 vasp.6.4.2 20Jul23 (build Jan 25 2024 10:51:06) gamma-only                     
  
 executed on             LinuxIFC date 2025.05.23  15:45:14
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   32 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   32 groups


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


 INCAR:
   SYSTEM = O
   ENCUT = 400
   EDIFF = 1E-05
   ALGO = F
   NELM = 100
   LWAVE = F
   LCHARG = F
   LORBIT = 11
   NWRITE = 2
   ISMEAR = 0
   SIGMA = 0.1

 POTCAR:    PAW_PBE O 08Apr2002                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 2 up to number-of-cores-per-socket                            |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing! More info at https://www.vasp.at/wiki/index.php/NCORE      |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE O 08Apr2002                   :
 energy of atom  1       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
 
 
 POSCAR: O atom
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.500-
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.0000000000
 B/A-ratio  =     1.1428571429
 C/A-ratio  =     1.2857142857
  
  Lattice vectors:
  
 A1 = (   7.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   8.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   9.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry D_2h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry D_2h.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :     504.0000

  direct lattice vectors                    reciprocal lattice vectors
     7.000000000  0.000000000  0.000000000     0.142857143  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  9.000000000     0.000000000  0.000000000  0.111111111

  length of vectors
     7.000000000  8.000000000  9.000000000     0.142857143  0.125000000  0.111111111

  position of ions in fractional coordinates (direct lattice)
     0.500000000  0.500000000  0.500000000

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

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

 
 
 KPOINTS: K-POINTS Generated By Q-Robot           

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)
     0.142857143  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.125000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.111111111     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.142857143  0.125000000  0.111111111

  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=     32
   number of dos      NEDOS =    301   number of ions     NIONS =      1
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  69120
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   1979
   dimension x,y,z NGX =    36 NGY =   40 NGZ =   48
   dimension x,y,z NGXF=    72 NGYF=   80 NGZF=   96
   support grid    NGXF=    72 NGYF=   80 NGZF=   96
   ions per type =               1
   NGX,Y,Z   is equivalent  to a cutoff of   8.55,  8.31,  8.87 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.10, 16.62, 17.73 a.u.

 SYSTEM =  O                                       
 POSCAR =  O atom                                  

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    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  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  11.42 13.05 14.68*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   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
 Ionic relaxation
   EDIFFG = 0.1E-03   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
   ISYM   =      2    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=  -0.112E-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 =  16.00
  Ionic Valenz
   ZVAL   =   6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       6.0000    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  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   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 =  0.78E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     504.00      3401.16
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.373808  0.706394  1.901173  0.139732
  Thomas-Fermi vector in A             =   1.303701
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   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

 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
   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
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before 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           29
 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  =   0.10


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


  energy-cutoff  :      400.00
  volume of cell :      504.00
      direct lattice vectors                 reciprocal lattice vectors
     7.000000000  0.000000000  0.000000000     0.142857143  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  9.000000000     0.000000000  0.000000000  0.111111111

  length of vectors
     7.000000000  8.000000000  9.000000000     0.142857143  0.125000000  0.111111111


 
 k-points in units of 2pi/SCALE and weight: K-POINTS Generated By Q-Robot           
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: K-POINTS Generated By Q-Robot           
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   3.50000000  4.00000000  4.50000000
 


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


 use serial FFT for orbitals x direction half grid
 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    4571

 maximum and minimum number of plane-waves per node :      4571     4571

 maximum number of plane-waves:      4571
 maximum index in each direction: 
   IXMAX=   11   IYMAX=   13   IZMAX=   14
   IXMIN=    0   IYMIN=  -12   IZMIN=  -14


 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    35386. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        366. kBytes
   fftplans  :       1037. kBytes
   grid      :       3909. kBytes
   one-center:          1. kBytes
   wavefun   :         73. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 23   NGY = 27   NGZ = 29
  (NGX  = 72   NGY  = 80   NGZ  = 96)
  gives a total of  18009 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       6.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          125 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.223
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 2x 3x 3

    FEWALD:  cpu time      0.0010: real time      0.0010


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




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


    POTLOK:  cpu time      0.0137: real time      0.3318
    SETDIJ:  cpu time      0.0012: real time      0.0013
     EDDAV:  cpu time      0.0186: real time      2.2157
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.0345: real time      2.5497

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.4505294E+02  (-0.1431865E+03)
 number of electron       6.0000000 magnetization 
 augmentation part        6.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.27570329
  Ewald energy   TEWEN  =       -90.90532923
  -Hartree energ DENC   =      -282.88398996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.06853937
  PAW double counting   =       346.54947689     -348.34814756
  entropy T*S    EENTRO =        -0.00020673
  eigenvalues    EBANDS =       -37.96630500
  atomic energy  EATOM  =       432.26319604
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        45.05293711 eV

  energy without entropy =       45.05314384  energy(sigma->0) =       45.05304048


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




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


     EDDAV:  cpu time      0.0613: real time      0.1580
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0615: real time      0.1582

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.4501252E+02  (-0.4493827E+02)
 number of electron       6.0000000 magnetization 
 augmentation part        6.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.27570329
  Ewald energy   TEWEN  =       -90.90532923
  -Hartree energ DENC   =      -282.88398996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.06853937
  PAW double counting   =       346.54947689     -348.34814756
  entropy T*S    EENTRO =        -0.13410865
  eigenvalues    EBANDS =       -82.84492387
  atomic energy  EATOM  =       432.26319604
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         0.04041632 eV

  energy without entropy =        0.17452497  energy(sigma->0) =        0.10747064


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




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


     EDDAV:  cpu time      0.0748: real time      0.0773
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0749: real time      0.0774

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.1960713E+00  (-0.1762540E+00)
 number of electron       6.0000000 magnetization 
 augmentation part        6.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.27570329
  Ewald energy   TEWEN  =       -90.90532923
  -Hartree energ DENC   =      -282.88398996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.06853937
  PAW double counting   =       346.54947689     -348.34814756
  entropy T*S    EENTRO =        -0.15426088
  eigenvalues    EBANDS =       -83.02084297
  atomic energy  EATOM  =       432.26319604
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.15565501 eV

  energy without entropy =       -0.00139413  energy(sigma->0) =       -0.07852457


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




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


     EDDAV:  cpu time      0.0364: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0365: real time      0.0369

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.3694502E-03  (-0.3693775E-03)
 number of electron       6.0000000 magnetization 
 augmentation part        6.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.27570329
  Ewald energy   TEWEN  =       -90.90532923
  -Hartree energ DENC   =      -282.88398996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.06853937
  PAW double counting   =       346.54947689     -348.34814756
  entropy T*S    EENTRO =        -0.15426144
  eigenvalues    EBANDS =       -83.02121185
  atomic energy  EATOM  =       432.26319604
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.15602446 eV

  energy without entropy =       -0.00176301  energy(sigma->0) =       -0.07889374


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




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


     EDDAV:  cpu time      0.0362: real time      0.0379
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0088: real time      0.0189
    MIXING:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.0463: real time      0.0581

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.1115417E-05  (-0.1115069E-05)
 number of electron       6.0000012 magnetization 
 augmentation part        0.5055330 magnetization 

 Broyden mixing:
  rms(total) = 0.31256E-01    rms(broyden)= 0.31087E-01
  rms(prec ) = 0.33746E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.27570329
  Ewald energy   TEWEN  =       -90.90532923
  -Hartree energ DENC   =      -282.88398996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.06853937
  PAW double counting   =       346.54947689     -348.34814756
  entropy T*S    EENTRO =        -0.15426144
  eigenvalues    EBANDS =       -83.02121297
  atomic energy  EATOM  =       432.26319604
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.15602557 eV

  energy without entropy =       -0.00176413  energy(sigma->0) =       -0.07889485


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




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


    POTLOK:  cpu time      0.0173: real time      0.0179
    SETDIJ:  cpu time      0.0008: real time      0.0008
    EDDIAG:  cpu time      0.3610: real time      2.9204
  RMM-DIIS:  cpu time      0.0100: real time      0.0390
    ORTHCH:  cpu time      0.0004: real time      0.0004
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0079: real time      0.0080
    MIXING:  cpu time      0.0010: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      0.3986: real time      3.1427

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.1320930E-03  (-0.1148480E-03)
 number of electron       6.0000013 magnetization 
 augmentation part        0.5067918 magnetization 

 Broyden mixing:
  rms(total) = 0.19039E-01    rms(broyden)= 0.18911E-01
  rms(prec ) = 0.20392E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2667
  1.2667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.27570329
  Ewald energy   TEWEN  =       -90.90532923
  -Hartree energ DENC   =      -282.66052779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.05396879
  PAW double counting   =       351.27054060     -353.05031521
  entropy T*S    EENTRO =        -0.15425079
  eigenvalues    EBANDS =       -83.24914336
  atomic energy  EATOM  =       432.26319604
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.15615767 eV

  energy without entropy =       -0.00190688  energy(sigma->0) =       -0.07903227


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




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


    POTLOK:  cpu time      0.0121: real time      0.0128
    SETDIJ:  cpu time      0.0008: real time      0.0008
    EDDIAG:  cpu time      0.0041: real time      0.0041
  RMM-DIIS:  cpu time      0.0099: real time      0.0100
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0067: real time      0.0067
    MIXING:  cpu time      0.0006: real time      0.0308
    --------------------------------------------
      LOOP:  cpu time      0.0350: real time      0.0660

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.3037878E-03  (-0.2889319E-04)
 number of electron       6.0000009 magnetization 
 augmentation part        0.5072202 magnetization 

 Broyden mixing:
  rms(total) = 0.41280E-01    rms(broyden)= 0.40337E-01
  rms(prec ) = 0.45807E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0745
  1.9133  0.2357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.27570329
  Ewald energy   TEWEN  =       -90.90532923
  -Hartree energ DENC   =      -282.62438935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.05183418
  PAW double counting   =       354.82240913     -356.59151971
  entropy T*S    EENTRO =        -0.15406778
  eigenvalues    EBANDS =       -83.29429802
  atomic energy  EATOM  =       432.26319604
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.15646145 eV

  energy without entropy =       -0.00239367  energy(sigma->0) =       -0.07942756


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




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


    POTLOK:  cpu time      0.0128: real time      0.0131
    SETDIJ:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time      0.0043: real time      0.0043
  RMM-DIIS:  cpu time      0.0112: real time      0.0113
    ORTHCH:  cpu time      0.0004: real time      0.0004
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0064: real time      0.0064
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.0368: real time      0.0372

 eigenvalue-minimisations  :    66
 total energy-change (2. order) : 0.1742311E-02  (-0.1291041E-04)
 number of electron       6.0000012 magnetization 
 augmentation part        0.5073770 magnetization 

 Broyden mixing:
  rms(total) = 0.76096E-02    rms(broyden)= 0.45633E-02
  rms(prec ) = 0.51504E-02
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3718
  2.4374  1.4493  0.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.27570329
  Ewald energy   TEWEN  =       -90.90532923
  -Hartree energ DENC   =      -282.61930953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.05278166
  PAW double counting   =       356.83856630     -358.60193829
  entropy T*S    EENTRO =        -0.15426148
  eigenvalues    EBANDS =       -83.30412791
  atomic energy  EATOM  =       432.26319604
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.15471914 eV

  energy without entropy =       -0.00045767  energy(sigma->0) =       -0.07758841


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




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


    POTLOK:  cpu time      0.0251: real time      0.0263
    SETDIJ:  cpu time      0.0008: real time      0.0008
    EDDIAG:  cpu time      0.0039: real time      0.0039
  RMM-DIIS:  cpu time      0.0115: real time      0.0116
    ORTHCH:  cpu time      0.0003: real time      0.0003
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0060: real time      0.0061
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.0482: real time      0.0494

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.1600749E-02  (-0.4505066E-05)
 number of electron       6.0000012 magnetization 
 augmentation part        0.5072320 magnetization 

 Broyden mixing:
  rms(total) = 0.48079E-02    rms(broyden)= 0.47286E-02
  rms(prec ) = 0.53836E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0790
  2.4591  1.4555  0.2315  0.1699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.27570329
  Ewald energy   TEWEN  =       -90.90532923
  -Hartree energ DENC   =      -282.70717454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.05793988
  PAW double counting   =       358.67839134     -360.43814160
  entropy T*S    EENTRO =        -0.15425943
  eigenvalues    EBANDS =       -83.22664563
  atomic energy  EATOM  =       432.26319604
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.15631989 eV

  energy without entropy =       -0.00206046  energy(sigma->0) =       -0.07919018


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




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


    POTLOK:  cpu time      0.0202: real time      0.0230
    SETDIJ:  cpu time      0.0008: real time      0.0008
    EDDIAG:  cpu time      0.0038: real time      0.0038
  RMM-DIIS:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.0003: real time      0.0004
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0061: real time      0.0062
    MIXING:  cpu time      0.0005: real time      0.0264
    --------------------------------------------
      LOOP:  cpu time      0.0430: real time      0.0719

 eigenvalue-minimisations  :    66
 total energy-change (2. order) : 0.3125865E-04  (-0.3869643E-06)
 number of electron       6.0000012 magnetization 
 augmentation part        0.5072229 magnetization 

 Broyden mixing:
  rms(total) = 0.24175E-02    rms(broyden)= 0.23668E-02
  rms(prec ) = 0.26955E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0472
  2.4910  1.4152  0.8820  0.2239  0.2239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.27570329
  Ewald energy   TEWEN  =       -90.90532923
  -Hartree energ DENC   =      -282.70819421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.05800980
  PAW double counting   =       358.70632623     -360.46599768
  entropy T*S    EENTRO =        -0.15426159
  eigenvalues    EBANDS =       -83.22574128
  atomic energy  EATOM  =       432.26319604
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.15628863 eV

  energy without entropy =       -0.00202704  energy(sigma->0) =       -0.07915784


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




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


    POTLOK:  cpu time      0.0213: real time      0.0226
    SETDIJ:  cpu time      0.0008: real time      0.0008
    EDDIAG:  cpu time      0.0038: real time      0.0038
  RMM-DIIS:  cpu time      0.0116: real time      0.0117
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0059: real time      0.0059
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.0445: real time      0.0459

 eigenvalue-minimisations  :    70
 total energy-change (2. order) :-0.5556239E-04  (-0.1428470E-06)
 number of electron       6.0000012 magnetization 
 augmentation part        0.5072264 magnetization 

 Broyden mixing:
  rms(total) = 0.62454E-03    rms(broyden)= 0.45111E-03
  rms(prec ) = 0.51728E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3218
  2.5507  2.4642  1.4368  1.0377  0.2272  0.2143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.27570329
  Ewald energy   TEWEN  =       -90.90532923
  -Hartree energ DENC   =      -282.70641147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.05782765
  PAW double counting   =       358.72781103     -360.48731213
  entropy T*S    EENTRO =        -0.15426228
  eigenvalues    EBANDS =       -83.22756710
  atomic energy  EATOM  =       432.26319604
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.15634420 eV

  energy without entropy =       -0.00208191  energy(sigma->0) =       -0.07921305


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




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


    POTLOK:  cpu time      0.0435: real time      0.0449
    SETDIJ:  cpu time      0.0008: real time      0.0008
    EDDIAG:  cpu time      0.0038: real time      0.0038
  RMM-DIIS:  cpu time      0.0118: real time      0.0118
    ORTHCH:  cpu time      0.0003: real time      0.0003
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0060: real time      0.0060
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.0667: real time      0.0682

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.4130715E-04  (-0.1265648E-06)
 number of electron       6.0000012 magnetization 
 augmentation part        0.5072392 magnetization 

 Broyden mixing:
  rms(total) = 0.25938E-03    rms(broyden)= 0.17979E-03
  rms(prec ) = 0.21067E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2826
  2.6510  2.5326  1.2410  1.2410  0.8715  0.2272  0.2141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.27570329
  Ewald energy   TEWEN  =       -90.90532923
  -Hartree energ DENC   =      -282.70541333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.05767332
  PAW double counting   =       358.69364129     -360.45311636
  entropy T*S    EENTRO =        -0.15426232
  eigenvalues    EBANDS =       -83.22847821
  atomic energy  EATOM  =       432.26319604
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.15638550 eV

  energy without entropy =       -0.00212318  energy(sigma->0) =       -0.07925434


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




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


    POTLOK:  cpu time      0.0227: real time      0.0231
    SETDIJ:  cpu time      0.0008: real time      0.0008
    EDDIAG:  cpu time      0.0037: real time      0.0038
  RMM-DIIS:  cpu time      0.0104: real time      0.0105
    ORTHCH:  cpu time      0.0003: real time      0.0003
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0380: real time      0.0385

 eigenvalue-minimisations  :    63
 total energy-change (2. order) :-0.3031801E-05  (-0.2164754E-07)
 number of electron       6.0000012 magnetization 
 augmentation part        0.5072392 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.27570329
  Ewald energy   TEWEN  =       -90.90532923
  -Hartree energ DENC   =      -282.70816055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.05783084
  PAW double counting   =       358.68730764     -360.44683935
  entropy T*S    EENTRO =        -0.15426232
  eigenvalues    EBANDS =       -83.22583490
  atomic energy  EATOM  =       432.26319604
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.15638853 eV

  energy without entropy =       -0.00212622  energy(sigma->0) =       -0.07925738


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215
  (the norm of the test charge is              1.0000)
       1 -83.5307
 
 
 
 E-fermi :  -8.8605     XC(G=0):  -0.8416     alpha+bet : -0.1486

 Fermi energy:        -8.8604750794

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8311      2.00000
      2      -8.8909      1.33347
      3      -8.8909      1.33331
      4      -8.8909      1.33322
      5      -0.4944      0.00000
      6       1.3884      0.00000
      7       1.5099      0.00000
      8       1.8388      0.00000
      9       1.9911      0.00000
     10       2.5279      0.00000
     11       2.6632      0.00000
     12       3.5991      0.00000
     13       3.7988      0.00000
     14       3.8088      0.00000
     15       3.9787      0.00000
     16       4.2330      0.00000
     17       4.4930      0.00000
     18       4.5334      0.00000
     19       4.6146      0.00000
     20       4.7082      0.00000
     21       4.9969      0.00000
     22       5.0457      0.00000
     23       5.1607      0.00000
     24       6.6719      0.00000
     25       6.6772      0.00000
     26       6.6839      0.00000
     27       6.7743      0.00000
     28       6.7946      0.00000
     29       6.9168      0.00000
     30       6.9415      0.00000
     31       6.9635      0.00000
     32       7.0218      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
 14.281 -17.545   0.000   0.000   0.000  -0.000  -0.000  -0.000
-17.545  21.589  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000 -11.137   0.000  -0.000  13.917  -0.000   0.000
  0.000  -0.000   0.000 -11.136  -0.000  -0.000  13.917   0.000
  0.000  -0.000  -0.000  -0.000 -11.136   0.000   0.000  13.917
 -0.000   0.000  13.917  -0.000   0.000 -17.344   0.000  -0.000
 -0.000   0.000  -0.000  13.917   0.000   0.000 -17.344  -0.000
 -0.000   0.000   0.000   0.000  13.917  -0.000  -0.000 -17.344
 total augmentation occupancy for first ion, spin component:           1
  2.259   0.104   0.000   0.000   0.000   0.000   0.000   0.000
  0.104   0.005   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.394   0.000   0.000   0.025   0.000   0.000
  0.000   0.000   0.000   1.393   0.000   0.000   0.024   0.000
  0.000   0.000   0.000   0.000   1.392   0.000   0.000   0.024
  0.000   0.000   0.025   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.024   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.024  -0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.656   2.919   0.000   4.575
 
    CHARGE:  cpu time      0.0057: real time      0.0057
    FORLOC:  cpu time      0.0003: real time      0.0003
    FORNL :  cpu time      0.0010: real time      0.0010
    STRESS:  cpu time      0.0093: real time      0.0094
    FORCOR:  cpu time      0.0073: real time      0.0074
    FORHAR:  cpu time      0.0021: real time      0.0021
    MIXING:  cpu time      0.0005: real time      0.0005
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.27570     0.27570     0.27570
  Ewald     -18.03969   -30.50758   -42.35806     0.00000    -0.00000    -0.00000
  Hartree   105.99781    94.08752    82.62406    -0.00000    -0.00000    -0.00000
  E(xc)     -27.95306   -27.95304   -27.95335     0.00000     0.00000    -0.00000
  Local    -172.56187  -148.19513  -124.87422     0.00000     0.00000     0.00000
  n-local   -20.54966   -20.55750   -20.55296     0.00000    -0.00000     0.00000
  augment     5.55408     5.55026     5.55209     0.00000     0.00000    -0.00000
  Kinetic   126.51087   126.49210   126.49448    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.76582    -0.80767    -0.79225     0.00000     0.00000     0.00000
  in kB      -2.43447    -2.56753    -2.51850     0.00000     0.00000     0.00000
  external pressure =       -2.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      504.00
      direct lattice vectors                 reciprocal lattice vectors
     7.000000000  0.000000000  0.000000000     0.142857143  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  9.000000000     0.000000000  0.000000000  0.111111111

  length of vectors
     7.000000000  8.000000000  9.000000000     0.142857143  0.125000000  0.111111111


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.277E-12 0.294E-12 0.912E-12   -.109E-15 -.227E-16 0.148E-16   0.310E-24 0.000E+00 0.323E-25   0.331E-13 -.430E-13 -.616E-13
 -----------------------------------------------------------------------------------------------
   0.277E-12 0.294E-12 0.912E-12   -.109E-15 -.227E-16 0.148E-16   0.310E-24 0.000E+00 0.323E-25   0.331E-13 -.430E-13 -.616E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.50000      4.00000      4.50000        -0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -0.15638853 eV

  energy  without entropy=       -0.00212622  energy(sigma->0) =       -0.07925738
 


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


    POTLOK:  cpu time      0.0088: real time      0.0089


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


     LOOP+:  cpu time      1.0042: real time      6.4546
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.656   2.919   0.000   4.575
 

 total amount of memory used by VASP MPI-rank0    35386. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        366. kBytes
   fftplans  :       1037. kBytes
   grid      :       3909. kBytes
   one-center:          1. kBytes
   wavefun   :         73. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.484
                            User time (sec):        1.143
                          System time (sec):        0.340
                         Elapsed time (sec):       19.137
  
                   Maximum memory used (kb):      267108.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        24997
                          Major page faults:         1335
                 Voluntary context switches:         5914
