 vasp.6.4.3 19Mar24 (build Apr 11 2024 20:42:14) complex                        
  
 executed on             LinuxIFC date 2026.08.01  22:05:59
 running    1 mpi-ranks, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   ENCUT = 200.0
   IBRION = 2
   ISIF = 7
   ISMEAR = 1
   ISPIN = 1
   KSPACING = 0.8
   LCHARG = False
   LREAL = Auto
   LWAVE = False
   NELM = 12
   NSW = 2
   POTIM = 0.3
   PREC = Low
   SIGMA = 0.2
   SYSTEM = struct_00000_7da6c043

 POTCAR:    PAW_PBE Fe 06Sep2000                  
 POTCAR:    PAW_PBE Fe 06Sep2000                  
   SHA256 =  cd5a22d9368cc8b5cc476bea79732366149640da08ac9009b0e1b7fc627eea28 Fe/POTCAR             
   COPYR  = (c) Copyright 06Sep2000 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 =Fe:  d7 s1                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =   594.3153 eV,   43.6809 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Fe 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.000    partial core radius                                                         
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)                               
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                                          
   RCLOC  =    1.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  511.368                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.356    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.442    radius for radial grids                                                     
   RDEPT  =    1.890    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -6993.8440   2.0000                                                             
     2  0  0.50      -814.6047   2.0000                                                             
     2  1  1.50      -693.3689   6.0000                                                             
     3  0  0.50       -89.4732   2.0000                                                             
     3  1  1.50       -55.6373   6.0000                                                             
     3  2  2.50        -3.8151   7.0000                                                             
     4  0  0.50        -4.2551   1.0000                                                             
     4  1  1.50        -3.4015   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2     -3.8151135     23  2.300                                                                 
     2     -5.1756961     23  2.300                                                                 
     0     -4.2550963     23  2.300                                                                 
     0      7.2035603     23  2.300                                                                 
     1     -2.7211652     23  2.300                                                                 
     1     18.4316424     23  2.300                                                                 
  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  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=           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  =           6
   number of lm-projection operators is LMMAX =          18
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'small supercell' and for smaller cells       |
|     it is recommended to use the reciprocal-space projection scheme!        |
|     The real-space optimization is not efficient for small cells and it     |
|     is also less accurate ...                                               |
|     Therefore, set LREAL=.FALSE. in the INCAR file.                         |
|                                                                             |
 -----------------------------------------------------------------------------

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [  7.15, 14.46] = [ 14.32, 58.58] Ry 
 Optimized for a Real-space Cutoff    1.41 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      5     7.151    72.262    0.84E-02    0.15E-02    0.11E-06
   2      5     7.151    66.691    0.86E-02    0.15E-02    0.12E-06
   0      6     7.151    58.752    0.23E-02    0.79E-03    0.85E-07
   0      6     7.151    30.679    0.21E-02    0.74E-03    0.77E-07
   1      5     7.151    17.977    0.10E-02    0.92E-03    0.94E-07
   1      5     7.151    13.559    0.89E-03    0.72E-03    0.84E-07
  PAW_PBE Fe 06Sep2000                  :
 energy of atom  1       EATOM= -594.3153
 kinetic energy error for atom=    0.6672 (will be added to EATOM!!)
 
 
 POSCAR: Fe
  positions in cartesian coordinates
  No initial velocities read in


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


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


 ion  position               nearest neighbor table
   1  0.868  0.177  0.341-   2 1.61   2 2.55   2 2.57   2 2.57   2 3.12
   2  0.222  0.700  0.667-   1 1.61   1 2.55   1 2.57   1 2.57   1 3.12
 
  LATTYP: Found a triclinic cell.
 ALAT       =     7.2869926255
 B/A-ratio  =     0.4245820744
 C/A-ratio  =     1.4886304592
 COS(alpha) =     0.0021862731
 COS(beta)  =     0.6900694356
 COS(gamma) =     0.7187567459
  
  Lattice vectors:
  
 A1 = (  -3.6591518302,   6.1521127222,  -1.3646898773)
 A2 = (  -1.8295759151,   1.9035842220,   1.6128855902)
 A3 = (   0.0000000000,   7.0348328343,  -8.2572636353)


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 
 triclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is S_2 .


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 
 triclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is S_2 .


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      23.6570

  direct lattice vectors                    reciprocal lattice vectors
     1.829575915  0.441360056 -0.689227110     0.546574751  0.000000000  0.000000000
     0.000000000  2.344944278  0.923658480    -0.102875051  0.426449366  0.000000000
     0.000000000  0.000000000  5.514119538     0.085550476 -0.071433630  0.181352615

  length of vectors
     2.004290582  2.520299319  5.514119538     0.546574751  0.438682502  0.212862440

  position of ions in fractional coordinates (direct lattice)
     0.868404978  0.176817165  0.340860154
     0.222427127  0.699927306  0.666817673

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

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

 
 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     The requested file  could not be found or opened for reading            |
|     k-point information. Automatic k-point generation is used as a          |
|     fallback, which may lead to unwanted results.                           |
|                                                                             |
 -----------------------------------------------------------------------------

 

Automatic generation of k-mesh.
 Grid dimensions derived from KSPACING:
 generate k-points for:    5    4    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.109314950  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
    -0.025718763  0.106612341  0.000000000    -0.000000000  0.250000000  0.000000000
     0.042775238 -0.035716815  0.090676308    -0.000000000 -0.000000000  0.500000000

  Length of vectors
     0.109314950  0.109670626  0.106431220

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     22 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.250000  0.000000      2.000000
  0.200000  0.250000  0.000000      2.000000
  0.400000  0.250000  0.000000      2.000000
 -0.400000  0.250000  0.000000      2.000000
 -0.200000  0.250000  0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.200000  0.500000  0.000000      2.000000
  0.400000  0.500000  0.000000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.200000  0.000000  0.500000      2.000000
  0.400000  0.000000  0.500000      2.000000
  0.000000  0.250000  0.500000      2.000000
  0.200000  0.250000  0.500000      2.000000
  0.400000  0.250000  0.500000      2.000000
 -0.400000  0.250000  0.500000      2.000000
 -0.200000  0.250000  0.500000      2.000000
  0.000000  0.500000  0.500000      1.000000
  0.200000  0.500000  0.500000      2.000000
  0.400000  0.500000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.109315  0.000000  0.000000      2.000000
  0.218630  0.000000  0.000000      2.000000
 -0.025719  0.106612  0.000000      2.000000
  0.083596  0.106612  0.000000      2.000000
  0.192911  0.106612  0.000000      2.000000
 -0.244349  0.106612  0.000000      2.000000
 -0.135034  0.106612  0.000000      2.000000
 -0.051438  0.213225  0.000000      1.000000
  0.057877  0.213225  0.000000      2.000000
  0.167192  0.213225  0.000000      2.000000
  0.042775 -0.035717  0.090676      1.000000
  0.152090 -0.035717  0.090676      2.000000
  0.261405 -0.035717  0.090676      2.000000
  0.017056  0.070896  0.090676      2.000000
  0.126371  0.070896  0.090676      2.000000
  0.235686  0.070896  0.090676      2.000000
 -0.201573  0.070896  0.090676      2.000000
 -0.092258  0.070896  0.090676      2.000000
 -0.008662  0.177508  0.090676      1.000000
  0.100653  0.177508  0.090676      2.000000
  0.209968  0.177508  0.090676      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     22   k-points in BZ     NKDIM =     22   number of bands    NBANDS=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =   1600
   max r-space proj   IRMAX =    844   max aug-charges    IRDMAX=   1148
   dimension x,y,z NGX =     8 NGY =   10 NGZ =   20
   dimension x,y,z NGXF=    12 NGYF=   14 NGZF=   30
   support grid    NGXF=    12 NGYF=   14 NGZF=   30
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of   6.64,  6.60,  6.03 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of   9.95,  9.23,  9.04 a.u.

 SYSTEM =  struct_00000_7da6c043                   
 POSCAR =  Fe                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = low       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  =  200.0 eV  14.70 Ry    3.83 a.u.   2.31  2.91  6.36*2*pi/ulx,y,z
   ENINI  =  200.0     initial cutoff
   ENAUG  =  511.4 eV  augmentation charge cutoff
   NELM   =     12;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.01000
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =      2    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      2    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      7    stress and relaxation
   IWAVPR =     11    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  = 0.3000    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 = 0.21E+47 mass=  -0.918E-28a.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 =  55.85
  Ionic Valenz
   ZVAL   =   8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      16.0000    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 =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.21E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      11.83        79.82
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.437017  2.715568 28.096257  2.065017
  Thomas-Fermi vector in A             =   2.556141
 
 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
   WRT_POTENTIAL= false  ! write potential to hdf5 file
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    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
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 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

 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
   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


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


 conjugate gradient relaxation of ions
 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
 real space projection 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      200.00
  volume of cell :       23.66
      direct lattice vectors                 reciprocal lattice vectors
     1.829575915  0.441360056 -0.689227110     0.546574751  0.000000000  0.000000000
     0.000000000  2.344944278  0.923658480    -0.102875051  0.426449366  0.000000000
     0.000000000  0.000000000  5.514119538     0.085550476 -0.071433630  0.181352615

  length of vectors
     2.004290582  2.520299319  5.514119538     0.546574751  0.438682502  0.212862440


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.025
   0.10931495  0.00000000  0.00000000       0.050
   0.21862990  0.00000000  0.00000000       0.050
  -0.02571876  0.10661234  0.00000000       0.050
   0.08359619  0.10661234  0.00000000       0.050
   0.19291114  0.10661234  0.00000000       0.050
  -0.24434866  0.10661234  0.00000000       0.050
  -0.13503371  0.10661234  0.00000000       0.050
  -0.05143753  0.21322468  0.00000000       0.025
   0.05787742  0.21322468  0.00000000       0.050
   0.16719237  0.21322468  0.00000000       0.050
   0.04277524 -0.03571681  0.09067631       0.025
   0.15209019 -0.03571681  0.09067631       0.050
   0.26140514 -0.03571681  0.09067631       0.050
   0.01705648  0.07089553  0.09067631       0.050
   0.12637143  0.07089553  0.09067631       0.050
   0.23568638  0.07089553  0.09067631       0.050
  -0.20157343  0.07089553  0.09067631       0.050
  -0.09225848  0.07089553  0.09067631       0.050
  -0.00866229  0.17750787  0.09067631       0.025
   0.10065266  0.17750787  0.09067631       0.050
   0.20996761  0.17750787  0.09067631       0.050
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.025
   0.20000000  0.00000000  0.00000000       0.050
   0.40000000  0.00000000  0.00000000       0.050
   0.00000000  0.25000000  0.00000000       0.050
   0.20000000  0.25000000  0.00000000       0.050
   0.40000000  0.25000000  0.00000000       0.050
  -0.40000000  0.25000000  0.00000000       0.050
  -0.20000000  0.25000000  0.00000000       0.050
   0.00000000  0.50000000  0.00000000       0.025
   0.20000000  0.50000000  0.00000000       0.050
   0.40000000  0.50000000  0.00000000       0.050
   0.00000000  0.00000000  0.50000000       0.025
   0.20000000  0.00000000  0.50000000       0.050
   0.40000000  0.00000000  0.50000000       0.050
   0.00000000  0.25000000  0.50000000       0.050
   0.20000000  0.25000000  0.50000000       0.050
   0.40000000  0.25000000  0.50000000       0.050
  -0.40000000  0.25000000  0.50000000       0.050
  -0.20000000  0.25000000  0.50000000       0.050
   0.00000000  0.50000000  0.50000000       0.025
   0.20000000  0.50000000  0.50000000       0.050
   0.40000000  0.50000000  0.50000000       0.050
 
 position of ions in fractional coordinates (direct lattice) 
   0.86840498  0.17681717  0.34086015
   0.22242713  0.69992731  0.66681767
 
 position of ions in cartesian coordinates  (Angst):
   1.58881283  0.79790567  1.44433406
   0.40694731  1.73946098  4.17010335
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:     153
 k-point     2 :   0.2000 0.0000 0.0000  plane waves:     148
 k-point     3 :   0.4000 0.0000 0.0000  plane waves:     145
 k-point     4 :   0.0000 0.2500 0.0000  plane waves:     153
 k-point     5 :   0.2000 0.2500 0.0000  plane waves:     158
 k-point     6 :   0.4000 0.2500 0.0000  plane waves:     157
 k-point     7 :  -0.4000 0.2500 0.0000  plane waves:     145
 k-point     8 :  -0.2000 0.2500 0.0000  plane waves:     151
 k-point     9 :   0.0000 0.5000 0.0000  plane waves:     154
 k-point    10 :   0.2000 0.5000 0.0000  plane waves:     154
 k-point    11 :   0.4000 0.5000 0.0000  plane waves:     156
 k-point    12 :   0.0000 0.0000 0.5000  plane waves:     154
 k-point    13 :   0.2000 0.0000 0.5000  plane waves:     149
 k-point    14 :   0.4000 0.0000 0.5000  plane waves:     150
 k-point    15 :   0.0000 0.2500 0.5000  plane waves:     152
 k-point    16 :   0.2000 0.2500 0.5000  plane waves:     153
 k-point    17 :   0.4000 0.2500 0.5000  plane waves:     153
 k-point    18 :  -0.4000 0.2500 0.5000  plane waves:     148
 k-point    19 :  -0.2000 0.2500 0.5000  plane waves:     152
 k-point    20 :   0.0000 0.5000 0.5000  plane waves:     154
 k-point    21 :   0.2000 0.5000 0.5000  plane waves:     158
 k-point    22 :   0.4000 0.5000 0.5000  plane waves:     149

 maximum and minimum number of plane-waves per node :       158      145

 maximum number of plane-waves:       158
 maximum index in each direction: 
   IXMAX=    2   IYMAX=    2   IZMAX=    6
   IXMIN=   -2   IYMIN=   -3   IZMIN=   -6


 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    31633. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        270. kBytes
   fftplans  :        196. kBytes
   grid      :        317. kBytes
   one-center:         31. kBytes
   wavefun   :        819. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  5   NGY =  5   NGZ = 13
  (NGX  = 12   NGY  = 14   NGZ  = 30)
  gives a total of    325 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      16.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          770
 Maximum index for augmentation-charges          928 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.617
 Maximum number of real-space cells 4x 3x 2
 Maximum number of reciprocal cells 2x 2x 5

    FEWALD:  cpu time      0.0030: real time      0.0030


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




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


    POTLOK:  cpu time      0.0063: real time      0.0064
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time      0.0899: real time      0.2055
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.1040: real time      0.2196

 eigenvalue-minimisations  :   528
 total energy-change (2. order) : 0.4722514E+02  (-0.4394530E+03)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.85989023
  Ewald energy   TEWEN  =      -960.83950362
  -Hartree energ DENC   =      -395.99290085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.65271248
  PAW double counting   =      1109.69170683    -1125.09647265
  entropy T*S    EENTRO =        -0.00821889
  eigenvalues    EBANDS =       106.66177226
  atomic energy  EATOM  =      1187.29615887
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        47.22514465 eV

  energy without entropy =       47.23336354  energy(sigma->0) =       47.22788428


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




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


     EDDAV:  cpu time      0.0741: real time      0.0741
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.0747: real time      0.0747

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.5759119E+02  (-0.5091098E+02)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.85989023
  Ewald energy   TEWEN  =      -960.83950362
  -Hartree energ DENC   =      -395.99290085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.65271248
  PAW double counting   =      1109.69170683    -1125.09647265
  entropy T*S    EENTRO =         0.00181566
  eigenvalues    EBANDS =        49.06054560
  atomic energy  EATOM  =      1187.29615887
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.36604746 eV

  energy without entropy =      -10.36786312  energy(sigma->0) =      -10.36665268


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




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


     EDDAV:  cpu time      0.0742: real time      0.0742
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.0749: real time      0.0749

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1674580E+01  (-0.1629938E+01)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.85989023
  Ewald energy   TEWEN  =      -960.83950362
  -Hartree energ DENC   =      -395.99290085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.65271248
  PAW double counting   =      1109.69170683    -1125.09647265
  entropy T*S    EENTRO =        -0.00641437
  eigenvalues    EBANDS =        47.39419530
  atomic energy  EATOM  =      1187.29615887
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.04062779 eV

  energy without entropy =      -12.03421342  energy(sigma->0) =      -12.03848967


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




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


     EDDAV:  cpu time      0.0694: real time      0.0694
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.0699: real time      0.0699

 eigenvalue-minimisations  :   556
 total energy-change (2. order) :-0.1023925E-01  (-0.1021423E-01)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.85989023
  Ewald energy   TEWEN  =      -960.83950362
  -Hartree energ DENC   =      -395.99290085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.65271248
  PAW double counting   =      1109.69170683    -1125.09647265
  entropy T*S    EENTRO =        -0.00628680
  eigenvalues    EBANDS =        47.38382848
  atomic energy  EATOM  =      1187.29615887
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.05086704 eV

  energy without entropy =      -12.04458024  energy(sigma->0) =      -12.04877144


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




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


     EDDAV:  cpu time      0.0706: real time      0.0706
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0076: real time      0.0076
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0791: real time      0.0791

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.5663718E-04  (-0.5663482E-04)
 number of electron      16.0000136 magnetization 
 augmentation part        7.7429181 magnetization 

 Broyden mixing:
  rms(total) = 0.23940E+01    rms(broyden)= 0.23928E+01
  rms(prec ) = 0.27268E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.85989023
  Ewald energy   TEWEN  =      -960.83950362
  -Hartree energ DENC   =      -395.99290085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.65271248
  PAW double counting   =      1109.69170683    -1125.09647265
  entropy T*S    EENTRO =        -0.00628832
  eigenvalues    EBANDS =        47.38377336
  atomic energy  EATOM  =      1187.29615887
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.05092368 eV

  energy without entropy =      -12.04463536  energy(sigma->0) =      -12.04882757


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




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


    POTLOK:  cpu time      0.0017: real time      0.0017
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time      0.0789: real time      0.0789
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0072: real time      0.0072
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.0927: real time      0.0927

 eigenvalue-minimisations  :   556
 total energy-change (2. order) : 0.1407432E+01  (-0.5479355E+00)
 number of electron      16.0000132 magnetization 
 augmentation part        8.4187275 magnetization 

 Broyden mixing:
  rms(total) = 0.75835E+00    rms(broyden)= 0.75819E+00
  rms(prec ) = 0.86277E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4017
  1.4017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.85989023
  Ewald energy   TEWEN  =      -960.83950362
  -Hartree energ DENC   =      -377.78065464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.67046429
  PAW double counting   =      1384.22356833    -1397.73780302
  entropy T*S    EENTRO =        -0.00380956
  eigenvalues    EBANDS =        29.66819758
  atomic energy  EATOM  =      1187.29615887
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.64349154 eV

  energy without entropy =      -10.63968197  energy(sigma->0) =      -10.64222168


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




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


    POTLOK:  cpu time      0.0018: real time      0.0018
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      0.0746: real time      0.0746
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0066: real time      0.0066
    MIXING:  cpu time      0.0004: real time      0.0150
    --------------------------------------------
      LOOP:  cpu time      0.0876: real time      0.1022

 eigenvalue-minimisations  :   568
 total energy-change (2. order) : 0.1348702E+00  (-0.7021337E-01)
 number of electron      16.0000126 magnetization 
 augmentation part        8.2501740 magnetization 

 Broyden mixing:
  rms(total) = 0.41388E+00    rms(broyden)= 0.41334E+00
  rms(prec ) = 0.46334E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3559
  0.7805  1.9314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.85989023
  Ewald energy   TEWEN  =      -960.83950362
  -Hartree energ DENC   =      -383.12653198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.74943295
  PAW double counting   =      1584.14677697    -1599.91526426
  entropy T*S    EENTRO =        -0.00032001
  eigenvalues    EBANDS =        37.32073952
  atomic energy  EATOM  =      1187.29615887
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.50862133 eV

  energy without entropy =      -10.50830132  energy(sigma->0) =      -10.50851466


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




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


    POTLOK:  cpu time      0.0024: real time      0.0024
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      0.0722: real time      0.0722
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0059: real time      0.0059
    MIXING:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0859: real time      0.0859

 eigenvalue-minimisations  :   552
 total energy-change (2. order) : 0.2738875E-01  (-0.8859024E-02)
 number of electron      16.0000126 magnetization 
 augmentation part        8.3529034 magnetization 

 Broyden mixing:
  rms(total) = 0.11044E+00    rms(broyden)= 0.11040E+00
  rms(prec ) = 0.11865E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5447
  2.6070  1.2870  0.7401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.85989023
  Ewald energy   TEWEN  =      -960.83950362
  -Hartree energ DENC   =      -380.14554357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.60362669
  PAW double counting   =      1704.97492605    -1721.13035471
  entropy T*S    EENTRO =        -0.00284562
  eigenvalues    EBANDS =        34.90241311
  atomic energy  EATOM  =      1187.29615887
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.48123258 eV

  energy without entropy =      -10.47838695  energy(sigma->0) =      -10.48028404


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




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


    POTLOK:  cpu time      0.0015: real time      0.0015
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time      0.0720: real time      0.0720
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0058: real time      0.0058
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0836: real time      0.0836

 eigenvalue-minimisations  :   540
 total energy-change (2. order) : 0.2019631E-02  (-0.9177998E-03)
 number of electron      16.0000127 magnetization 
 augmentation part        8.3429991 magnetization 

 Broyden mixing:
  rms(total) = 0.13420E-01    rms(broyden)= 0.13346E-01
  rms(prec ) = 0.17816E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4171
  2.5381  1.3765  1.0145  0.7395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.85989023
  Ewald energy   TEWEN  =      -960.83950362
  -Hartree energ DENC   =      -379.81644100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.59597284
  PAW double counting   =      1794.40648705    -1811.27014701
  entropy T*S    EENTRO =        -0.00294750
  eigenvalues    EBANDS =        35.29131719
  atomic energy  EATOM  =      1187.29615887
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47921295 eV

  energy without entropy =      -10.47626545  energy(sigma->0) =      -10.47823045


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




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


    POTLOK:  cpu time      0.0016: real time      0.0016
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      0.0704: real time      0.0704
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0079: real time      0.0079
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0845: real time      0.0845

 eigenvalue-minimisations  :   564
 total energy-change (2. order) : 0.2576255E-03  (-0.6942570E-04)
 number of electron      16.0000127 magnetization 
 augmentation part        8.3502981 magnetization 

 Broyden mixing:
  rms(total) = 0.27914E-02    rms(broyden)= 0.27712E-02
  rms(prec ) = 0.45214E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4749
  2.5908  1.7550  1.3355  0.7312  0.9622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.85989023
  Ewald energy   TEWEN  =      -960.83950362
  -Hartree energ DENC   =      -379.69357480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.59349191
  PAW double counting   =      1783.78208993    -1800.49197741
  entropy T*S    EENTRO =        -0.00299540
  eigenvalues    EBANDS =        35.01746497
  atomic energy  EATOM  =      1187.29615887
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47895532 eV

  energy without entropy =      -10.47595992  energy(sigma->0) =      -10.47795686


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




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


    POTLOK:  cpu time      0.0020: real time      0.0020
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time      0.0458: real time      0.0458
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0526: real time      0.0526

 eigenvalue-minimisations  :   268
 total energy-change (2. order) : 0.5923023E-05  (-0.1599267E-05)
 number of electron      16.0000127 magnetization 
 augmentation part        8.3502981 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.85989023
  Ewald energy   TEWEN  =      -960.83950362
  -Hartree energ DENC   =      -379.73951087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.59576794
  PAW double counting   =      1784.95148786    -1801.63106939
  entropy T*S    EENTRO =        -0.00299749
  eigenvalues    EBANDS =        35.03082707
  atomic energy  EATOM  =      1187.29615887
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47894940 eV

  energy without entropy =      -10.47595191  energy(sigma->0) =      -10.47795024


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -44.9323       2 -44.9328
 
 
 
 E-fermi :   5.6418     XC(G=0): -12.3718     alpha+bet :-13.1044

 val. band max:        5.6271070124   @ k =  -0.4000   0.2500   0.5000
 cond. band min:       5.6734420155   @ k =   0.0000   0.5000   0.0000
 fundamental gap:      0.0463350030
 Fermi energy:         5.6418414386

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.7918      2.00000
      2      -0.2482      2.00000
      3      -0.0371      2.00000
      4       0.7154      2.00000
      5       1.4160      2.00000
      6       3.6276      2.00000
      7       4.4509      2.00000
      8       5.4493      2.04161
      9       6.1161     -0.00404
     10       6.8344     -0.00000
     11       6.8738     -0.00000
     12       7.9251     -0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.1878      2.00000
      2       0.4423      2.00000
      3       0.7004      2.00000
      4       1.2160      2.00000
      5       2.0205      2.00000
      6       3.4357      2.00000
      7       4.3070      2.00000
      8       4.8527      2.00000
      9       5.4456      2.04611
     10       5.9488     -0.05215
     11       6.4605     -0.00000
     12       7.9898     -0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.6285      2.00000
      2       1.2159      2.00000
      3       1.4163      2.00000
      4       2.2993      2.00000
      5       2.8370      2.00000
      6       3.6399      2.00000
      7       3.9443      2.00000
      8       5.3827      2.06951
      9       6.5350     -0.00000
     10       6.7754     -0.00000
     11       7.2812     -0.00000
     12      10.2069      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.6340      2.00000
      2      -0.1571      2.00000
      3       0.8350      2.00000
      4       1.3169      2.00000
      5       1.6185      2.00000
      6       3.6475      2.00000
      7       3.9715      2.00000
      8       4.4612      2.00000
      9       5.9226     -0.06328
     10       6.8939     -0.00000
     11       7.7360     -0.00000
     12       7.9130     -0.00000

 k-point     5 :       0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.6994      2.00000
      2       0.5977      2.00000
      3       0.9456      2.00000
      4       1.4391      2.00000
      5       2.4378      2.00000
      6       3.5802      2.00000
      7       3.7413      2.00000
      8       4.8015      2.00000
      9       5.2631      2.02220
     10       6.1554     -0.00170
     11       6.4994     -0.00000
     12      10.8632      0.00000

 k-point     6 :       0.4000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.6027      2.00000
      2       0.3802      2.00000
      3       1.2403      2.00000
      4       1.7278      2.00000
      5       3.0698      2.00000
      6       3.9092      2.00000
      7       4.5257      2.00000
      8       5.4498      2.04097
      9       6.6396     -0.00000
     10       7.4445     -0.00000
     11       7.9582     -0.00000
     12      12.3366      0.00000

 k-point     7 :      -0.4000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.5080      2.00000
      2       0.3093      2.00000
      3       1.4846      2.00000
      4       1.9093      2.00000
      5       3.0266      2.00000
      6       4.2315      2.00000
      7       4.3718      2.00000
      8       5.5981      1.36018
      9       6.7466     -0.00000
     10       7.6043     -0.00000
     11       8.9459     -0.00000
     12      11.8988      0.00000

 k-point     8 :      -0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.6109      2.00000
      2       0.5307      2.00000
      3       1.2965      2.00000
      4       2.0688      2.00000
      5       2.5842      2.00000
      6       3.1973      2.00000
      7       3.7148      2.00000
      8       5.1593      2.00339
      9       5.5347      1.77811
     10       5.8653     -0.06681
     11       6.7296     -0.00000
     12       8.2024     -0.00000

 k-point     9 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -0.7027      2.00000
      2      -0.6942      2.00000
      3       1.2417      2.00000
      4       1.5831      2.00000
      5       3.6630      2.00000
      6       3.9211      2.00000
      7       4.9466      2.00001
      8       5.5109      1.88626
      9       5.6734      0.73624
     10       6.7624     -0.00000
     11       7.8905     -0.00000
     12       8.7108     -0.00000

 k-point    10 :       0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -0.3893      2.00000
      2       0.5086      2.00000
      3       1.1599      2.00000
      4       2.1048      2.00000
      5       2.8515      2.00000
      6       3.6206      2.00000
      7       3.8378      2.00000
      8       5.5313      1.79526
      9       6.1714     -0.00117
     10       6.6513     -0.00000
     11       8.4351     -0.00000
     12      10.0698      0.00000

 k-point    11 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.4521      2.00000
      2      -0.6894      2.00000
      3       1.1623      2.00000
      4       1.6016      2.00000
      5       2.5901      2.00000
      6       4.6436      2.00000
      7       5.8563     -0.06220
      8       6.4420     -0.00000
      9       6.6073     -0.00000
     10       7.9008     -0.00000
     11      10.8248      0.00000
     12      12.9068      0.00000

 k-point    12 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.4307      2.00000
      2      -0.2474      2.00000
      3       0.1225      2.00000
      4       1.0441      2.00000
      5       1.7514      2.00000
      6       2.0960      2.00000
      7       3.6168      2.00000
      8       5.1546      2.00307
      9       6.1656     -0.00134
     10       6.2130     -0.00041
     11       6.8975     -0.00000
     12       7.8137     -0.00000

 k-point    13 :       0.2000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -1.1457      2.00000
      2       0.3905      2.00000
      3       0.8712      2.00000
      4       1.2643      2.00000
      5       2.0449      2.00000
      6       3.3568      2.00000
      7       4.1067      2.00000
      8       4.8125      2.00000
      9       5.4109      2.06925
     10       5.8218     -0.02266
     11       6.4665     -0.00000
     12       7.6487     -0.00000

 k-point    14 :       0.4000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -1.7300      2.00000
      2       1.1841      2.00000
      3       1.4159      2.00000
      4       1.9220      2.00000
      5       2.8848      2.00000
      6       3.7396      2.00000
      7       4.3364      2.00000
      8       5.4165      2.06753
      9       5.6204      1.18023
     10       6.6100     -0.00000
     11       7.9057     -0.00000
     12      12.3586      0.00000

 k-point    15 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.5690      2.00000
      2      -0.1283      2.00000
      3       0.6075      2.00000
      4       1.3558      2.00000
      5       1.6558      2.00000
      6       3.3233      2.00000
      7       3.6486      2.00000
      8       5.9595     -0.04720
      9       6.0946     -0.00623
     10       6.4301     -0.00000
     11       6.8782     -0.00000
     12       7.9098     -0.00000

 k-point    16 :       0.2000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -0.6879      2.00000
      2       0.6121      2.00000
      3       1.3076      2.00000
      4       2.0892      2.00000
      5       2.2250      2.00000
      6       3.3563      2.00000
      7       3.7845      2.00000
      8       4.7958      2.00000
      9       5.3182      2.04443
     10       5.5294      1.80473
     11       6.6509     -0.00000
     12       7.9010     -0.00000

 k-point    17 :       0.4000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.5592      2.00000
      2       0.4779      2.00000
      3       1.4314      2.00000
      4       1.7985      2.00000
      5       2.8352      2.00000
      6       3.7841      2.00000
      7       4.3794      2.00000
      8       5.5826      1.47749
      9       6.4481     -0.00000
     10       7.4868     -0.00000
     11       8.3090     -0.00000
     12      11.6844      0.00000

 k-point    18 :      -0.4000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.5707      2.00000
      2       0.3216      2.00000
      3       1.5993      2.00000
      4       1.7326      2.00000
      5       2.8268      2.00000
      6       4.2186      2.00000
      7       4.4819      2.00000
      8       5.6271      1.12432
      9       6.5318     -0.00000
     10       7.7198     -0.00000
     11       8.4848     -0.00000
     12      14.1736      0.00000

 k-point    19 :      -0.2000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -0.5730      2.00000
      2       0.5451      2.00000
      3       0.9708      2.00000
      4       1.5983      2.00000
      5       2.3072      2.00000
      6       3.4829      2.00000
      7       3.9755      2.00000
      8       5.2071      2.00876
      9       5.5905      1.41916
     10       6.2992     -0.00003
     11       6.5110     -0.00000
     12      10.4987      0.00000

 k-point    20 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -0.7392      2.00000
      2      -0.6820      2.00000
      3       1.0454      2.00000
      4       1.5308      2.00000
      5       3.6479      2.00000
      6       3.7333      2.00000
      7       4.3011      2.00000
      8       5.7809      0.08344
      9       6.0209     -0.02209
     10       6.7277     -0.00000
     11       8.0068     -0.00000
     12       9.0674     -0.00000

 k-point    21 :       0.2000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -0.4126      2.00000
      2       0.4797      2.00000
      3       1.1183      2.00000
      4       2.1285      2.00000
      5       2.6583      2.00000
      6       3.6257      2.00000
      7       3.8690      2.00000
      8       5.6751      0.72286
      9       6.1595     -0.00155
     10       6.6364     -0.00000
     11       8.1201     -0.00000
     12       9.9372      0.00000

 k-point    22 :       0.4000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -1.3632      2.00000
      2      -0.6559      2.00000
      3       1.2585      2.00000
      4       1.7184      2.00000
      5       2.6191      2.00000
      6       4.3320      2.00000
      7       5.8861     -0.07091
      8       6.5254     -0.00000
      9       6.6608     -0.00000
     10       7.7509     -0.00000
     11      11.8952      0.00000
     12      14.0051      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
 -5.809  -0.118  -0.080   0.170  -0.021  -6.340  -0.116  -0.078
 -0.118  -5.920   0.100   0.112  -0.158  -0.116  -6.448   0.099
 -0.080   0.100  -5.914  -0.079  -0.018  -0.078   0.099  -6.442
  0.170   0.112  -0.079  -5.886  -0.068   0.168   0.111  -0.077
 -0.021  -0.158  -0.018  -0.068  -5.813  -0.021  -0.155  -0.017
 -6.340  -0.116  -0.078   0.168  -0.021  -6.828  -0.114  -0.076
 -0.116  -6.448   0.099   0.111  -0.155  -0.114  -6.935   0.097
 -0.078   0.099  -6.442  -0.077  -0.017  -0.076   0.097  -6.927
  0.168   0.111  -0.077  -6.416  -0.066   0.165   0.109  -0.076
 -0.021  -0.155  -0.017  -0.066  -6.343  -0.021  -0.152  -0.016
 -0.020  -0.033   0.012   0.024  -0.007  -0.021  -0.035   0.012
 -0.036  -0.057   0.022   0.042  -0.014  -0.037  -0.061   0.022
  0.080   0.136   0.047  -0.016   0.098   0.080   0.137   0.046
 -0.016  -0.118   0.139   0.085  -0.007  -0.017  -0.120   0.139
 -0.102  -0.016  -0.033   0.123   0.062  -0.102  -0.017  -0.032
  0.085   0.144   0.054  -0.013   0.107   0.086   0.147   0.054
 -0.013  -0.124   0.152   0.089  -0.005  -0.014  -0.126   0.153
 -0.110  -0.013  -0.038   0.133   0.069  -0.111  -0.014  -0.037
 total augmentation occupancy for first ion, spin component:           1
  2.899  -0.300   0.582  -0.424  -0.669  -3.064   0.383  -0.809   0.629   0.558  -0.370   0.158  -0.002  -0.313   0.233  -0.082
 -0.300   2.852  -0.161   0.525   0.467   0.379  -2.747   0.243  -0.649  -0.636  -0.228   0.279  -0.185  -0.113  -0.326  -0.109
  0.582  -0.161   2.762  -0.521  -0.241  -0.807   0.258  -3.355   0.305   0.103   0.381  -0.079  -0.285  -0.343   0.275   0.018
 -0.424   0.525  -0.521   2.653   0.769   0.631  -0.645   0.307  -2.997  -0.850   0.509  -0.164  -0.285   0.105  -0.329   0.083
 -0.669   0.467  -0.241   0.769   2.805   0.561  -0.613   0.120  -0.841  -3.367  -0.351   0.048  -0.187  -0.086  -0.402  -0.060
 -3.064   0.379  -0.807   0.631   0.561   4.676  -0.438   0.981  -0.896  -0.449   0.535  -0.240  -0.049   0.338  -0.158   0.165
  0.383  -2.747   0.258  -0.645  -0.613  -0.438   4.191  -0.348   0.751   0.745   0.427  -0.447   0.071   0.226   0.347   0.262
 -0.809   0.243  -3.355   0.307   0.120   0.981  -0.348   5.266  -0.125  -0.091  -0.496   0.127   0.295   0.291  -0.255  -0.010
  0.629  -0.649   0.305  -2.997  -0.841  -0.896   0.751  -0.125   4.791   0.855  -0.696   0.261   0.321  -0.153   0.248  -0.133
  0.558  -0.636   0.103  -0.850  -3.367  -0.449   0.745  -0.091   0.855   5.376   0.437  -0.054   0.136   0.105   0.365   0.135
 -0.370  -0.228   0.381   0.509  -0.351   0.535   0.427  -0.496  -0.696   0.437   2.464  -0.247  -0.089   0.191   0.096   0.038
  0.158   0.279  -0.079  -0.164   0.048  -0.240  -0.447   0.127   0.261  -0.054  -0.247   0.125   0.044  -0.073  -0.040  -0.063
 -0.002  -0.185  -0.285  -0.285  -0.187  -0.049   0.071   0.295   0.321   0.136  -0.089   0.044   0.339   0.039   0.024  -0.059
 -0.313  -0.113  -0.343   0.105  -0.086   0.338   0.226   0.291  -0.153   0.105   0.191  -0.073   0.039   0.281  -0.020   0.027
  0.233  -0.326   0.275  -0.329  -0.402  -0.158   0.347  -0.255   0.248   0.365   0.096  -0.040   0.024  -0.020   0.317   0.018
 -0.082  -0.109   0.018   0.083  -0.060   0.165   0.262  -0.010  -0.133   0.135   0.038  -0.063  -0.059   0.027   0.018   0.054
  0.091   0.180  -0.058  -0.103   0.022  -0.137  -0.323   0.167   0.201  -0.044  -0.057   0.078   0.024  -0.060  -0.027  -0.046
  0.063   0.094  -0.024  -0.058   0.019  -0.154  -0.142   0.013   0.165   0.014  -0.030   0.045   0.019  -0.025  -0.028  -0.026


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


    CHARGE:  cpu time      0.0072: real time      0.0072
    FORLOC:  cpu time      0.0001: real time      0.0001
    FORNL :  cpu time      0.0460: real time      0.0460
    STRESS:  cpu time      0.1221: real time      0.1221
    FORCOR:  cpu time      0.0022: real time      0.0022
    FORHAR:  cpu time      0.0004: real time      0.0004
    MIXING:  cpu time      0.0003: real time      0.0003
    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   116.85989   116.85989   116.85989
  Ewald    -156.60409  -286.56665  -517.66929    50.28683    -6.74065  -159.65736
  Hartree   220.91980   172.98064   -14.09083    46.61205    52.35685  -121.87910
  E(xc)     -81.43137   -81.07834   -81.35866     0.23691     0.85046    -0.24657
  Local    -261.53969   -91.30899   333.84666  -103.77297   -66.38767   287.74452
  n-local   -72.30068   -73.70021   -73.61845     1.17920     1.20558    -0.80986
  augment    72.34582    72.39331    70.56352     2.42903     5.33234    -2.54503
  Kinetic   163.63751   164.51083   164.60262     2.10822     5.20499    -1.16755
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.88717    -5.90953    -0.86454    -0.92073    -8.17810     1.43905
  in kB     127.80959  -400.22542   -58.55151   -62.35680  -553.86521    97.46002
  external pressure =     -110.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      200.00
  volume of cell :       23.66
      direct lattice vectors                 reciprocal lattice vectors
     1.829575915  0.441360056 -0.689227110     0.546574751  0.000000000  0.000000000
     0.000000000  2.344944278  0.923658480    -0.102875051  0.426449366  0.000000000
     0.000000000  0.000000000  5.514119538     0.085550476 -0.071433630  0.181352615

  length of vectors
     2.004290582  2.520299319  5.514119538     0.546574751  0.438682502  0.212862440


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.166E+03 -.177E+03 0.328E+03   -.180E+03 0.196E+03 -.351E+03   0.841E+01 -.133E+02 0.138E+02   -.104E-01 0.511E-02 -.255E-01
   -.166E+03 0.177E+03 -.328E+03   0.180E+03 -.196E+03 0.351E+03   -.841E+01 0.133E+02 -.138E+02   0.104E-01 -.513E-02 0.256E-01
 -----------------------------------------------------------------------------------------------
   0.723E-03 -.276E-02 -.196E-02   0.000E+00 0.000E+00 0.000E+00   0.000E+00 0.178E-14 0.000E+00   0.314E-04 -.161E-04 0.753E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.58881      0.79791      1.44433        -5.179044      6.422700     -9.550839
      0.40695      1.73946      4.17010         5.179044     -6.422700      9.550839
 -----------------------------------------------------------------------------------
    total drift:                                0.000754     -0.002778     -0.001885


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.47894940 eV

  energy  without entropy=      -10.47595191  energy(sigma->0) =      -10.47795024
 


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


    POTLOK:  cpu time      0.0058: real time      0.0072


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




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


    WAVPRE:  cpu time      0.0009: real time      0.0011
    FEWALD:  cpu time      0.0004: real time      0.0004
    GENKIN:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.0100: real time      0.0100
     LOOP+:  cpu time      1.0915: real time      1.2238


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




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


    POTLOK:  cpu time      0.0014: real time      0.0020
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time      0.0724: real time      0.0724
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0080: real time      0.0080
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0859: real time      0.0865

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3893864E+00  (-0.1413979E+01)
 number of electron      15.9999894 magnetization 
 augmentation part        7.9769710 magnetization 

 Broyden mixing:
  rms(total) = 0.65062E+00    rms(broyden)= 0.64847E+00
  rms(prec ) = 0.11250E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.53064452
  Ewald energy   TEWEN  =      -984.03892620
  -Hartree energ DENC   =      -388.93447435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.88874618
  PAW double counting   =      1785.05615824    -1801.71917996
  entropy T*S    EENTRO =        -0.00330228
  eigenvalues    EBANDS =        57.05583326
  atomic energy  EATOM  =      1187.29615887
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.86834173 eV

  energy without entropy =      -10.86503945  energy(sigma->0) =      -10.86724097


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




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


    POTLOK:  cpu time      0.0022: real time      0.0022
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      0.0742: real time      0.0742
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0071: real time      0.0071
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0880: real time      0.0880

 eigenvalue-minimisations  :   572
 total energy-change (2. order) : 0.5167277E+00  (-0.2994742E+00)
 number of electron      15.9999893 magnetization 
 augmentation part        8.5057630 magnetization 

 Broyden mixing:
  rms(total) = 0.12681E+00    rms(broyden)= 0.12499E+00
  rms(prec ) = 0.22615E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9012
  0.9012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.53064452
  Ewald energy   TEWEN  =      -984.03892620
  -Hartree energ DENC   =      -371.06518254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.17743634
  PAW double counting   =      1827.47645961    -1843.16054721
  entropy T*S    EENTRO =        -0.00202900
  eigenvalues    EBANDS =        39.43437157
  atomic energy  EATOM  =      1187.29615887
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.35161404 eV

  energy without entropy =      -10.34958504  energy(sigma->0) =      -10.35093770


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




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


    POTLOK:  cpu time      0.0020: real time      0.0020
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time      0.0695: real time      0.0695
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0057: real time      0.0057
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0822: real time      0.0822

 eigenvalue-minimisations  :   564
 total energy-change (2. order) : 0.5307330E-01  (-0.1874272E-01)
 number of electron      15.9999894 magnetization 
 augmentation part        8.3802472 magnetization 

 Broyden mixing:
  rms(total) = 0.79645E-01    rms(broyden)= 0.79524E-01
  rms(prec ) = 0.11584E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4323
  0.7805  2.0841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.53064452
  Ewald energy   TEWEN  =      -984.03892620
  -Hartree energ DENC   =      -373.79612222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.24465453
  PAW double counting   =      1842.87686039    -1860.17586087
  entropy T*S    EENTRO =        -0.00360994
  eigenvalues    EBANDS =        43.76766019
  atomic energy  EATOM  =      1187.29615887
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.29854073 eV

  energy without entropy =      -10.29493079  energy(sigma->0) =      -10.29733742


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




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


    POTLOK:  cpu time      0.0017: real time      0.0017
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      0.0808: real time      0.0808
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0077: real time      0.0077
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0949: real time      0.0949

 eigenvalue-minimisations  :   560
 total energy-change (2. order) : 0.1646425E-01  (-0.1228847E-02)
 number of electron      15.9999893 magnetization 
 augmentation part        8.4219277 magnetization 

 Broyden mixing:
  rms(total) = 0.15208E-01    rms(broyden)= 0.15120E-01
  rms(prec ) = 0.26812E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3360
  2.3677  0.9264  0.7139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.53064452
  Ewald energy   TEWEN  =      -984.03892620
  -Hartree energ DENC   =      -371.78025403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.11657676
  PAW double counting   =      1872.03626343    -1890.72743519
  entropy T*S    EENTRO =        -0.00360851
  eigenvalues    EBANDS =        43.28850387
  atomic energy  EATOM  =      1187.29615887
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.28207649 eV

  energy without entropy =      -10.27846798  energy(sigma->0) =      -10.28087365


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




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


    POTLOK:  cpu time      0.0021: real time      0.0021
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time      0.0748: real time      0.0748
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0066: real time      0.0066
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0886: real time      0.0886

 eigenvalue-minimisations  :   536
 total energy-change (2. order) : 0.2405727E-03  (-0.1433465E-03)
 number of electron      15.9999893 magnetization 
 augmentation part        8.4134490 magnetization 

 Broyden mixing:
  rms(total) = 0.70006E-02    rms(broyden)= 0.69967E-02
  rms(prec ) = 0.10998E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4155
  2.3727  0.7438  1.2727  1.2727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.53064452
  Ewald energy   TEWEN  =      -984.03892620
  -Hartree energ DENC   =      -371.92068272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.11975439
  PAW double counting   =      1875.70102665    -1894.52619173
  entropy T*S    EENTRO =        -0.00372485
  eigenvalues    EBANDS =        43.56010516
  atomic energy  EATOM  =      1187.29615887
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.28183592 eV

  energy without entropy =      -10.27811106  energy(sigma->0) =      -10.28059430


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




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


    POTLOK:  cpu time      0.0017: real time      0.0017
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      0.0466: real time      0.0466
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.0527: real time      0.0527

 eigenvalue-minimisations  :   316
 total energy-change (2. order) :-0.6647401E-04  (-0.1398166E-04)
 number of electron      15.9999893 magnetization 
 augmentation part        8.4134490 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.53064452
  Ewald energy   TEWEN  =      -984.03892620
  -Hartree energ DENC   =      -371.89677218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.11798899
  PAW double counting   =      1880.16706565    -1899.01527686
  entropy T*S    EENTRO =        -0.00374173
  eigenvalues    EBANDS =        43.56095655
  atomic energy  EATOM  =      1187.29615887
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.28190239 eV

  energy without entropy =      -10.27816066  energy(sigma->0) =      -10.28065515


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -44.1969       2 -44.1974
 
 
 
 E-fermi :   6.4345     XC(G=0): -12.7688     alpha+bet :-14.0767

 val. band max:        6.4311153996   @ k =  -0.4000   0.2500   0.5000
 cond. band min:       6.4462378992   @ k =   0.4000   0.0000   0.5000
 fundamental gap:      0.0151224996
 Fermi energy:         6.4345433753

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.4430      2.00000
      2       0.0459      2.00000
      3       0.2445      2.00000
      4       1.1211      2.00000
      5       1.8974      2.00000
      6       4.3318      2.00000
      7       5.1591      2.00000
      8       6.3054      1.87906
      9       7.0301     -0.00021
     10       7.7602     -0.00000
     11       7.8395     -0.00000
     12       8.9237     -0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.8031      2.00000
      2       0.7757      2.00000
      3       1.0577      2.00000
      4       1.7727      2.00000
      5       2.5333      2.00000
      6       4.0848      2.00000
      7       5.0367      2.00000
      8       5.5867      2.00000
      9       6.2134      2.06580
     10       6.7642     -0.04169
     11       7.3600     -0.00000
     12       9.0028     -0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.4588      2.00000
      2       1.6221      2.00000
      3       1.8611      2.00000
      4       2.8368      2.00000
      5       3.4805      2.00000
      6       4.2373      2.00000
      7       4.5864      2.00000
      8       6.1572      2.06448
      9       7.4600     -0.00000
     10       7.6833     -0.00000
     11       8.1886     -0.00000
     12      11.2990      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.2902      2.00000
      2       0.1303      2.00000
      3       1.2788      2.00000
      4       1.8911      2.00000
      5       2.1065      2.00000
      6       4.3607      2.00000
      7       4.6225      2.00000
      8       5.0971      2.00000
      9       6.7580     -0.04453
     10       7.8092     -0.00000
     11       8.7536     -0.00000
     12       8.9085     -0.00000

 k-point     5 :       0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.3386      2.00000
      2       0.9947      2.00000
      3       1.5156      2.00000
      4       1.9126      2.00000
      5       2.9916      2.00000
      6       4.2477      2.00000
      7       4.3617      2.00000
      8       5.5265      2.00000
      9       6.0481      2.01978
     10       7.0175     -0.00030
     11       7.4398     -0.00000
     12      12.0022      0.00000

 k-point     6 :       0.4000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.4391      2.00000
      2       0.6395      2.00000
      3       1.7326      2.00000
      4       2.3626      2.00000
      5       3.6255      2.00000
      6       4.5799      2.00000
      7       5.2635      2.00000
      8       6.2223      2.06074
      9       7.6209     -0.00000
     10       8.4494     -0.00000
     11       8.9918     -0.00000
     12      13.5338      0.00000

 k-point     7 :      -0.4000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.3491      2.00000
      2       0.5530      2.00000
      3       1.9437      2.00000
      4       2.5015      2.00000
      5       3.5570      2.00000
      6       4.9046      2.00000
      7       5.0796      2.00000
      8       6.3648      1.55234
      9       7.7037     -0.00000
     10       8.5375     -0.00000
     11      10.0615     -0.00000
     12      13.0399      0.00000

 k-point     8 :      -0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.2693      2.00000
      2       0.9115      2.00000
      3       1.8551      2.00000
      4       2.5575      2.00000
      5       3.1294      2.00000
      6       3.8786      2.00000
      7       4.3485      2.00000
      8       5.8511      2.00029
      9       6.3507      1.64499
     10       6.6900     -0.07012
     11       7.6927     -0.00000
     12       9.2309     -0.00000

 k-point     9 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -0.4449      2.00000
      2      -0.3750      2.00000
      3       1.8213      2.00000
      4       2.0562      2.00000
      5       4.3783      2.00000
      6       4.6019      2.00000
      7       5.6179      2.00000
      8       6.2139      2.06557
      9       6.4653      0.74346
     10       7.6755     -0.00000
     11       8.8858     -0.00000
     12       9.7222     -0.00000

 k-point    10 :       0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -0.1144      2.00000
      2       0.9262      2.00000
      3       1.7434      2.00000
      4       2.5400      2.00000
      5       3.4848      2.00000
      6       4.2796      2.00000
      7       4.4727      2.00000
      8       6.2678      1.99626
      9       7.0352     -0.00018
     10       7.5716     -0.00000
     11       9.4071     -0.00000
     12      11.2521      0.00000

 k-point    11 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.2752      2.00000
      2      -0.5573      2.00000
      3       1.5846      2.00000
      4       2.2662      2.00000
      5       3.0692      2.00000
      6       5.3982      2.00000
      7       6.7523     -0.04718
      8       7.3646     -0.00000
      9       7.5907     -0.00000
     10       8.9077     -0.00000
     11      11.9877      0.00000
     12      14.1664      0.00000

 k-point    12 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.1013      2.00000
      2       0.0662      2.00000
      3       0.3679      2.00000
      4       1.5091      2.00000
      5       2.5229      2.00000
      6       2.5319      2.00000
      7       4.3424      2.00000
      8       5.9002      2.00104
      9       7.0603     -0.00009
     10       7.0944     -0.00003
     11       7.8577     -0.00000
     12       8.8307     -0.00000

 k-point    13 :       0.2000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -0.7640      2.00000
      2       0.7329      2.00000
      3       1.2236      2.00000
      4       1.8434      2.00000
      5       2.5654      2.00000
      6       4.0219      2.00000
      7       4.8165      2.00000
      8       5.5448      2.00000
      9       6.1703      2.06842
     10       6.6244     -0.03802
     11       7.3658     -0.00000
     12       8.6452     -0.00000

 k-point    14 :       0.4000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -1.5730      2.00000
      2       1.6011      2.00000
      3       1.8870      2.00000
      4       2.5252      2.00000
      5       3.4545      2.00000
      6       4.3493      2.00000
      7       5.0436      2.00000
      8       6.2063      2.06852
      9       6.4462      0.90122
     10       7.5288     -0.00000
     11       8.9174     -0.00000
     12      13.5108      0.00000

 k-point    15 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.2237      2.00000
      2       0.1475      2.00000
      3       1.1598      2.00000
      4       1.8235      2.00000
      5       2.0943      2.00000
      6       3.9566      2.00000
      7       4.3587      2.00000
      8       6.7795     -0.03496
      9       6.9406     -0.00202
     10       7.3038     -0.00000
     11       7.8002     -0.00000
     12       8.9052     -0.00000

 k-point    16 :       0.2000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -0.3432      2.00000
      2       0.9980      2.00000
      3       1.8849      2.00000
      4       2.5630      2.00000
      5       2.7324      2.00000
      6       4.0409      2.00000
      7       4.4899      2.00000
      8       5.5343      2.00000
      9       6.0562      2.02234
     10       6.3119      1.85187
     11       7.6070     -0.00000
     12       8.8846     -0.00000

 k-point    17 :       0.4000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.3792      2.00000
      2       0.7479      2.00000
      3       1.8898      2.00000
      4       2.4355      2.00000
      5       3.3514      2.00000
      6       4.4465      2.00000
      7       5.0987      2.00000
      8       6.3950      1.32739
      9       7.3431     -0.00000
     10       8.4617     -0.00000
     11       9.4249     -0.00000
     12      12.8556      0.00000

 k-point    18 :      -0.4000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.4095      2.00000
      2       0.5777      2.00000
      3       2.0830      2.00000
      4       2.3425      2.00000
      5       3.3278      2.00000
      6       4.9080      2.00000
      7       5.1939      2.00000
      8       6.4311      1.02901
      9       7.4246     -0.00000
     10       8.7105     -0.00000
     11       9.5585     -0.00000
     12      15.4653      0.00000

 k-point    19 :      -0.2000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -0.2357      2.00000
      2       0.9219      2.00000
      3       1.5720      2.00000
      4       2.0547      2.00000
      5       2.8515      2.00000
      6       4.1423      2.00000
      7       4.6057      2.00000
      8       5.9459      2.00297
      9       6.3734      1.49176
     10       7.2040     -0.00000
     11       7.4203     -0.00000
     12      11.6456      0.00000

 k-point    20 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -0.4747      2.00000
      2      -0.3666      2.00000
      3       1.6637      2.00000
      4       2.0279      2.00000
      5       4.2817      2.00000
      6       4.3580      2.00000
      7       4.9614      2.00000
      8       6.5345      0.26011
      9       6.8453     -0.01339
     10       7.6520     -0.00000
     11       8.9800     -0.00000
     12      10.1997     -0.00000

 k-point    21 :       0.2000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -0.1312      2.00000
      2       0.8975      2.00000
      3       1.7132      2.00000
      4       2.5583      2.00000
      5       3.2948      2.00000
      6       4.2854      2.00000
      7       4.5125      2.00000
      8       6.4707      0.69938
      9       7.0385     -0.00017
     10       7.5758     -0.00000
     11       9.0401     -0.00000
     12      11.1515      0.00000

 k-point    22 :       0.4000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -1.1945      2.00000
      2      -0.5221      2.00000
      3       1.6676      2.00000
      4       2.3648      2.00000
      5       3.1005      2.00000
      6       5.0340      2.00000
      7       6.7327     -0.05613
      8       7.4076     -0.00000
      9       7.6501     -0.00000
     10       8.7313     -0.00000
     11      13.1359      0.00000
     12      15.3321      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
 -5.306  -0.126  -0.079   0.189  -0.024  -5.852  -0.124  -0.077
 -0.126  -5.413   0.111   0.119  -0.172  -0.124  -5.958   0.109
 -0.079   0.111  -5.405  -0.084  -0.010  -0.077   0.109  -5.949
  0.189   0.119  -0.084  -5.387  -0.066   0.186   0.117  -0.082
 -0.024  -0.172  -0.010  -0.066  -5.311  -0.024  -0.169  -0.009
 -5.852  -0.124  -0.077   0.186  -0.024  -6.356  -0.122  -0.075
 -0.124  -5.958   0.109   0.117  -0.169  -0.122  -6.460   0.108
 -0.077   0.109  -5.949  -0.082  -0.009  -0.075   0.108  -6.450
  0.186   0.117  -0.082  -5.933  -0.064   0.183   0.116  -0.081
 -0.024  -0.169  -0.009  -0.064  -5.857  -0.024  -0.166  -0.008
 -0.021  -0.036   0.011   0.024  -0.006  -0.021  -0.038   0.011
 -0.036  -0.061   0.020   0.043  -0.012  -0.037  -0.065   0.020
  0.090   0.155   0.053  -0.018   0.110   0.091   0.156   0.052
 -0.018  -0.133   0.158   0.095  -0.008  -0.019  -0.135   0.158
 -0.114  -0.018  -0.037   0.140   0.070  -0.115  -0.019  -0.037
  0.095   0.163   0.060  -0.015   0.119   0.096   0.166   0.059
 -0.015  -0.138   0.172   0.099  -0.006  -0.016  -0.141   0.173
 -0.123  -0.015  -0.043   0.151   0.078  -0.124  -0.016  -0.042
 total augmentation occupancy for first ion, spin component:           1
  3.363  -0.503   0.609  -0.339  -0.765  -3.479   0.659  -0.863   0.495   0.668  -0.473   0.169   0.016  -0.359   0.233  -0.088
 -0.503   3.095  -0.088   0.695   0.480   0.653  -2.823   0.146  -0.904  -0.634  -0.438   0.321  -0.158  -0.177  -0.379  -0.127
  0.609  -0.088   3.135  -0.670  -0.321  -0.860   0.161  -3.725   0.474   0.163   0.429  -0.076  -0.306  -0.357   0.294   0.002
 -0.339   0.695  -0.670   3.050   0.828   0.497  -0.897   0.475  -3.330  -0.932   0.635  -0.169  -0.318   0.134  -0.338   0.074
 -0.765   0.480  -0.321   0.828   3.218   0.672  -0.614   0.178  -0.925  -3.768  -0.384   0.040  -0.191  -0.094  -0.429  -0.071
 -3.479   0.653  -0.860   0.497   0.672   5.047  -0.783   1.062  -0.720  -0.573   0.668  -0.261  -0.096   0.402  -0.128   0.191
  0.659  -2.823   0.161  -0.897  -0.614  -0.783   4.113  -0.229   1.083   0.734   0.705  -0.519  -0.006   0.340   0.417   0.314
 -0.863   0.146  -3.725   0.475   0.178   1.062  -0.229   5.638  -0.311  -0.132  -0.563   0.130   0.316   0.272  -0.275   0.009
  0.495  -0.904   0.474  -3.330  -0.925  -0.720   1.083  -0.311   5.071   0.960  -0.853   0.278   0.375  -0.219   0.223  -0.135
  0.668  -0.634   0.163  -0.932  -3.768  -0.573   0.734  -0.132   0.960   5.775   0.468  -0.042   0.119   0.121   0.383   0.163
 -0.473  -0.438   0.429   0.635  -0.384   0.668   0.705  -0.563  -0.853   0.468   2.731  -0.359  -0.132   0.256   0.131   0.090
  0.169   0.321  -0.076  -0.169   0.040  -0.261  -0.519   0.130   0.278  -0.042  -0.359   0.189   0.089  -0.130  -0.073  -0.104
  0.016  -0.158  -0.306  -0.318  -0.191  -0.096  -0.006   0.316   0.375   0.119  -0.132   0.089   0.396   0.010   0.003  -0.092
 -0.359  -0.177  -0.357   0.134  -0.094   0.402   0.340   0.272  -0.219   0.121   0.256  -0.130   0.010   0.346   0.005   0.064
  0.233  -0.379   0.294  -0.338  -0.429  -0.128   0.417  -0.275   0.223   0.383   0.131  -0.073   0.003   0.005   0.351   0.041
 -0.088  -0.127   0.002   0.074  -0.071   0.191   0.314   0.009  -0.135   0.163   0.090  -0.104  -0.092   0.064   0.041   0.086
  0.089   0.203  -0.069  -0.104   0.014  -0.145  -0.377   0.205   0.226  -0.040  -0.118   0.127   0.061  -0.106  -0.053  -0.079
  0.075   0.097  -0.014  -0.069   0.005  -0.188  -0.155   0.001   0.202   0.037  -0.066   0.073   0.041  -0.051  -0.042  -0.046


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


    CHARGE:  cpu time      0.0058: real time      0.0058
    FORLOC:  cpu time      0.0001: real time      0.0001
    FORNL :  cpu time      0.0449: real time      0.0449
    STRESS:  cpu time      0.1298: real time      0.1298
    FORCOR:  cpu time      0.0017: real time      0.0017
    FORHAR:  cpu time      0.0004: real time      0.0004
    MIXING:  cpu time      0.0002: real time      0.0002
    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   125.53064   125.53064   125.53064
  Ewald    -160.38529  -293.48579  -530.16839    51.50100    -6.90340  -163.51228
  Hartree   218.02076   171.29657   -17.17407    46.89043    53.81847  -122.42968
  E(xc)     -82.30539   -81.88059   -82.18062     0.26089     0.95646    -0.25623
  Local    -259.40367   -88.96042   343.48674  -105.60571   -69.84592   292.22833
  n-local   -64.29405   -65.63596   -65.79896     1.38511     1.62262    -0.89518
  augment    71.21286    71.61780    69.67776     2.57045     6.02057    -2.67836
  Kinetic   162.81660   163.90714   164.02245     1.98550     5.03041    -0.97468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.19245     2.38939     7.39556    -1.01233    -9.30079     1.48193
  in kB     814.25592   173.82926   538.03026   -73.64768  -676.63688   107.81102
  external pressure =      508.71 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      200.00
  volume of cell :       22.02
      direct lattice vectors                 reciprocal lattice vectors
     1.786442352  0.430954677 -0.672978087     0.559771771  0.000000000  0.000000000
     0.000000000  2.289660537  0.901882570    -0.105358964  0.436745965  0.000000000
     0.000000000  0.000000000  5.384120220     0.087616088 -0.073158391  0.185731365

  length of vectors
     1.957037996  2.460881457  5.384120220     0.559771771  0.449274470  0.218001993


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.173E+03 -.183E+03 0.341E+03   -.189E+03 0.206E+03 -.368E+03   0.956E+01 -.151E+02 0.158E+02   -.744E-02 0.114E-01 -.144E-01
   -.173E+03 0.183E+03 -.341E+03   0.189E+03 -.206E+03 0.368E+03   -.956E+01 0.151E+02 -.158E+02   0.755E-02 -.115E-01 0.146E-01
 -----------------------------------------------------------------------------------------------
   -.292E-02 0.917E-03 -.642E-02   0.000E+00 0.000E+00 0.000E+00   0.178E-14 0.000E+00 0.000E+00   0.109E-03 -.118E-03 0.197E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.55136      0.77909      1.41028        -6.572522      8.055117    -12.036924
      0.39735      1.69845      4.07179         6.572522     -8.055117     12.036924
 -----------------------------------------------------------------------------------
    total drift:                               -0.002808      0.000799     -0.006224


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.28190239 eV

  energy  without entropy=      -10.27816066  energy(sigma->0) =      -10.28065515
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.1970470E+00 0.197E+00
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.2319942E+02-0.232E+02


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


    POTLOK:  cpu time      0.0061: real time      0.0061


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


 Steepest descent step on ions:
 trial-energy change:    0.197047  1 .order    0.189672   -0.115212    0.494557
  (g-gl).g = 0.115E+00      g.g   = 0.115E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.000E+00   g(Stress)= 0.115E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.17831  (harmonic =   0.18894) maximal distance =0.00000000
 next E    =   -10.489179   (d E  =  -0.01023)


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


     LOOP+:  cpu time      0.6876: real time      0.6890
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    31633. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        270. kBytes
   fftplans  :        196. kBytes
   grid      :        317. kBytes
   one-center:         31. kBytes
   wavefun   :        819. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        2.031
                            User time (sec):        1.932
                          System time (sec):        0.099
                         Elapsed time (sec):        4.851
  
                   Maximum memory used (kb):       38080.
                   Average memory used (kb):          N/A
  
                          Minor page faults:         9598
                          Major page faults:            0
                 Voluntary context switches:          261
