 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) gamma-only                    
 executed on              LinuxNV date 2026.11.13  05:22:20
 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  0.499-   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)
     0.499999992  0.564015045  0.499163671
     0.572397994  0.438634901  0.499171035
     0.427602044  0.438634911  0.499170991
     0.499999970  0.480404226  0.499160970

  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  0.56401505  0.49916367
   0.57239799  0.43863490  0.49917104
   0.42760204  0.43863491  0.49917099
   0.49999997  0.48040423  0.49916097
 
 position of ions in cartesian coordinates  (Angst):
   5.99999991  6.76818054  5.98996405
   6.86877593  5.26361881  5.99005242
   5.13122452  5.26361893  5.99005189
   5.99999964  5.76485072  5.98993164
 


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


 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      0.0001
 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          6119 (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      0.0025: real time      0.0025


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




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


    POTLOK:  cpu time      0.1734: real time      0.1759
    SETDIJ:  cpu time      0.1324: real time      0.1331
     EDDAV:  cpu time      0.2826: real time      0.2878
       DOS:  cpu time      0.0003: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.5887: real time      0.5974

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6938741E+02  (-0.1937542E+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  =       131.66507726
  -Hartree energ DENC   =      -340.45735463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.60296478
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -49.33890504
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        69.38741260 eV

  energy without entropy =       69.38741260  energy(sigma->0) =       69.38741260


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




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


     EDDAV:  cpu time      0.0438: real time      0.0439
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0438: real time      0.0440

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4449204E+02  (-0.4449204E+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  =       131.66507726
  -Hartree energ DENC   =      -340.45735463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.60296478
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.83094729
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        24.89537035 eV

  energy without entropy =       24.89537035  energy(sigma->0) =       24.89537035


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




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


     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0432: real time      0.0432

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4322989E+02  (-0.4322989E+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  =       131.66507726
  -Hartree energ DENC   =      -340.45735463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.60296478
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -137.06083235
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.33451471 eV

  energy without entropy =      -18.33451471  energy(sigma->0) =      -18.33451471


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




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


     EDDAV:  cpu time      0.0328: real time      0.0329
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0329: real time      0.0329

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4291687E+01  (-0.4291687E+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  =       131.66507726
  -Hartree energ DENC   =      -340.45735463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.60296478
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -141.35251982
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.62620217 eV

  energy without entropy =      -22.62620217  energy(sigma->0) =      -22.62620217


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




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


     EDDAV:  cpu time      0.0546: real time      0.0546
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2620: real time      0.2621
    MIXING:  cpu time      0.1684: real time      0.1685
    --------------------------------------------
      LOOP:  cpu time      0.4851: real time      0.4853

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9261981E-01  (-0.9261981E-01)
 number of electron       8.0000004 magnetization 
 augmentation part        0.4311826 magnetization 

 Broyden mixing:
  rms(total) = 0.94922E+00    rms(broyden)= 0.94869E+00
  rms(prec ) = 0.12119E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -340.45735463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.60296478
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -141.44513962
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.71882198 eV

  energy without entropy =      -22.71882198  energy(sigma->0) =      -22.71882198


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




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


    POTLOK:  cpu time      0.0942: real time      0.0942
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1659: real time      0.1659
    MIXING:  cpu time      0.1674: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      0.6026: real time      0.6027

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3058333E+01  (-0.1303949E+01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3421519 magnetization 

 Broyden mixing:
  rms(total) = 0.42914E+00    rms(broyden)= 0.42905E+00
  rms(prec ) = 0.48376E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9775
  0.9775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -365.88152586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.05267716
  PAW double counting   =       355.49875655     -356.99699599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -114.13172570
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.66048890 eV

  energy without entropy =      -19.66048890  energy(sigma->0) =      -19.66048890


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




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


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0331: real time      0.0332
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1686: real time      0.1686
    MIXING:  cpu time      0.1689: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time      0.5954: real time      0.5957

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2077773E+00  (-0.2767293E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3310003 magnetization 

 Broyden mixing:
  rms(total) = 0.26197E+00    rms(broyden)= 0.26196E+00
  rms(prec ) = 0.29353E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6966
  1.1253  2.2680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -372.35708501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.45692279
  PAW double counting   =       466.39441875     -467.96334507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -107.78194805
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.45271165 eV

  energy without entropy =      -19.45271165  energy(sigma->0) =      -19.45271165


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




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


    POTLOK:  cpu time      0.0938: real time      0.0939
    SETDIJ:  cpu time      0.1311: real time      0.1312
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1629: real time      0.1629
    MIXING:  cpu time      0.1698: real time      0.1698
    --------------------------------------------
      LOOP:  cpu time      0.6013: real time      0.6013

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1200674E+00  (-0.1192726E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3288592 magnetization 

 Broyden mixing:
  rms(total) = 0.24669E-01    rms(broyden)= 0.24650E-01
  rms(prec ) = 0.43897E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5578
  2.2490  1.0982  1.3260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -378.76905713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.90364456
  PAW double counting   =       627.15808306     -628.78558927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.63805044
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33264427 eV

  energy without entropy =      -19.33264427  energy(sigma->0) =      -19.33264427


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




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


    POTLOK:  cpu time      0.0937: real time      0.0938
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1663: real time      0.1664
    MIXING:  cpu time      0.1708: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      0.6048: real time      0.6051

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1344620E-02  (-0.5299964E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3275276 magnetization 

 Broyden mixing:
  rms(total) = 0.16019E-01    rms(broyden)= 0.16012E-01
  rms(prec ) = 0.28993E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9333
  0.9832  1.0633  2.4957  3.1910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -379.99086563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95789790
  PAW double counting   =       624.17476293     -625.80379064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.46762914
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33129965 eV

  energy without entropy =      -19.33129965  energy(sigma->0) =      -19.33129965


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




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


    POTLOK:  cpu time      0.0973: real time      0.0974
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0550: real time      0.0552
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1714: real time      0.1715
    MIXING:  cpu time      0.1726: real time      0.1726
    --------------------------------------------
      LOOP:  cpu time      0.6273: real time      0.6277

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2812511E-04  (-0.3830752E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3278562 magnetization 

 Broyden mixing:
  rms(total) = 0.67002E-02    rms(broyden)= 0.66992E-02
  rms(prec ) = 0.13085E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7760
  2.9705  2.2845  1.0576  1.0576  1.5100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -381.09658396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99320496
  PAW double counting   =       612.29883249     -613.92312052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.40192943
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33127152 eV

  energy without entropy =      -19.33127152  energy(sigma->0) =      -19.33127152


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




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


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.0331: real time      0.0331
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1617: real time      0.1617
    MIXING:  cpu time      0.1734: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      0.5926: real time      0.5927

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5709190E-02  (-0.2518607E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3270787 magnetization 

 Broyden mixing:
  rms(total) = 0.68890E-02    rms(broyden)= 0.68877E-02
  rms(prec ) = 0.10614E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0968
  4.2338  2.9736  2.3589  1.1028  0.9557  0.9557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -381.62113180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01316968
  PAW double counting   =       619.47320764     -621.10133914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.89921203
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33698071 eV

  energy without entropy =      -19.33698071  energy(sigma->0) =      -19.33698071


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




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


    POTLOK:  cpu time      0.1095: real time      0.1095
    SETDIJ:  cpu time      0.1307: real time      0.1308
     EDDAV:  cpu time      0.0328: real time      0.0328
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1730: real time      0.1731
    MIXING:  cpu time      0.1754: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time      0.6215: real time      0.6217

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2926105E-02  (-0.8674055E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273860 magnetization 

 Broyden mixing:
  rms(total) = 0.23360E-02    rms(broyden)= 0.23358E-02
  rms(prec ) = 0.43344E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1705
  4.8945  3.1983  2.4867  1.4671  1.1505  0.9982  0.9982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -381.69730109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00229793
  PAW double counting   =       615.09488248     -616.72030830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81780278
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33990682 eV

  energy without entropy =      -19.33990682  energy(sigma->0) =      -19.33990682


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




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


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0544: real time      0.0545
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1790: real time      0.1790
    MIXING:  cpu time      0.1931: real time      0.1931
    --------------------------------------------
      LOOP:  cpu time      0.6514: real time      0.6516

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2743807E-02  (-0.5812251E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3274016 magnetization 

 Broyden mixing:
  rms(total) = 0.26578E-02    rms(broyden)= 0.26573E-02
  rms(prec ) = 0.34144E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4901
  6.5702  3.9849  2.9089  2.3710  1.1636  1.0240  1.0240  0.8739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -381.70268919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99867568
  PAW double counting   =       615.90374108     -617.52888304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81182010
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34265063 eV

  energy without entropy =      -19.34265063  energy(sigma->0) =      -19.34265063


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




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


    POTLOK:  cpu time      0.0950: real time      0.0951
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1653: real time      0.1653
    MIXING:  cpu time      0.1786: real time      0.1786
    --------------------------------------------
      LOOP:  cpu time      0.6135: real time      0.6137

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1398877E-02  (-0.3584645E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273390 magnetization 

 Broyden mixing:
  rms(total) = 0.95324E-03    rms(broyden)= 0.95310E-03
  rms(prec ) = 0.14343E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3890
  6.7409  4.1110  2.6224  2.4217  1.6224  1.1010  1.0226  0.9295  0.9295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -381.68485410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99432037
  PAW double counting   =       614.33658450     -615.96126544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82715978
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34404950 eV

  energy without entropy =      -19.34404950  energy(sigma->0) =      -19.34404950


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




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


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.1314: real time      0.1314
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1682: real time      0.1683
    MIXING:  cpu time      0.1816: real time      0.1817
    --------------------------------------------
      LOOP:  cpu time      0.6182: real time      0.6184

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2660455E-03  (-0.1541584E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273615 magnetization 

 Broyden mixing:
  rms(total) = 0.54731E-03    rms(broyden)= 0.54728E-03
  rms(prec ) = 0.86209E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5588
  7.7534  4.6593  2.9086  2.9086  2.3629  1.1671  1.0254  1.0254  0.8886  0.8886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -381.64743716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99202408
  PAW double counting   =       614.31411332     -615.93874372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86259701
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34431555 eV

  energy without entropy =      -19.34431555  energy(sigma->0) =      -19.34431555


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




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


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.1314: real time      0.1314
     EDDAV:  cpu time      0.0329: real time      0.0329
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1617: real time      0.1618
    MIXING:  cpu time      0.1838: real time      0.1839
    --------------------------------------------
      LOOP:  cpu time      0.6035: real time      0.6036

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1539921E-03  (-0.2148147E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3274198 magnetization 

 Broyden mixing:
  rms(total) = 0.54737E-03    rms(broyden)= 0.54729E-03
  rms(prec ) = 0.73429E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5951
  8.0644  5.1411  3.6536  2.6000  2.4145  1.7073  1.1357  0.9999  0.9788  0.9788
  0.8720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -381.64529164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99179591
  PAW double counting   =       614.33500916     -615.95953119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86477672
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34446954 eV

  energy without entropy =      -19.34446954  energy(sigma->0) =      -19.34446954


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




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


    POTLOK:  cpu time      0.1280: real time      0.1281
    SETDIJ:  cpu time      0.1308: real time      0.1309
     EDDAV:  cpu time      0.0329: real time      0.0329
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1618: real time      0.1618
    MIXING:  cpu time      0.1853: real time      0.1853
    --------------------------------------------
      LOOP:  cpu time      0.6388: real time      0.6390

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5727044E-04  (-0.1023176E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273505 magnetization 

 Broyden mixing:
  rms(total) = 0.16758E-03    rms(broyden)= 0.16739E-03
  rms(prec ) = 0.24600E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7084
  8.7573  5.6806  3.9703  3.0957  2.4719  2.3248  1.2693  1.1331  0.9868  0.9868
  0.9642  0.8597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -381.66939449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99296517
  PAW double counting   =       614.42835393     -616.05304504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84173132
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34452681 eV

  energy without entropy =      -19.34452681  energy(sigma->0) =      -19.34452681


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




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


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0328: real time      0.0328
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1682: real time      0.1682
    MIXING:  cpu time      0.1870: real time      0.1871
    --------------------------------------------
      LOOP:  cpu time      0.6124: real time      0.6125

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3238767E-04  (-0.1435427E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273659 magnetization 

 Broyden mixing:
  rms(total) = 0.10491E-03    rms(broyden)= 0.10491E-03
  rms(prec ) = 0.12065E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7564
  9.4396  6.1217  4.3614  3.2418  2.5706  2.3894  1.7425  1.1127  1.0574  0.9937
  0.9937  0.8687  0.9400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -381.66392533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99260586
  PAW double counting   =       614.50259262     -616.12724363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84691366
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34455920 eV

  energy without entropy =      -19.34455920  energy(sigma->0) =      -19.34455920


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




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


    POTLOK:  cpu time      0.1292: real time      0.1293
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.0434: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1632: real time      0.1632
    MIXING:  cpu time      0.1908: real time      0.1908
    --------------------------------------------
      LOOP:  cpu time      0.6572: real time      0.6573

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6078229E-05  (-0.1663043E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273638 magnetization 

 Broyden mixing:
  rms(total) = 0.46666E-04    rms(broyden)= 0.46665E-04
  rms(prec ) = 0.61400E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7869
  9.6480  6.4631  4.5960  3.3940  2.9447  2.4447  2.2979  1.3095  1.1278  0.9914
  0.9914  0.9718  0.9718  0.8641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -381.66506434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99266276
  PAW double counting   =       614.46146310     -616.08611164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84584010
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34456528 eV

  energy without entropy =      -19.34456528  energy(sigma->0) =      -19.34456528


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




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


    POTLOK:  cpu time      0.1277: real time      0.1278
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.0330: real time      0.0330
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1762: real time      0.1763
    MIXING:  cpu time      0.1935: real time      0.1935
    --------------------------------------------
      LOOP:  cpu time      0.6616: real time      0.6618

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3720452E-05  (-0.1146871E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273665 magnetization 

 Broyden mixing:
  rms(total) = 0.38249E-04    rms(broyden)= 0.38247E-04
  rms(prec ) = 0.41049E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8268
  9.8429  6.6686  4.6647  4.0280  2.7945  2.7945  2.4367  2.1488  1.1208  1.1208
  0.9938  0.9938  0.9789  0.9536  0.8624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -381.66414096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99262034
  PAW double counting   =       614.42439074     -616.04902706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84673700
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34456900 eV

  energy without entropy =      -19.34456900  energy(sigma->0) =      -19.34456900


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




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


    POTLOK:  cpu time      0.1293: real time      0.1294
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.0329: real time      0.0329
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2929: real time      0.2929

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9831258E-06  (-0.2610532E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273665 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.66507726
  -Hartree energ DENC   =      -381.66320564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99257733
  PAW double counting   =       614.45169551     -616.07633548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84762664
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34456998 eV

  energy without entropy =      -19.34456998  energy(sigma->0) =      -19.34456998


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2645       2 -43.2688       3 -43.2688       4 -72.5348
 
 
 
 E-fermi :  -5.0230     XC(G=0):  -0.4043     alpha+bet : -0.0982

 val. band max:       -5.3168651695   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6696888731   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6471762964
 Fermi energy:        -5.0229602085

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6677      2.00000
      2     -11.7219      2.00000
      3     -11.7174      2.00000
      4      -5.3169      2.00000
      5      -0.6697      0.00000
      6       0.4120      0.00000
      7       0.6171      0.00000
      8       0.6207      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  -0.000  -0.000
 -0.683   0.150   0.115   0.000   0.000
 -0.618   0.115   0.105   0.000   0.000
 -0.000   0.000   0.000   0.035  -0.000
 -0.000   0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2738: real time      0.2744
    FORLOC:  cpu time      0.0277: real time      0.0277
    FORNL :  cpu time      0.0197: real time      0.0196
    STRESS:  cpu time      0.1713: real time      0.1713
    FORCOR:  cpu time      0.1172: real time      0.1172
    FORHAR:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.2117: real time      0.2117
    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      84.14649    84.04498   -36.52642     0.00007    -0.00699     0.00004
  Hartree   134.94226   134.92825   111.79387     0.00000    -0.00133     0.00001
  E(xc)     -30.83653   -30.83691   -31.29727     0.00000    -0.00003     0.00000
  Local    -282.91216  -282.82728  -173.05603    -0.00004     0.00633    -0.00003
  n-local   -23.20232   -23.20051   -25.47247    -0.00000    -0.00013     0.00000
  augment     1.18275     1.18304     2.11717    -0.00000     0.00004    -0.00000
  Kinetic   116.52918   116.54644   152.26562    -0.00000     0.00209    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01672    -0.02838    -0.04194     0.00002    -0.00001     0.00000
  in kB      -0.01550    -0.02632    -0.03889     0.00002    -0.00001     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
 -----------------------------------------------------------------------------------------------
   -.209E-04 -.719E+02 -.152E-02   0.190E-04 0.795E+02 0.183E-02   -.309E-05 -.760E+01 -.978E-04   0.229E-05 0.112E-03 -.256E-05
   -.623E+02 0.359E+02 -.785E-02   0.689E+02 -.398E+02 0.884E-02   -.659E+01 0.380E+01 -.784E-03   0.975E-04 -.566E-04 -.251E-05
   0.623E+02 0.359E+02 -.782E-02   -.689E+02 -.398E+02 0.880E-02   0.659E+01 0.380E+01 -.780E-03   -.964E-04 -.586E-04 -.255E-05
   -.801E-04 -.491E-02 0.110E-01   0.968E-04 0.162E-01 -.195E-01   -.164E-05 0.674E-02 0.823E-02   0.212E-04 -.157E-04 -.304E-04
 -----------------------------------------------------------------------------------------------
   -.509E-04 -.993E-02 -.616E-02   0.137E-13 0.833E-14 0.347E-17   0.159E-04 0.954E-02 0.657E-02   0.246E-04 -.186E-04 -.381E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76818      5.98996        -0.000000      0.003153      0.000119
      6.86878      5.26362      5.99005         0.014429     -0.010641      0.000107
      5.13122      5.26362      5.99005        -0.014467     -0.010663      0.000107
      6.00000      5.76485      5.98993         0.000039      0.018152     -0.000333
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010     -0.000415      0.000366


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34456998 eV

  energy  without entropy=      -19.34456998  energy(sigma->0) =      -19.34456998
 


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


    POTLOK:  cpu time      0.3230: real time      0.3231


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


     LOOP+:  cpu time     12.1478: real time     12.1649
    4ORBIT:  cpu time      0.0001: real time      0.0016

 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):       18.198
                            User time (sec):       16.428
                          System time (sec):        1.771
                         Elapsed time (sec):       18.438
  
                   Maximum memory used (kb):     2233652.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       854754
                          Major page faults:          189
                 Voluntary context switches:         2273
