .TRUE.
   LNMRSHIELD = .TRUE.

 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE O 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 O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/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 =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    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   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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=    0.0008 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0194 (will be added to EATOM!!)
 
 
 POSCAR: H  O
  positions in direct lattice
  velocities in cartesian coordinates


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


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


 ion  position               nearest neighbor table
   1  0.500  0.549  0.480-   3 0.97
   2  0.500  0.451  0.480-   3 0.97
   3  0.500  0.500  0.520-   2 0.97   1 0.97
 

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


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

                                     Primitive cell                                     

  volume of cell :    3172.8098

  direct lattice vectors                    reciprocal lattice vectors
    14.000000000  0.000000000  0.000000000     0.071428571  0.000000000  0.000000000
     0.000000000 15.526478000  0.000000000     0.000000000  0.064406107  0.000000000
     0.000000000  0.000000000 14.596309000     0.000000000  0.000000000  0.068510471

  length of vectors
    14.000000000 15.526478000 14.596309000     0.071428571  0.064406107  0.068510471

  position of ions in fractional coordinates (direct lattice)
     0.500000001  0.549428096  0.479576363
     0.500000001  0.450571904  0.479576364
     0.499999998  0.500000000  0.520420568

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

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

 
 
 KPOINTS: Gamma mesh                              

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)
     0.071428571  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.064406107  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.068510471     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.071428571  0.064406107  0.068510471

  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
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      1 k-points in 1st BZ
 the following      1 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    1.00000000   1 t-inv F


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




 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 =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6134
   dimension x,y,z NGX =   108 NGY =  120 NGZ =  112
   dimension x,y,z NGXF=   216 NGYF=  240 NGZF=  224
   support grid    NGXF=   216 NGYF=  240 NGZF=  224
   ions per type =               2   1
   NGX,Y,Z   is equivalent  to a cutoff of  12.82, 12.85, 12.76 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.65, 25.70, 25.51 a.u.

 SYSTEM =  water-nmr                               
 POSCAR =  H  O                                    

 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  =  550.0 eV  40.42 Ry    6.36 a.u.  26.77 29.69 27.91*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    150;   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    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    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 =     10    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  = 0.5000    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 = 0.13E+47 mass=  -0.448E-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 16.00
  Ionic Valenz
   ZVAL   =   1.00  6.00
  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 = 0.0000     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.               =    1057.60      7137.06
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.222821  0.421071  0.675521  0.049649
  Thomas-Fermi vector in A             =   1.006543
 
 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
   LMAGBLOCH =     F  use Bloch summation to obtain orbital mag.
   LCHIMAG   =     T  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LGAUGE    =     T  gauge transformation for 0 moment terms
   NUCIND    =     F  nuclear independent calculation        
   LNICSALL  =     F  all points on fine grid NGXF, NGYF, NGZF
   LPOSNICS  =     F  points read from POSNICS file
   MAGPOS    =    0.0000    0.0000    0.0000  position of magnetic moment in nuclear independent calculation
   MAGATOM   =     0  atom on which magnetic dipole is placed
   JATOM     =     0  atom on which magnetic dipole is evaluated
   MAGDIPOL  =    0.0000    0.0000    0.0000 magnetic dipole

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     T  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


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


 Static calculation
 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  :      550.00
  volume of cell :     3172.81
      direct lattice vectors                 reciprocal lattice vectors
    14.000000000  0.000000000  0.000000000     0.071428571  0.000000000  0.000000000
     0.000000000 15.526478000  0.000000000     0.000000000  0.064406107  0.000000000
     0.000000000  0.000000000 14.596309000     0.000000000  0.000000000  0.068510471

  length of vectors
    14.000000000 15.526478000 14.596309000     0.071428571  0.064406107  0.068510471


 
 k-points in units of 2pi/SCALE and weight: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.54942810  0.47957636
   0.50000000  0.45057190  0.47957636
   0.50000000  0.50000000  0.52042057
 
 position of ions in cartesian coordinates  (Angst):
   7.00000001  8.53068324  7.00004478
   7.00000001  6.99579476  7.00004479
   6.99999998  7.76323900  7.59621942
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   92965

 maximum and minimum number of plane-waves per node :     92965    92965

 maximum number of plane-waves:     92965
 maximum index in each direction: 
   IXMAX=   26   IYMAX=   29   IZMAX=   27
   IXMIN=  -26   IYMIN=  -29   IZMIN=  -27


 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  1169507. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      16361. kBytes
   fftplans                                :     398540. kBytes
   grid                                    :     712696. kBytes
   one-center                              :          9. kBytes
   wavefun                                 :      11901. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 59   NGZ = 55
  (NGX  =216   NGY  =240   NGZ  =224)
  gives a total of 171985 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          5766 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.121
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0011: real time      0.0011


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




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


    POTLOK:  cpu time      0.2257: real time      0.2263
    SETDIJ:  cpu time      0.0690: real time      0.0690
     EDDAV:  cpu time      0.2978: real time      0.2978
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.5927: real time      0.5933

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6754666E+02  (-0.1560171E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -457.67325280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18198615
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -61.12563003
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        67.54666364 eV

  energy without entropy =       67.54666364  energy(sigma->0) =       67.54666364


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




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


     EDDAV:  cpu time      0.0504: real time      0.0507
       DOS:  cpu time      0.0000: real time      0.0000
    --------------------------------------------
      LOOP:  cpu time      0.0504: real time      0.0507

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6851760E+02  (-0.6851760E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -457.67325280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18198615
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.64323142
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.97093776 eV

  energy without entropy =       -0.97093776  energy(sigma->0) =       -0.97093776


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




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


     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0000: real time      0.0000
    --------------------------------------------
      LOOP:  cpu time      0.0304: real time      0.0305

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1492199E+02  (-0.1492199E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -457.67325280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18198615
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -144.56522406
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.89293040 eV

  energy without entropy =      -15.89293040  energy(sigma->0) =      -15.89293040


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




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


     EDDAV:  cpu time      0.0300: real time      0.0301
       DOS:  cpu time      0.0000: real time      0.0000
    --------------------------------------------
      LOOP:  cpu time      0.0301: real time      0.0301

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3869433E+00  (-0.3869433E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -457.67325280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18198615
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -144.95216737
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.27987371 eV

  energy without entropy =      -16.27987371  energy(sigma->0) =      -16.27987371


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




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


     EDDAV:  cpu time      0.0494: real time      0.0495
       DOS:  cpu time      0.0000: real time      0.0000
    CHARGE:  cpu time      0.3969: real time      0.3996
    MIXING:  cpu time      0.1936: real time      0.1937
    --------------------------------------------
      LOOP:  cpu time      0.6400: real time      0.6428

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5511689E-02  (-0.5511689E-02)
 number of electron       8.0000005 magnetization 
 augmentation part        0.8381050 magnetization 

 Broyden mixing:
  rms(total) = 0.79838E+00    rms(broyden)= 0.79781E+00
  rms(prec ) = 0.92293E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -457.67325280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18198615
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -144.95767906
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28538539 eV

  energy without entropy =      -16.28538539  energy(sigma->0) =      -16.28538539


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




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


    POTLOK:  cpu time      0.1940: real time      0.1940
    SETDIJ:  cpu time      0.0682: real time      0.0683
     EDDAV:  cpu time      0.0298: real time      0.0299
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2708: real time      0.2708
    MIXING:  cpu time      0.2587: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time      0.8216: real time      0.8217

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1890059E+01  (-0.9734291E+00)
 number of electron       8.0000004 magnetization 
 augmentation part        0.6980918 magnetization 

 Broyden mixing:
  rms(total) = 0.32699E+00    rms(broyden)= 0.32676E+00
  rms(prec ) = 0.35343E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9121
  0.9121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -481.90739550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.53090641
  PAW double counting   =       444.45233119     -446.63578700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.81536780
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.39532616 eV

  energy without entropy =      -14.39532616  energy(sigma->0) =      -14.39532616


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




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


    POTLOK:  cpu time      0.1945: real time      0.1945
    SETDIJ:  cpu time      0.0677: real time      0.0677
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2610: real time      0.2611
    MIXING:  cpu time      0.2599: real time      0.2600
    --------------------------------------------
      LOOP:  cpu time      0.8320: real time      0.8323

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9523153E-01  (-0.1489235E-01)
 number of electron       8.0000004 magnetization 
 augmentation part        0.6954622 magnetization 

 Broyden mixing:
  rms(total) = 0.20523E+00    rms(broyden)= 0.20522E+00
  rms(prec ) = 0.22397E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7076
  1.0318  2.3834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -485.27763291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.70513882
  PAW double counting   =       485.97911624     -488.12279537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -116.56390795
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.30009463 eV

  energy without entropy =      -14.30009463  energy(sigma->0) =      -14.30009463


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




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


    POTLOK:  cpu time      0.1918: real time      0.1919
    SETDIJ:  cpu time      0.0677: real time      0.0677
     EDDAV:  cpu time      0.0391: real time      0.0391
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2613: real time      0.2615
    MIXING:  cpu time      0.1963: real time      0.1964
    --------------------------------------------
      LOOP:  cpu time      0.7564: real time      0.7567

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8443339E-01  (-0.6702746E-02)
 number of electron       8.0000004 magnetization 
 augmentation part        0.6951425 magnetization 

 Broyden mixing:
  rms(total) = 0.19564E-01    rms(broyden)= 0.19559E-01
  rms(prec ) = 0.34280E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4755
  2.3982  1.0141  1.0141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -490.49177384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99284012
  PAW double counting   =       553.11292755     -555.21032165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.59931996
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21566123 eV

  energy without entropy =      -14.21566123  energy(sigma->0) =      -14.21566123


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




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


    POTLOK:  cpu time      0.1918: real time      0.1919
    SETDIJ:  cpu time      0.0679: real time      0.0679
     EDDAV:  cpu time      0.0391: real time      0.0391
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2614: real time      0.2614
    MIXING:  cpu time      0.2649: real time      0.2649
    --------------------------------------------
      LOOP:  cpu time      0.8251: real time      0.8253

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5301394E-03  (-0.5078937E-03)
 number of electron       8.0000004 magnetization 
 augmentation part        0.6921316 magnetization 

 Broyden mixing:
  rms(total) = 0.14804E-01    rms(broyden)= 0.14802E-01
  rms(prec ) = 0.26223E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9110
  0.9865  0.9865  2.5592  3.1121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -491.30245085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02421321
  PAW double counting   =       551.44548683     -553.54682355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.81660355
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21619137 eV

  energy without entropy =      -14.21619137  energy(sigma->0) =      -14.21619137


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




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


    POTLOK:  cpu time      0.1920: real time      0.1921
    SETDIJ:  cpu time      0.0676: real time      0.0676
     EDDAV:  cpu time      0.0297: real time      0.0297
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2564: real time      0.2565
    MIXING:  cpu time      0.2654: real time      0.2654
    --------------------------------------------
      LOOP:  cpu time      0.8112: real time      0.8114

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5388163E-02  (-0.4717366E-03)
 number of electron       8.0000004 magnetization 
 augmentation part        0.6925827 magnetization 

 Broyden mixing:
  rms(total) = 0.70011E-02    rms(broyden)= 0.69994E-02
  rms(prec ) = 0.12066E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8379
  3.2972  0.9932  0.9932  2.2286  1.6774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -492.19929564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03477804
  PAW double counting   =       542.77020557     -544.86377231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.94348175
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22157954 eV

  energy without entropy =      -14.22157954  energy(sigma->0) =      -14.22157954


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




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


    POTLOK:  cpu time      0.1919: real time      0.1920
    SETDIJ:  cpu time      0.0677: real time      0.0677
     EDDAV:  cpu time      0.0391: real time      0.0391
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.3057: real time      0.3058
    MIXING:  cpu time      0.2684: real time      0.2684
    --------------------------------------------
      LOOP:  cpu time      0.8728: real time      0.8730

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5461247E-02  (-0.4732307E-03)
 number of electron       8.0000004 magnetization 
 augmentation part        0.6898006 magnetization 

 Broyden mixing:
  rms(total) = 0.95307E-02    rms(broyden)= 0.95276E-02
  rms(prec ) = 0.12431E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0910
  4.4011  2.8629  2.4599  0.9886  0.9886  0.8450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -492.86941145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06025281
  PAW double counting   =       546.74722056     -548.84583843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29925082
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22704078 eV

  energy without entropy =      -14.22704078  energy(sigma->0) =      -14.22704078


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




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


    POTLOK:  cpu time      0.1905: real time      0.1906
    SETDIJ:  cpu time      0.0678: real time      0.0677
     EDDAV:  cpu time      0.0297: real time      0.0297
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.3372: real time      0.3373
    MIXING:  cpu time      0.2716: real time      0.2716
    --------------------------------------------
      LOOP:  cpu time      0.8967: real time      0.8969

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3244250E-02  (-0.2021838E-03)
 number of electron       8.0000004 magnetization 
 augmentation part        0.6912553 magnetization 

 Broyden mixing:
  rms(total) = 0.25590E-02    rms(broyden)= 0.25575E-02
  rms(prec ) = 0.41562E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2401
  4.7506  3.3138  2.4869  2.2282  0.9406  0.9406  1.0200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -492.69895937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03895286
  PAW double counting   =       545.33853805     -547.43369498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.45510814
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23028503 eV

  energy without entropy =      -14.23028503  energy(sigma->0) =      -14.23028503


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




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


    POTLOK:  cpu time      0.1915: real time      0.1916
    SETDIJ:  cpu time      0.0676: real time      0.0676
     EDDAV:  cpu time      0.0297: real time      0.0297
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.3057: real time      0.3057
    MIXING:  cpu time      0.2780: real time      0.2780
    --------------------------------------------
      LOOP:  cpu time      0.8725: real time      0.8727

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2859740E-02  (-0.5515391E-04)
 number of electron       8.0000004 magnetization 
 augmentation part        0.6917059 magnetization 

 Broyden mixing:
  rms(total) = 0.19933E-02    rms(broyden)= 0.19920E-02
  rms(prec ) = 0.25148E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2968
  6.3446  3.4033  2.5421  2.4120  0.9888  0.9361  0.9361  0.8114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -492.61068429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02913487
  PAW double counting   =       544.98064083     -547.07406714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.53815558
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23314477 eV

  energy without entropy =      -14.23314477  energy(sigma->0) =      -14.23314477


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




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


    POTLOK:  cpu time      0.2216: real time      0.2217
    SETDIJ:  cpu time      0.0681: real time      0.0682
     EDDAV:  cpu time      0.0391: real time      0.0391
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.3052: real time      0.3052
    MIXING:  cpu time      0.2782: real time      0.2782
    --------------------------------------------
      LOOP:  cpu time      0.9122: real time      0.9124

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3196290E-03  (-0.3569709E-05)
 number of electron       8.0000004 magnetization 
 augmentation part        0.6915288 magnetization 

 Broyden mixing:
  rms(total) = 0.12123E-02    rms(broyden)= 0.12122E-02
  rms(prec ) = 0.16047E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5495
  7.5582  3.8552  2.8483  2.3832  2.3832  1.0268  1.0268  0.9318  0.9318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -492.63675521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02973354
  PAW double counting   =       544.89937536     -546.99298297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.51282168
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23346440 eV

  energy without entropy =      -14.23346440  energy(sigma->0) =      -14.23346440


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




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


    POTLOK:  cpu time      0.1911: real time      0.1912
    SETDIJ:  cpu time      0.0676: real time      0.0677
     EDDAV:  cpu time      0.0390: real time      0.0390
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.3660: real time      0.3661
    MIXING:  cpu time      0.2832: real time      0.2832
    --------------------------------------------
      LOOP:  cpu time      0.9470: real time      0.9473

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6613059E-03  (-0.7278314E-05)
 number of electron       8.0000004 magnetization 
 augmentation part        0.6912839 magnetization 

 Broyden mixing:
  rms(total) = 0.66908E-03    rms(broyden)= 0.66866E-03
  rms(prec ) = 0.80991E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5318
  8.2042  4.3403  3.0273  2.5276  2.3081  1.0333  0.9412  0.9412  0.9973  0.9973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -492.66479313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03053664
  PAW double counting   =       544.77339384     -546.86702775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48622186
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23412571 eV

  energy without entropy =      -14.23412571  energy(sigma->0) =      -14.23412571


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




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


    POTLOK:  cpu time      0.1921: real time      0.1921
    SETDIJ:  cpu time      0.0675: real time      0.0675
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.3018: real time      0.3019
    MIXING:  cpu time      0.2872: real time      0.2872
    --------------------------------------------
      LOOP:  cpu time      0.8973: real time      0.8975

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7999945E-04  (-0.6901678E-06)
 number of electron       8.0000004 magnetization 
 augmentation part        0.6913940 magnetization 

 Broyden mixing:
  rms(total) = 0.25657E-03    rms(broyden)= 0.25650E-03
  rms(prec ) = 0.35825E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5408
  8.3412  4.7219  2.8539  2.5788  2.2650  2.2650  0.9428  0.9428  1.0340  1.0340
  0.9696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -492.64630996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02953860
  PAW double counting   =       544.73945947     -546.83293957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.50394079
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23420571 eV

  energy without entropy =      -14.23420571  energy(sigma->0) =      -14.23420571


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




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


    POTLOK:  cpu time      0.1917: real time      0.1918
    SETDIJ:  cpu time      0.0676: real time      0.0676
     EDDAV:  cpu time      0.0298: real time      0.0298
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.3157: real time      0.3159
    MIXING:  cpu time      0.2900: real time      0.2901
    --------------------------------------------
      LOOP:  cpu time      0.8948: real time      0.8951

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8397249E-04  (-0.1783540E-06)
 number of electron       8.0000004 magnetization 
 augmentation part        0.6914176 magnetization 

 Broyden mixing:
  rms(total) = 0.16974E-03    rms(broyden)= 0.16971E-03
  rms(prec ) = 0.22500E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5885
  8.9356  5.2213  3.4576  2.7853  2.4664  1.5954  1.5954  0.9370  0.9370  1.0229
  1.0229  1.0846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -492.64788063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02947031
  PAW double counting   =       544.82085359     -546.91457072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.50214878
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23428968 eV

  energy without entropy =      -14.23428968  energy(sigma->0) =      -14.23428968


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




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


    POTLOK:  cpu time      0.1922: real time      0.1923
    SETDIJ:  cpu time      0.0675: real time      0.0675
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.3013: real time      0.3013
    MIXING:  cpu time      0.2953: real time      0.2954
    --------------------------------------------
      LOOP:  cpu time      0.9053: real time      0.9054

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2824214E-04  (-0.1045192E-06)
 number of electron       8.0000004 magnetization 
 augmentation part        0.6913953 magnetization 

 Broyden mixing:
  rms(total) = 0.69235E-04    rms(broyden)= 0.69209E-04
  rms(prec ) = 0.10253E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6367
  9.1866  5.5582  3.9277  2.6280  2.6280  2.4036  1.5079  1.5079  0.9368  0.9368
  1.0006  1.0006  1.0551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -492.65253724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02969833
  PAW double counting   =       544.85716060     -546.95093966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.49768650
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23431792 eV

  energy without entropy =      -14.23431792  energy(sigma->0) =      -14.23431792


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




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


    POTLOK:  cpu time      0.1907: real time      0.1908
    SETDIJ:  cpu time      0.0676: real time      0.0676
     EDDAV:  cpu time      0.0390: real time      0.0390
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.3062: real time      0.3062
    MIXING:  cpu time      0.3000: real time      0.3001
    --------------------------------------------
      LOOP:  cpu time      0.9035: real time      0.9038

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1661548E-04  (-0.2818019E-07)
 number of electron       8.0000004 magnetization 
 augmentation part        0.6913885 magnetization 

 Broyden mixing:
  rms(total) = 0.29345E-04    rms(broyden)= 0.29330E-04
  rms(prec ) = 0.48537E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6409
  9.3429  5.8550  4.3002  3.1369  2.5200  2.5200  1.6523  1.6523  1.0806  1.0806
  0.9372  0.9372  0.9790  0.9790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -492.65422578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02971735
  PAW double counting   =       544.83317282     -546.92688160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.49610388
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23433454 eV

  energy without entropy =      -14.23433454  energy(sigma->0) =      -14.23433454


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




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


    POTLOK:  cpu time      0.1942: real time      0.1943
    SETDIJ:  cpu time      0.0676: real time      0.0676
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.3059: real time      0.3059
    MIXING:  cpu time      0.3060: real time      0.3061
    --------------------------------------------
      LOOP:  cpu time      0.9226: real time      0.9228

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4803456E-05  (-0.1017244E-07)
 number of electron       8.0000004 magnetization 
 augmentation part        0.6913965 magnetization 

 Broyden mixing:
  rms(total) = 0.20269E-04    rms(broyden)= 0.20261E-04
  rms(prec ) = 0.29557E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7354
  9.4418  6.5115  4.8033  3.5903  2.7487  2.4875  2.4875  1.5382  1.5382  0.9374
  0.9374  1.0115  1.0115  1.0355  0.9501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -492.65292910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02964648
  PAW double counting   =       544.83282001     -546.92650826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.49735502
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23433934 eV

  energy without entropy =      -14.23433934  energy(sigma->0) =      -14.23433934


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




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


    POTLOK:  cpu time      0.1918: real time      0.1919
    SETDIJ:  cpu time      0.0675: real time      0.0675
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.3068: real time      0.3068
    MIXING:  cpu time      0.3113: real time      0.3114
    --------------------------------------------
      LOOP:  cpu time      0.9263: real time      0.9265

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3465075E-05  (-0.5850440E-08)
 number of electron       8.0000004 magnetization 
 augmentation part        0.6913921 magnetization 

 Broyden mixing:
  rms(total) = 0.13696E-04    rms(broyden)= 0.13692E-04
  rms(prec ) = 0.17325E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7528
  9.5000  6.8541  5.0283  3.8747  2.9689  2.5658  2.4607  1.9451  1.4913  1.4913
  0.9369  0.9369  1.0384  0.9972  0.9972  0.9586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -492.65347242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02968708
  PAW double counting   =       544.83243492     -546.92614278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.49683615
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23434281 eV

  energy without entropy =      -14.23434281  energy(sigma->0) =      -14.23434281


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




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


    POTLOK:  cpu time      0.1914: real time      0.1915
    SETDIJ:  cpu time      0.0676: real time      0.0676
     EDDAV:  cpu time      0.0488: real time      0.0488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.3070: real time      0.3070
    MIXING:  cpu time      0.3172: real time      0.3172
    --------------------------------------------
      LOOP:  cpu time      0.9320: real time      0.9322

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1172787E-05  (-0.1939082E-08)
 number of electron       8.0000004 magnetization 
 augmentation part        0.6913942 magnetization 

 Broyden mixing:
  rms(total) = 0.51694E-05    rms(broyden)= 0.51674E-05
  rms(prec ) = 0.74228E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7900
  9.5466  7.2649  5.3313  4.2143  3.2698  2.8143  2.4675  2.4675  1.5565  1.5565
  1.0966  0.9363  0.9363  1.0327  0.9938  0.9938  0.9518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -492.65316281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02966828
  PAW double counting   =       544.83460342     -546.92832193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.49711748
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23434398 eV

  energy without entropy =      -14.23434398  energy(sigma->0) =      -14.23434398


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.1938: real time      0.1939
    SETDIJ:  cpu time      0.0676: real time      0.0676
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3104: real time      0.3105

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4296586E-06  (-0.6964740E-09)
 number of electron       8.0000004 magnetization 
 augmentation part        0.6913942 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.07067908
  Ewald energy   TEWEN  =        98.57475929
  -Hartree energ DENC   =      -492.65307017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02965997
  PAW double counting   =       544.83478520     -546.92849925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.49720670
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23434441 eV

  energy without entropy =      -14.23434441  energy(sigma->0) =      -14.23434441


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.6200       2 -44.6200       3 -80.5329
 
 
 
 E-fermi :  -6.9248     XC(G=0):  -0.1911     alpha+bet : -0.0410

 val. band max:       -7.1842768782   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9634110547   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.2208658235
 Fermi energy:        -6.9248384432

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2663      2.00000
      2     -13.0499      2.00000
      3      -9.2481      2.00000
      4      -7.1843      2.00000
      5      -0.9634      0.00000
      6       0.1111      0.00000
      7       0.3438      0.00000
      8       0.5865      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
 -2.379  -4.108   0.013  -0.009   0.000
 -4.108  -7.008   0.026  -0.018   0.000
  0.013   0.026  -0.304  -0.014   0.000
 -0.009  -0.018  -0.014  -0.314  -0.000
  0.000   0.000   0.000  -0.000  -0.325
 total augmentation occupancy for first ion, spin component:            1
  3.777  -0.797  -0.576   0.433  -0.000
 -0.797   0.219   0.115  -0.093   0.000
 -0.576   0.115   0.096  -0.054   0.000
  0.433  -0.093  -0.054   0.068  -0.000
 -0.000   0.000   0.000  -0.000   0.040


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


    CHARGE:  cpu time      0.5404: real time      0.5404
    FORLOC:  cpu time      0.0443: real time      0.0443
    FORNL :  cpu time      0.0340: real time      0.0340
    STRESS:  cpu time      0.3654: real time      0.3655
    FORCOR:  cpu time      0.1500: real time      0.1500
    FORHAR:  cpu time      0.0397: real time      0.0397
    MIXING:  cpu time      0.3230: real time      0.3230
    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     0.07068     0.07068     0.07068
  Ewald     -25.28846    85.83839    38.02485    -0.00000     0.00000    -0.00000
  Hartree   157.39007   169.40026   165.86303    -0.00000    -0.00000    -0.00000
  E(xc)     -36.42697   -35.93450   -36.13005    -0.00000    -0.00000     0.00000
  Local    -241.25461  -328.70338  -292.38099     0.00000    -0.00000     0.00000
  n-local   -30.89605   -30.19990   -31.03685    -0.00000    -0.00000     0.00000
  augment     8.17456     5.78262     6.74577     0.00000    -0.00000     0.00000
  Kinetic   168.18274   133.70529   148.77268     0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04805    -0.04054    -0.07089    -0.00000     0.00000     0.00000
  in kB      -0.02426    -0.02047    -0.03580    -0.00000     0.00000     0.00000
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     3172.81
      direct lattice vectors                 reciprocal lattice vectors
    14.000000000  0.000000000  0.000000000     0.071428571  0.000000000  0.000000000
     0.000000000 15.526478000  0.000000000     0.000000000  0.064406107  0.000000000
     0.000000000  0.000000000 14.596309000     0.000000000  0.000000000  0.068510471

  length of vectors
    14.000000000 15.526478000 14.596309000     0.071428571  0.064406107  0.068510471


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.261E-05 -.715E+02 0.512E+02   0.342E-05 0.783E+02 -.561E+02   -.245E-06 -.674E+01 0.488E+01   -.658E-06 0.159E-04 -.104E-04
   -.262E-05 0.715E+02 0.512E+02   0.343E-05 -.783E+02 -.561E+02   -.246E-06 0.674E+01 0.488E+01   -.657E-06 -.159E-04 -.103E-04
   0.128E-04 -.122E-05 -.630E+02   -.685E-05 0.230E-05 0.112E+03   0.715E-05 -.396E-06 -.491E+02   -.125E-04 -.115E-06 -.442E-04
 -----------------------------------------------------------------------------------------------
   0.762E-05 0.556E-07 0.394E+02   0.216E-16 -.254E-14 -.142E-13   0.666E-05 -.144E-07 -.394E+02   -.139E-04 -.801E-07 -.649E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.00000      8.53068      7.00004        -0.000000      0.010639      0.008908
      7.00000      6.99579      7.00004        -0.000000     -0.010639      0.008908
      7.00000      7.76324      7.59622         0.000000      0.000001     -0.017816
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000172


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23434441 eV

  energy  without entropy=      -14.23434441  energy(sigma->0) =      -14.23434441
 


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


    POTLOK:  cpu time      0.3352: real time      0.3353


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


 
 KPOINTS: Gamma mesh                              

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)
     0.071428571  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.064406107  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.068510471     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.071428571  0.064406107  0.068510471

  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
 


------------------------------------ EXTERNAL FIELD DIRECTION    1  ------------------------------------




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


    --------------------------------------------
      LOOP:  cpu time      2.2644: real time      2.3037

  free energy    TOTEN  =       -26.87917431 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4423: real time      2.4430

  free energy    TOTEN  =       -27.34470727 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.3665: real time      2.3671

  free energy    TOTEN  =       -27.39574449 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.6981: real time      2.6991

  free energy    TOTEN  =       -27.39725857 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.7648: real time      2.7659

  free energy    TOTEN  =       -27.39745791 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5528: real time      2.5535

  free energy    TOTEN  =       -27.39746502 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5633: real time      2.5642

  free energy    TOTEN  =       -27.39746597 eV
  ---------------------------------------------------


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




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


    --------------------------------------------
      LOOP:  cpu time      2.2834: real time      2.2840

  free energy    TOTEN  =       -26.87928738 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4315: real time      2.4328

  free energy    TOTEN  =       -27.34481964 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.3522: real time      2.3528

  free energy    TOTEN  =       -27.39585685 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5090: real time      2.5096

  free energy    TOTEN  =       -27.39737091 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.7591: real time      2.7598

  free energy    TOTEN  =       -27.39757025 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5555: real time      2.5561

  free energy    TOTEN  =       -27.39757737 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5467: real time      2.5476

  free energy    TOTEN  =       -27.39757831 eV
  ---------------------------------------------------


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




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


    --------------------------------------------
      LOOP:  cpu time      2.3408: real time      2.3414

  free energy    TOTEN  =       -26.87917431 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4913: real time      2.4921

  free energy    TOTEN  =       -27.34470727 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4682: real time      2.4690

  free energy    TOTEN  =       -27.39574449 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.7883: real time      2.7897

  free energy    TOTEN  =       -27.39725857 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.7846: real time      2.7851

  free energy    TOTEN  =       -27.39745791 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.6361: real time      2.6373

  free energy    TOTEN  =       -27.39746502 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.6889: real time      2.6897

  free energy    TOTEN  =       -27.39746597 eV
  ---------------------------------------------------


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




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


    --------------------------------------------
      LOOP:  cpu time      2.5960: real time      2.5968

  free energy    TOTEN  =       -26.95488369 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4894: real time      2.4902

  free energy    TOTEN  =       -27.34751205 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4359: real time      2.4366

  free energy    TOTEN  =       -27.36802262 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.7530: real time      2.7538

  free energy    TOTEN  =       -27.36860029 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4874: real time      2.4889

  free energy    TOTEN  =       -27.36864234 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5485: real time      2.5493

  free energy    TOTEN  =       -27.36864433 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.3507: real time      2.3513

  free energy    TOTEN  =       -27.36864448 eV
  ---------------------------------------------------


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




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


    --------------------------------------------
      LOOP:  cpu time      2.6513: real time      2.6522

  free energy    TOTEN  =       -26.95500073 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5367: real time      2.5373

  free energy    TOTEN  =       -27.34763069 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4495: real time      2.4503

  free energy    TOTEN  =       -27.36814135 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.7680: real time      2.7690

  free energy    TOTEN  =       -27.36871903 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5356: real time      2.5364

  free energy    TOTEN  =       -27.36876107 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.6032: real time      2.6039

  free energy    TOTEN  =       -27.36876306 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.3616: real time      2.3629

  free energy    TOTEN  =       -27.36876322 eV
  ---------------------------------------------------


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




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


    --------------------------------------------
      LOOP:  cpu time      2.6289: real time      2.6298

  free energy    TOTEN  =       -26.95488369 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4876: real time      2.4883

  free energy    TOTEN  =       -27.34751205 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4192: real time      2.4200

  free energy    TOTEN  =       -27.36802262 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.7368: real time      2.7374

  free energy    TOTEN  =       -27.36860029 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4908: real time      2.4917

  free energy    TOTEN  =       -27.36864234 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5577: real time      2.5585

  free energy    TOTEN  =       -27.36864433 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.3561: real time      2.3568

  free energy    TOTEN  =       -27.36864448 eV
  ---------------------------------------------------


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




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


    --------------------------------------------
      LOOP:  cpu time      2.1771: real time      2.1784

  free energy    TOTEN  =        -0.30852380 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      1.9223: real time      1.9229

  free energy    TOTEN  =        -0.32842730 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.1048: real time      2.1054

  free energy    TOTEN  =        -0.32927368 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.0138: real time      2.0144

  free energy    TOTEN  =        -0.32929970 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      1.7138: real time      1.7143

  free energy    TOTEN  =        -0.32930061 eV
  ---------------------------------------------------


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


 
 KPOINTS: Gamma mesh                              

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)
     0.071428571  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.064406107  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.068510471     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.071428571  0.064406107  0.068510471

  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
 


------------------------------------ EXTERNAL FIELD DIRECTION    2  ------------------------------------




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


    --------------------------------------------
      LOOP:  cpu time      2.3372: real time      2.3380

  free energy    TOTEN  =       -26.87917765 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5239: real time      2.5246

  free energy    TOTEN  =       -27.34470857 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4760: real time      2.4768

  free energy    TOTEN  =       -27.39574569 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5538: real time      2.5546

  free energy    TOTEN  =       -27.39725976 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.7684: real time      2.7699

  free energy    TOTEN  =       -27.39745910 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5689: real time      2.5695

  free energy    TOTEN  =       -27.39746621 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5674: real time      2.5680

  free energy    TOTEN  =       -27.39746716 eV
  ---------------------------------------------------


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




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


    --------------------------------------------
      LOOP:  cpu time      2.2772: real time      2.2777

  free energy    TOTEN  =       -26.87928738 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4364: real time      2.4370

  free energy    TOTEN  =       -27.34481964 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.3583: real time      2.3592

  free energy    TOTEN  =       -27.39585685 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5210: real time      2.5216

  free energy    TOTEN  =       -27.39737091 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.7590: real time      2.7598

  free energy    TOTEN  =       -27.39757025 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5490: real time      2.5499

  free energy    TOTEN  =       -27.39757737 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5615: real time      2.5629

  free energy    TOTEN  =       -27.39757831 eV
  ---------------------------------------------------


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




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


    --------------------------------------------
      LOOP:  cpu time      2.2889: real time      2.2895

  free energy    TOTEN  =       -26.87917765 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4373: real time      2.4379

  free energy    TOTEN  =       -27.34470857 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.3592: real time      2.3597

  free energy    TOTEN  =       -27.39574569 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5179: real time      2.5186

  free energy    TOTEN  =       -27.39725976 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.7636: real time      2.7643

  free energy    TOTEN  =       -27.39745910 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5519: real time      2.5527

  free energy    TOTEN  =       -27.39746621 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5586: real time      2.5591

  free energy    TOTEN  =       -27.39746716 eV
  ---------------------------------------------------


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




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


    --------------------------------------------
      LOOP:  cpu time      1.9284: real time      1.9290

  free energy    TOTEN  =       -27.20547465 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.2076: real time      2.2081

  free energy    TOTEN  =       -27.51736159 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.1131: real time      2.1137

  free energy    TOTEN  =       -27.57137301 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.2120: real time      2.2125

  free energy    TOTEN  =       -27.57230852 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4044: real time      2.4051

  free energy    TOTEN  =       -27.57235335 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      1.7732: real time      1.7737

  free energy    TOTEN  =       -27.57235405 eV
  ---------------------------------------------------


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




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


    --------------------------------------------
      LOOP:  cpu time      1.9379: real time      1.9384

  free energy    TOTEN  =       -27.20558911 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.2067: real time      2.2072

  free energy    TOTEN  =       -27.51747560 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.0795: real time      2.0801

  free energy    TOTEN  =       -27.57148662 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.1682: real time      2.1694

  free energy    TOTEN  =       -27.57242212 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.3654: real time      2.3660

  free energy    TOTEN  =       -27.57246694 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      1.7330: real time      1.7334

  free energy    TOTEN  =       -27.57246764 eV
  ---------------------------------------------------


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




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


    --------------------------------------------
      LOOP:  cpu time      1.9275: real time      1.9280

  free energy    TOTEN  =       -27.20547465 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.2036: real time      2.2042

  free energy    TOTEN  =       -27.51736159 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.0785: real time      2.0789

  free energy    TOTEN  =       -27.57137301 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.1652: real time      2.1658

  free energy    TOTEN  =       -27.57230852 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.3612: real time      2.3618

  free energy    TOTEN  =       -27.57235335 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      1.7638: real time      1.7642

  free energy    TOTEN  =       -27.57235405 eV
  ---------------------------------------------------


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




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


    --------------------------------------------
      LOOP:  cpu time      1.5903: real time      1.5907

  free energy    TOTEN  =        -0.35799579 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      1.9832: real time      1.9842

  free energy    TOTEN  =        -0.37755516 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      1.7515: real time      1.7519

  free energy    TOTEN  =        -0.37948436 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      1.7496: real time      1.7501

  free energy    TOTEN  =        -0.37962928 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      1.6145: real time      1.6148

  free energy    TOTEN  =        -0.37965053 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      1.3119: real time      1.3123

  free energy    TOTEN  =        -0.37965280 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      1.0727: real time      1.0729

  free energy    TOTEN  =        -0.37965316 eV
  ---------------------------------------------------


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


 
 KPOINTS: Gamma mesh                              

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)
     0.071428571  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.064406107  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.068510471     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.071428571  0.064406107  0.068510471

  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
 


------------------------------------ EXTERNAL FIELD DIRECTION    3  ------------------------------------




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


    --------------------------------------------
      LOOP:  cpu time      2.6257: real time      2.6266

  free energy    TOTEN  =       -26.95487748 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5647: real time      2.5651

  free energy    TOTEN  =       -27.34750641 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4814: real time      2.4819

  free energy    TOTEN  =       -27.36801704 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.8040: real time      2.8052

  free energy    TOTEN  =       -27.36859472 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5114: real time      2.5119

  free energy    TOTEN  =       -27.36863677 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.6049: real time      2.6055

  free energy    TOTEN  =       -27.36863876 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.3874: real time      2.3879

  free energy    TOTEN  =       -27.36863891 eV
  ---------------------------------------------------


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




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


    --------------------------------------------
      LOOP:  cpu time      2.6322: real time      2.6327

  free energy    TOTEN  =       -26.95500073 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5631: real time      2.5637

  free energy    TOTEN  =       -27.34763069 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4826: real time      2.4833

  free energy    TOTEN  =       -27.36814135 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.8051: real time      2.8057

  free energy    TOTEN  =       -27.36871903 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5073: real time      2.5078

  free energy    TOTEN  =       -27.36876107 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.6136: real time      2.6141

  free energy    TOTEN  =       -27.36876306 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.3768: real time      2.3779

  free energy    TOTEN  =       -27.36876322 eV
  ---------------------------------------------------


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




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


    --------------------------------------------
      LOOP:  cpu time      2.6276: real time      2.6284

  free energy    TOTEN  =       -26.95487748 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5614: real time      2.5619

  free energy    TOTEN  =       -27.34750641 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4829: real time      2.4834

  free energy    TOTEN  =       -27.36801704 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.8110: real time      2.8118

  free energy    TOTEN  =       -27.36859472 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5184: real time      2.5189

  free energy    TOTEN  =       -27.36863677 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.5822: real time      2.5827

  free energy    TOTEN  =       -27.36863876 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.3976: real time      2.3981

  free energy    TOTEN  =       -27.36863891 eV
  ---------------------------------------------------


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




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


    --------------------------------------------
      LOOP:  cpu time      1.9293: real time      1.9297

  free energy    TOTEN  =       -27.20547188 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.2175: real time      2.2179

  free energy    TOTEN  =       -27.51735935 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.1142: real time      2.1146

  free energy    TOTEN  =       -27.57137090 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.2072: real time      2.2076

  free energy    TOTEN  =       -27.57230641 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4794: real time      2.4799

  free energy    TOTEN  =       -27.57235123 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      1.8921: real time      1.8925

  free energy    TOTEN  =       -27.57235193 eV
  ---------------------------------------------------


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




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


    --------------------------------------------
      LOOP:  cpu time      1.9453: real time      1.9457

  free energy    TOTEN  =       -27.20558911 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.2071: real time      2.2075

  free energy    TOTEN  =       -27.51747560 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.1273: real time      2.1278

  free energy    TOTEN  =       -27.57148662 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.2188: real time      2.2198

  free energy    TOTEN  =       -27.57242212 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.3961: real time      2.3966

  free energy    TOTEN  =       -27.57246694 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      1.7982: real time      1.7986

  free energy    TOTEN  =       -27.57246764 eV
  ---------------------------------------------------


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




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


    --------------------------------------------
      LOOP:  cpu time      1.9265: real time      1.9269

  free energy    TOTEN  =       -27.20547188 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.2198: real time      2.2203

  free energy    TOTEN  =       -27.51735935 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.1114: real time      2.1119

  free energy    TOTEN  =       -27.57137090 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.2053: real time      2.2057

  free energy    TOTEN  =       -27.57230641 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      2.4742: real time      2.4748

  free energy    TOTEN  =       -27.57235123 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      1.8935: real time      1.8938

  free energy    TOTEN  =       -27.57235193 eV
  ---------------------------------------------------


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




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


    --------------------------------------------
      LOOP:  cpu time      1.5533: real time      1.5537

  free energy    TOTEN  =        -0.36726472 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      1.3510: real time      1.3518

  free energy    TOTEN  =        -0.37714981 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      1.1901: real time      1.1904

  free energy    TOTEN  =        -0.37774352 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      1.0945: real time      1.0948

  free energy    TOTEN  =        -0.37777254 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      0.9952: real time      0.9954

  free energy    TOTEN  =        -0.37777548 eV
  ---------------------------------------------------


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


    --------------------------------------------
      LOOP:  cpu time      1.0727: real time      1.0730

  free energy    TOTEN  =        -0.37777569 eV
  ---------------------------------------------------


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



 --------------------------------------------------------------
  Absolute Chemical Shielding Tensors
  VALENCE ONLY (Space Group Symmetrized)
 
  BDIR labels direction of applied magnetic field (i.e. B0)
  For BDIR==1, B0 along x-axis, etc.
  Induced field listed along cartesian directions for each BDIR

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

 ORBITAL CONTRIBUTION (DIAMAGNETIC + PARAMAGNETIC)
 ----------------------------------------------------------------
  ion  BDIR              X              Y              Z
 ----------------------------------------------------------------
    1     1      23.677610       0.000000      -0.000000
          2      -0.000000      38.683000      -5.201210
          3      -0.000000      -8.827994      29.680542
 
    2     1      23.677610      -0.000000      -0.000000
          2       0.000000      38.683001       5.201210
          3      -0.000000       8.827995      29.680543
 
    3     1      19.919319       0.000000       0.000015
          2      -0.000000      83.766460      -0.000004
          3       0.000014      -0.000005      39.351973
 ----------------------------------------------------------------

 TOTAL
 ----------------------------------------------------------------
  ion  BDIR              X              Y              Z
 ----------------------------------------------------------------
    1     1      23.677610       0.000000      -0.000000
          2      -0.000000      38.683000      -5.201210
          3      -0.000000      -8.827994      29.680542
 
    2     1      23.677610      -0.000000      -0.000000
          2       0.000000      38.683001       5.201210
          3      -0.000000       8.827995      29.680543
 
    3     1      19.919319       0.000000       0.000015
          2      -0.000000      83.766460      -0.000004
          3       0.000014      -0.000005      39.351973
 ----------------------------------------------------------------
 --------------------------------------------------------------

 
 -------------------------------------------------------------
  ORBITAL MAGNETIC SUSCEPTIBILITY, excluding core contribution
 -------------------------------------------------------------
  Approximate magnetic susceptibility, pGv (10^-6 cm^3/mole) 
     1        -12.213587         -0.000001         -0.000037
     2         -0.000000        -11.708259          0.000001
     3         -0.000010         -0.000000        -12.138173
 -------------------------------------------------------------
  Approximate magnetic susceptibility, vGv (10^-6 cm^3/mole) 
     1        -13.035516         -0.000000         -0.000016
     2         -0.000000        -12.678255          0.000000
     3         -0.000016          0.000000        -13.538904
 
         principal value                      axis
       (10^-6 cm^3/mole)           x,          y,          z
      --------------------------------------------------------
              -13.538904      0.0000     -0.0000      1.0000
              -13.035516     -1.0000     -0.0000      0.0000
              -12.678255     -0.0000      1.0000      0.0000
 -------------------------------------------------------------
 
 -------------------------------------------------------------
  G=0 CONTRIBUTION TO CHEMICAL SHIELDING (field along BDIR) 
  using pGv susceptibility, excluding core contribution
 -------------------------------------------------------------
   BDIR                X                 Y                 Z
 -------------------------------------------------------------
     1          0.053551          0.000000          0.000000
     2          0.000000          0.051335         -0.000000
     3          0.000000          0.000000          0.053220
 -------------------------------------------------------------
 
 
 --------------------------------------------------------------------------
  Core NMR properties        

  typ  El   Core shielding (ppm)
 ----------------------------
    1  H        0.0000000
    2  O      271.0766935
 ----------------------------

  Core contribution to magnetic susceptibility:     -0.08  10^-6 cm^3/mole
 --------------------------------------------------------------------------
 
 
 ------------------------------------------------------------------------------------------
  CSA tensor (J. Mason, Solid State Nucl. Magn. Reson. 2, 285 (1993))
  for chemical shielding  (including the isotropic core contribution)
 
  BDIR labels direction of applied magnetic field (i.e. B0)
  For BDIR==1, B0 along x-axis, etc.
  Induced field listed along cartesian directions for each BDIR
 ------------------------------------------------------------------------------------------
                 EXCLUDING G=0 CONTRIBUTION              INCLUDING G=0 CONTRIBUTION        
 ------------------------------------------------------------------------------------------
  ion  BDIR            X           Y           Z                X           Y           Z
          (   iso_shield        span        skew ) (   iso_shield        span        skew )
 ------------------------------------------------------------------------------------------
    1     1      23.6776      0.0000     -0.0000          23.7315      0.0000     -0.0000
          2      -0.0000     38.6830     -5.2012          -0.0000     38.7347     -5.2012
          3      -0.0000     -8.8280     29.6805          -0.0000     -8.8280     29.7341
          (      30.6804     18.8388      0.7697 ) (      30.7335     18.8370      0.7697 )
 
    2     1      23.6776     -0.0000     -0.0000          23.7315     -0.0000     -0.0000
          2       0.0000     38.6830      5.2012           0.0000     38.7347      5.2012
          3      -0.0000      8.8280     29.6805          -0.0000      8.8280     29.7341
          (      30.6804     18.8388      0.7697 ) (      30.7335     18.8370      0.7697 )
 
    3     1     290.9960      0.0000      0.0000         291.0499      0.0000      0.0000
          2      -0.0000    354.8432     -0.0000          -0.0000    354.8949     -0.0000
          3       0.0000     -0.0000    310.4287           0.0000     -0.0000    310.4823
          (     318.7559     63.8471      0.3913 ) (     318.8090     63.8449      0.3913 )
 ------------------------------------------------------------------------------------------
  IF SPAN.EQ.0, THEN SKEW IS ILL-DEFINED                                                   
 ------------------------------------------------------------------------------------------
 
 
     LOOP+:  cpu time    476.3389: real time    480.5196
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0  1169507. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      16361. kBytes
   fftplans                                :     398540. kBytes
   grid                                    :     712696. kBytes
   one-center                              :          9. kBytes
   wavefun                                 :      11901. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      485.053
                            User time (sec):      407.939
                          System time (sec):       77.114
                         Elapsed time (sec):      493.330
  
                   Maximum memory used (kb):     3247612.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     37518667
                          Major page faults:           44
                 Voluntary context switches:        18058
