 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) gamma-only                    
 executed on              LinuxNV date 2026.11.13  05:32:00
 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 = nh3-vtst-lanczos
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 0
   IBRION = -1
   NSW = 0

 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
   SHA256 =  030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6 H/POTCAR              
   COPYR  = (c) Copyright 15Jun2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            3
   number of lm-projection operators is LMMAX =            5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   SHA256 =  e053789ff3a61a86a1b75d8a110fcc91f86041011e7b0817c7c99e4e8a6349d7 N/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            4
   number of lm-projection operators is LMMAX =            8
 
  PAW_PBE H 15Jun2001                   :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0008 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0116 (will be added to EATOM!!)
 
 
 POSCAR: H  N
  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  0.564  0.499-   4 1.00
   2  0.572  0.439  0.499-   4 1.00
   3  0.428  0.439  0.499-   4 1.00
   4  0.500  0.480  0.498-   3 1.00   2 1.00   1 1.00
 

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 :    1728.0000

  direct lattice vectors                    reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333

  position of ions in fractional coordinates (direct lattice)
     0.499999990  0.564016535  0.499403900
     0.572401081  0.438635388  0.499411752
     0.427598959  0.438635419  0.499411718
     0.499999970  0.480401741  0.498439297

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

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

 
 
 KPOINTS: Gamma                                   

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)
     0.083333333  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.083333333  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.083333333     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083333333  0.083333333  0.083333333

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 884736
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6499
   dimension x,y,z NGX =    96 NGY =   96 NGZ =   96
   dimension x,y,z NGXF=   192 NGYF=  192 NGZF=  192
   support grid    NGXF=   192 NGYF=  192 NGZF=  192
   ions per type =               3   1
   NGX,Y,Z   is equivalent  to a cutoff of  13.30, 13.30, 13.30 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.60, 26.60, 26.60 a.u.

 SYSTEM =  nh3-vtst-lanczos                        
 POSCAR =  H  N                                    

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.  22.95 22.95 22.95*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  627.1 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=  -0.329E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

 Intra band minimization:
   WEIMIN = 0.0000     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.               =     432.00      2915.28
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.272850  0.515611  1.012913  0.074447
  Thomas-Fermi vector in A             =   1.113822
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 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 :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 
 k-points in units of 2pi/SCALE and weight: Gamma                                   
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Gamma                                   
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.49999999  0.56401653  0.49940390
   0.57240108  0.43863539  0.49941175
   0.42759896  0.43863542  0.49941172
   0.49999997  0.48040174  0.49843930
 
 position of ions in cartesian coordinates  (Angst):
   5.99999988  6.76819842  5.99284680
   6.86881297  5.26362466  5.99294102
   5.13118751  5.26362503  5.99294062
   5.99999964  5.76482090  5.98127156
 


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


 use serial FFT for orbitals x direction half grid
 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   25343

 maximum and minimum number of plane-waves per node :     25343    25343

 maximum number of plane-waves:     25343
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   22   IZMAX=   22
   IXMIN=    0   IYMIN=  -22   IZMIN=  -22


 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   716259. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       4865. kBytes
   fftplans                                :     243296. kBytes
   grid                                    :     434847. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       3245. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 45   NGZ = 45
  (NGX  =192   NGY  =192   NGZ  =192)
  gives a total of  91125 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          6110 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.148
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0024: real time      0.0024


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




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


    POTLOK:  cpu time      0.1756: real time      0.1758
    SETDIJ:  cpu time      0.1359: real time      0.1359
     EDDAV:  cpu time      0.2861: real time      0.2862
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.5978: real time      0.5981

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6940022E+02  (-0.1937299E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -340.44800399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.60251514
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -49.31449954
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        69.40021671 eV

  energy without entropy =       69.40021671  energy(sigma->0) =       69.40021671


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




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


     EDDAV:  cpu time      0.0437: real time      0.0439
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0438: real time      0.0439

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4446073E+02  (-0.4446073E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -340.44800399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.60251514
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -93.77523069
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        24.93948555 eV

  energy without entropy =       24.93948556  energy(sigma->0) =       24.93948556


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




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


     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0432: real time      0.0433

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4272225E+02  (-0.4272225E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -340.44800399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.60251514
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -136.49748194
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.78276569 eV

  energy without entropy =      -17.78276569  energy(sigma->0) =      -17.78276569


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




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


     EDDAV:  cpu time      0.0326: real time      0.0327
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0327: real time      0.0327

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4847915E+01  (-0.4847915E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -340.44800399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.60251514
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -141.34539676
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.63068051 eV

  energy without entropy =      -22.63068051  energy(sigma->0) =      -22.63068051


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




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


     EDDAV:  cpu time      0.0430: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2738: real time      0.2739
    MIXING:  cpu time      0.1748: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time      0.4918: real time      0.4921

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8730703E-01  (-0.8730703E-01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.4308498 magnetization 

 Broyden mixing:
  rms(total) = 0.94828E+00    rms(broyden)= 0.94774E+00
  rms(prec ) = 0.12106E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -340.44800399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.60251514
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -141.43270379
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.71798754 eV

  energy without entropy =      -22.71798754  energy(sigma->0) =      -22.71798754


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




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


    POTLOK:  cpu time      0.0943: real time      0.0944
    SETDIJ:  cpu time      0.1355: real time      0.1356
     EDDAV:  cpu time      0.0446: real time      0.0446
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1827: real time      0.1828
    MIXING:  cpu time      0.1739: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time      0.6311: real time      0.6314

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3056218E+01  (-0.1295866E+01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3421901 magnetization 

 Broyden mixing:
  rms(total) = 0.42925E+00    rms(broyden)= 0.42916E+00
  rms(prec ) = 0.48401E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9782
  0.9782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -365.84165974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.05042179
  PAW double counting   =       355.44525620     -356.94307007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -114.15054020
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.66176949 eV

  energy without entropy =      -19.66176949  energy(sigma->0) =      -19.66176949


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




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


    POTLOK:  cpu time      0.0940: real time      0.0941
    SETDIJ:  cpu time      0.1350: real time      0.1350
     EDDAV:  cpu time      0.0331: real time      0.0331
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1732: real time      0.1732
    MIXING:  cpu time      0.1761: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time      0.6115: real time      0.6117

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2088550E+00  (-0.2790556E-01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3309686 magnetization 

 Broyden mixing:
  rms(total) = 0.26157E+00    rms(broyden)= 0.26156E+00
  rms(prec ) = 0.29312E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6943
  1.1262  2.2624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -372.34439967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.45637512
  PAW double counting   =       466.40381159     -467.97262269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -107.77390137
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.45291449 eV

  energy without entropy =      -19.45291449  energy(sigma->0) =      -19.45291449


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




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


    POTLOK:  cpu time      0.0939: real time      0.0940
    SETDIJ:  cpu time      0.1350: real time      0.1350
     EDDAV:  cpu time      0.0437: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1795: real time      0.1796
    MIXING:  cpu time      0.1773: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time      0.6294: real time      0.6296

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1198116E+00  (-0.1187369E-01)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3287706 magnetization 

 Broyden mixing:
  rms(total) = 0.24551E-01    rms(broyden)= 0.24532E-01
  rms(prec ) = 0.43899E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5645
  2.2521  1.0985  1.3430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -378.74476241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.90205211
  PAW double counting   =       626.61815407     -628.24541814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.64095112
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33310293 eV

  energy without entropy =      -19.33310293  energy(sigma->0) =      -19.33310293


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




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


    POTLOK:  cpu time      0.0939: real time      0.0940
    SETDIJ:  cpu time      0.1349: real time      0.1349
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1745: real time      0.1746
    MIXING:  cpu time      0.1784: real time      0.1785
    --------------------------------------------
      LOOP:  cpu time      0.6254: real time      0.6256

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1481386E-02  (-0.5257834E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3274767 magnetization 

 Broyden mixing:
  rms(total) = 0.15867E-01    rms(broyden)= 0.15860E-01
  rms(prec ) = 0.28739E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9304
  0.9822  1.0671  2.4922  3.1800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -379.99310182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95812408
  PAW double counting   =       624.27041279     -625.89929551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.44558363
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33162155 eV

  energy without entropy =      -19.33162155  energy(sigma->0) =      -19.33162155


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




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


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1351: real time      0.1351
     EDDAV:  cpu time      0.0552: real time      0.0552
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1739: real time      0.1740
    MIXING:  cpu time      0.1820: real time      0.1820
    --------------------------------------------
      LOOP:  cpu time      0.6399: real time      0.6401

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4791694E-04  (-0.3720863E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3277906 magnetization 

 Broyden mixing:
  rms(total) = 0.65441E-02    rms(broyden)= 0.65431E-02
  rms(prec ) = 0.13012E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7974
  2.9564  1.0545  1.0545  2.2058  1.7160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -381.08102444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99250450
  PAW double counting   =       612.35712013     -613.98127013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.39682207
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33166947 eV

  energy without entropy =      -19.33166947  energy(sigma->0) =      -19.33166947


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




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


    POTLOK:  cpu time      0.0940: real time      0.0940
    SETDIJ:  cpu time      0.1345: real time      0.1346
     EDDAV:  cpu time      0.0332: real time      0.0332
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1810: real time      0.1810
    MIXING:  cpu time      0.1814: real time      0.1814
    --------------------------------------------
      LOOP:  cpu time      0.6241: real time      0.6242

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6015768E-02  (-0.2863102E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3269800 magnetization 

 Broyden mixing:
  rms(total) = 0.72737E-02    rms(broyden)= 0.72723E-02
  rms(prec ) = 0.10720E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0957
  4.2271  2.9722  2.3634  1.1033  0.9542  0.9542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -381.64452211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01349482
  PAW double counting   =       619.62894557     -621.25706719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85635886
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33768523 eV

  energy without entropy =      -19.33768523  energy(sigma->0) =      -19.33768523


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




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


    POTLOK:  cpu time      0.0944: real time      0.0944
    SETDIJ:  cpu time      0.1344: real time      0.1344
     EDDAV:  cpu time      0.0331: real time      0.0331
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1827: real time      0.1827
    MIXING:  cpu time      0.1846: real time      0.1846
    --------------------------------------------
      LOOP:  cpu time      0.6292: real time      0.6294

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2595966E-02  (-0.7582403E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3273082 magnetization 

 Broyden mixing:
  rms(total) = 0.23564E-02    rms(broyden)= 0.23562E-02
  rms(prec ) = 0.43637E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1824
  4.8966  3.2286  2.4890  1.5202  1.1442  0.9990  0.9990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -381.68326035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00159919
  PAW double counting   =       614.91617330     -616.54142915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81118673
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34028120 eV

  energy without entropy =      -19.34028120  energy(sigma->0) =      -19.34028120


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




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


    POTLOK:  cpu time      0.1106: real time      0.1107
    SETDIJ:  cpu time      0.1351: real time      0.1351
     EDDAV:  cpu time      0.0548: real time      0.0548
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1688: real time      0.1688
    MIXING:  cpu time      0.1862: real time      0.1862
    --------------------------------------------
      LOOP:  cpu time      0.6556: real time      0.6557

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2858917E-02  (-0.6265091E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3273716 magnetization 

 Broyden mixing:
  rms(total) = 0.27863E-02    rms(broyden)= 0.27859E-02
  rms(prec ) = 0.34928E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4615
  6.3844  3.9087  2.9171  2.3683  1.1782  1.0277  1.0277  0.8796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -381.67505294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99704169
  PAW double counting   =       615.75016095     -617.37501726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81809508
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34314012 eV

  energy without entropy =      -19.34314012  energy(sigma->0) =      -19.34314012


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




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


    POTLOK:  cpu time      0.0979: real time      0.0980
    SETDIJ:  cpu time      0.1347: real time      0.1347
     EDDAV:  cpu time      0.0437: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2151: real time      0.2151
    MIXING:  cpu time      0.1864: real time      0.1865
    --------------------------------------------
      LOOP:  cpu time      0.6780: real time      0.6781

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1289444E-02  (-0.3353700E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272546 magnetization 

 Broyden mixing:
  rms(total) = 0.10504E-02    rms(broyden)= 0.10501E-02
  rms(prec ) = 0.15430E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4234
  6.7901  4.1329  2.4318  2.4318  2.0116  1.1248  0.9693  0.9693  0.9491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -381.67245377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99366467
  PAW double counting   =       614.20409835     -615.82863189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81892946
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34442956 eV

  energy without entropy =      -19.34442956  energy(sigma->0) =      -19.34442956


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




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


    POTLOK:  cpu time      0.0941: real time      0.0942
    SETDIJ:  cpu time      0.1345: real time      0.1345
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1706: real time      0.1706
    MIXING:  cpu time      0.1889: real time      0.1890
    --------------------------------------------
      LOOP:  cpu time      0.6318: real time      0.6319

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2983041E-03  (-0.3261300E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3273360 magnetization 

 Broyden mixing:
  rms(total) = 0.48847E-03    rms(broyden)= 0.48841E-03
  rms(prec ) = 0.83600E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5460
  7.7988  4.6088  3.0482  2.5521  2.3107  1.2096  1.0297  1.0297  0.9364  0.9364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -381.61985612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99058191
  PAW double counting   =       614.23171329     -615.85610256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86888693
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34472786 eV

  energy without entropy =      -19.34472786  energy(sigma->0) =      -19.34472786


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




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


    POTLOK:  cpu time      0.0945: real time      0.0946
    SETDIJ:  cpu time      0.1348: real time      0.1348
     EDDAV:  cpu time      0.0332: real time      0.0332
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1747: real time      0.1747
    MIXING:  cpu time      0.1910: real time      0.1911
    --------------------------------------------
      LOOP:  cpu time      0.6283: real time      0.6285

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1198286E-03  (-0.1205631E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3273488 magnetization 

 Broyden mixing:
  rms(total) = 0.47287E-03    rms(broyden)= 0.47284E-03
  rms(prec ) = 0.64275E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6046
  8.0480  5.1598  3.6620  2.6687  2.4061  1.6955  1.1328  1.0266  0.9775  0.9775
  0.8957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -381.63253491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99111987
  PAW double counting   =       614.16009781     -615.78443110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85692190
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34484769 eV

  energy without entropy =      -19.34484769  energy(sigma->0) =      -19.34484769


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




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


    POTLOK:  cpu time      0.0946: real time      0.0946
    SETDIJ:  cpu time      0.1345: real time      0.1345
     EDDAV:  cpu time      0.0332: real time      0.0332
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1659: real time      0.1659
    MIXING:  cpu time      0.1967: real time      0.1967
    --------------------------------------------
      LOOP:  cpu time      0.6248: real time      0.6250

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6261348E-04  (-0.6575647E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272990 magnetization 

 Broyden mixing:
  rms(total) = 0.14150E-03    rms(broyden)= 0.14130E-03
  rms(prec ) = 0.20561E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7192
  8.8316  5.6553  4.0046  3.1174  2.4955  2.3243  1.2799  1.1178  0.9752  0.9752
  0.9772  0.8758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -381.64918154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99192035
  PAW double counting   =       614.32653083     -615.95101922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84098326
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34491031 eV

  energy without entropy =      -19.34491031  energy(sigma->0) =      -19.34491031


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




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


    POTLOK:  cpu time      0.0943: real time      0.0943
    SETDIJ:  cpu time      0.1346: real time      0.1346
     EDDAV:  cpu time      0.0331: real time      0.0331
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1656: real time      0.1656
    MIXING:  cpu time      0.1980: real time      0.1980
    --------------------------------------------
      LOOP:  cpu time      0.6256: real time      0.6257

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3155104E-04  (-0.1169591E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3272990 magnetization 

 Broyden mixing:
  rms(total) = 0.12896E-03    rms(broyden)= 0.12894E-03
  rms(prec ) = 0.15098E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7352
  9.3595  6.0517  4.3087  3.1660  2.5392  2.3795  1.7685  1.1265  0.9952  0.9952
  1.0321  0.9040  0.9315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -381.64914451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99183749
  PAW double counting   =       614.38868604     -616.01316820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84097522
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34494186 eV

  energy without entropy =      -19.34494186  energy(sigma->0) =      -19.34494186


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




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


    POTLOK:  cpu time      0.0942: real time      0.0943
    SETDIJ:  cpu time      0.1346: real time      0.1346
     EDDAV:  cpu time      0.0330: real time      0.0330
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1651: real time      0.1652
    MIXING:  cpu time      0.1976: real time      0.1976
    --------------------------------------------
      LOOP:  cpu time      0.6246: real time      0.6247

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5819069E-05  (-0.1428006E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3273033 magnetization 

 Broyden mixing:
  rms(total) = 0.33994E-04    rms(broyden)= 0.33993E-04
  rms(prec ) = 0.49426E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7741
  9.6583  6.4276  4.5504  3.4088  2.8383  2.4210  2.2694  1.3074  1.1342  0.9916
  0.9916  0.9727  0.9727  0.8930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -381.64798498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99177299
  PAW double counting   =       614.32815369     -615.95260971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84210221
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34494768 eV

  energy without entropy =      -19.34494768  energy(sigma->0) =      -19.34494768


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




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


    POTLOK:  cpu time      0.0964: real time      0.0965
    SETDIJ:  cpu time      0.1349: real time      0.1349
     EDDAV:  cpu time      0.0329: real time      0.0329
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1855: real time      0.1856
    MIXING:  cpu time      0.2004: real time      0.2004
    --------------------------------------------
      LOOP:  cpu time      0.6502: real time      0.6503

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3251778E-05  (-0.9536507E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3273065 magnetization 

 Broyden mixing:
  rms(total) = 0.27517E-04    rms(broyden)= 0.27511E-04
  rms(prec ) = 0.33040E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7941
  9.7884  6.6322  4.6219  3.8071  2.7157  2.7157  2.3859  2.1478  1.1404  1.1404
  0.9900  0.9900  0.9734  0.9734  0.8890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -381.64686840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99172204
  PAW double counting   =       614.30332951     -615.92777668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84317994
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34495093 eV

  energy without entropy =      -19.34495093  energy(sigma->0) =      -19.34495093


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




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


    POTLOK:  cpu time      0.0943: real time      0.0944
    SETDIJ:  cpu time      0.1352: real time      0.1352
     EDDAV:  cpu time      0.0332: real time      0.0332
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1649: real time      0.1650
    MIXING:  cpu time      0.2133: real time      0.2133
    --------------------------------------------
      LOOP:  cpu time      0.6410: real time      0.6412

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1127320E-05  (-0.2415343E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3273048 magnetization 

 Broyden mixing:
  rms(total) = 0.82015E-05    rms(broyden)= 0.82002E-05
  rms(prec ) = 0.11586E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8042
  9.8837  6.7412  5.0632  3.9836  3.3610  2.5662  2.4918  2.2645  1.4809  1.1436
  1.0697  0.9861  0.9861  0.8879  0.9958  0.9624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -381.64675935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99171933
  PAW double counting   =       614.31787976     -615.94233549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84327883
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34495206 eV

  energy without entropy =      -19.34495206  energy(sigma->0) =      -19.34495206


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




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


    POTLOK:  cpu time      0.1239: real time      0.1240
    SETDIJ:  cpu time      0.1352: real time      0.1353
     EDDAV:  cpu time      0.0333: real time      0.0333
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2925: real time      0.2927

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3416482E-06  (-0.5371366E-09)
 number of electron       8.0000002 magnetization 
 augmentation part        0.3273048 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.64457486
  -Hartree energ DENC   =      -381.64672808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99171832
  PAW double counting   =       614.31850598     -615.94295908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84331208
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34495240 eV

  energy without entropy =      -19.34495240  energy(sigma->0) =      -19.34495240


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2633       2 -43.2681       3 -43.2681       4 -72.5350
 
 
 
 E-fermi :  -5.0228     XC(G=0):  -0.4028     alpha+bet : -0.0982

 val. band max:       -5.3173538624   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6693947319   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6479591305
 Fermi energy:        -5.0227522153

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6673      2.00000
      2     -11.7211      2.00000
      3     -11.7159      2.00000
      4      -5.3174      2.00000
      5      -0.6694      0.00000
      6       0.4125      0.00000
      7       0.6173      0.00000
      8       0.6208      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
 -2.361  -4.073   0.014   0.000   0.000
 -4.073  -6.942   0.028   0.000   0.000
  0.014   0.028  -0.301   0.000   0.000
  0.000   0.000   0.000  -0.330   0.000
  0.000   0.000   0.000   0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.647  -0.683  -0.618  -0.007  -0.000
 -0.683   0.150   0.115   0.001   0.000
 -0.618   0.115   0.105   0.001   0.000
 -0.007   0.001   0.001   0.035  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2890: real time      0.2890
    FORLOC:  cpu time      0.0278: real time      0.0278
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1794: real time      0.1794
    FORCOR:  cpu time      0.1179: real time      0.1179
    FORHAR:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.2098: real time      0.2098
    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     0.13360     0.13360     0.13360
  Ewald      84.12905    84.01289   -36.49739     0.00007    -0.00761     0.00003
  Hartree   134.93509   134.91867   111.79301     0.00000    -0.00134     0.00001
  E(xc)     -30.83564   -30.83610   -31.29626     0.00000    -0.00003     0.00000
  Local    -282.89375  -282.79576  -173.07447    -0.00004     0.00668    -0.00002
  n-local   -23.19871   -23.19669   -25.46913    -0.00000    -0.00013     0.00000
  augment     1.18273     1.18305     2.11663    -0.00000     0.00004    -0.00000
  Kinetic   116.52534   116.54557   152.25247    -0.00000     0.00214    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02230    -0.03478    -0.04154     0.00002    -0.00026    -0.00000
  in kB      -0.02067    -0.03225    -0.03851     0.00002    -0.00024    -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 :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.170E-04 -.719E+02 -.727E+00   0.185E-04 0.795E+02 0.822E+00   -.225E-05 -.760E+01 -.738E-01   -.924E-07 0.186E-04 -.921E-06
   -.623E+02 0.359E+02 -.734E+00   0.689E+02 -.397E+02 0.831E+00   -.659E+01 0.380E+01 -.746E-01   0.166E-04 -.891E-05 -.113E-05
   0.623E+02 0.359E+02 -.734E+00   -.689E+02 -.397E+02 0.831E+00   0.659E+01 0.380E+01 -.746E-01   -.166E-04 -.883E-05 -.109E-05
   -.805E-04 -.273E-02 0.140E+01   0.125E-03 0.147E-01 -.248E+01   0.749E-05 0.805E-02 0.101E+01   -.943E-06 0.982E-05 -.175E-04
 -----------------------------------------------------------------------------------------------
   -.290E-04 -.113E-01 -.792E+00   0.182E-13 -.127E-13 0.000E+00   0.300E-04 0.109E-01 0.792E+00   -.110E-05 0.106E-04 -.206E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76820      5.99285        -0.000001     -0.001484      0.021734
      6.86881      5.26362      5.99294         0.011416     -0.009298      0.021985
      5.13119      5.26363      5.99294        -0.011466     -0.009326      0.021986
      6.00000      5.76482      5.98127         0.000051      0.020107     -0.065704
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000440      0.000368


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34495240 eV

  energy  without entropy=      -19.34495240  energy(sigma->0) =      -19.34495240
 


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


    POTLOK:  cpu time      0.2559: real time      0.2559


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


     LOOP+:  cpu time     12.9788: real time     12.9841
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   716259. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       4865. kBytes
   fftplans                                :     243296. kBytes
   grid                                    :     434847. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       3245. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       19.159
                            User time (sec):       17.471
                          System time (sec):        1.688
                         Elapsed time (sec):       19.293
  
                   Maximum memory used (kb):     2183888.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       777507
                          Major page faults:            0
                 Voluntary context switches:         3281
