 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2024.05.27  12:13:52
 running on    2 total cores
 distrk:  each k-point on    2 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    2 groups


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


 INCAR:
   ENCUT = 500.000000
   POTIM = 0.100000
   PSTRESS = 0.001000
   SIGMA = 0.100000
   EDIFF = 1.00e-06
   EDIFFG = -1.00e-03
   ALGO = normal
   GGA = PE
   PREC = accurate
   IALGO = 48
   IBRION = 2
   ISIF = 3
   ISMEAR = 0
   ISTART = 0
   ISYM = 2
   NPAR = 4
   NSIM = 4
   NSW = 300
   LCHARG = .FALSE.
   LPLANE = .TRUE.
   LWAVE = .FALSE.
   LREAL = .FALSE.

 POTCAR:    PAW_PBE C 08Apr2002                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The value NPAR = 4 specified in the INCAR file was overwritten,         |
|     because it was not compatible with the 2 processes available:           |
|     NPAR = 2                                                                |
|     was used instead, please check that this makes sense for your           |
|     machine.                                                                |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE C 08Apr2002                   
   SHA256 =  253f7b50bb8d59471dbedb8285d89021f4a42ed1a2c5d38a03a736e69125dd95 C/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0076 (will be added to EATOM!!)
 
 
 POSCAR:  C
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.125  0.125  0.625-   2 1.54   4 1.54   6 1.54   8 1.54
   2  0.375  0.375  0.875-   1 1.54   3 1.54   5 1.54   7 1.54
   3  0.125  0.625  0.125-   2 1.54   4 1.54   6 1.54   8 1.54
   4  0.375  0.875  0.375-   1 1.54   3 1.54   5 1.54   7 1.54
   5  0.625  0.125  0.125-   2 1.54   4 1.54   6 1.54   8 1.54
   6  0.875  0.375  0.375-   1 1.54   3 1.54   5 1.54   7 1.54
   7  0.625  0.625  0.625-   2 1.54   4 1.54   6 1.54   8 1.54
   8  0.875  0.875  0.875-   1 1.54   3 1.54   5 1.54   7 1.54
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     3.5607451100
  
  Lattice vectors:
  
 A1 = (   3.5607451100,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.5607451100,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.5607451100)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.5607451100
  
  Lattice vectors:
  
 A1 = (   1.7803725550,  -1.7803725550,   0.0000000000)
 A2 = (   1.7803725550,   0.0000000000,   1.7803725550)
 A3 = (   0.0000000000,  -1.7803725550,   1.7803725550)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_3v.
 The point group associated with its full space group is O_h .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.5607451100
  
  Lattice vectors:
  
 A1 = (   1.7803725550,  -1.7803725550,   0.0000000000)
 A2 = (   1.7803725550,   0.0000000000,   1.7803725550)
 A3 = (   0.0000000000,  -1.7803725550,   1.7803725550)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_3v.
 The point group associated with its full space group is O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof  6 operations are pure point group operations),
 and found     4 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      11.2866

  direct lattice vectors                    reciprocal lattice vectors
     1.780372555 -1.780372555  0.000000000     0.280840096 -0.280840096 -0.280840096
     1.780372555  0.000000000  1.780372555     0.280840096  0.280840096  0.280840096
     0.000000000 -1.780372555  1.780372555    -0.280840096 -0.280840096  0.280840096

  length of vectors
     2.517827013  2.517827013  2.517827013     0.486429316  0.486429316  0.486429316

  position of ions in fractional coordinates (direct lattice)
     0.375000000  0.875000000  0.375000000
     0.125000000  0.625000000  0.125000000

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    4    4    4

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.070210024  0.000000000  0.000000000     0.250000000  0.000000000  0.000000000
     0.000000000  0.070210024  0.000000000     0.000000000  0.250000000  0.000000000
     0.000000000  0.000000000  0.070210024     0.000000000  0.000000000  0.250000000

  Length of vectors
     0.070210024  0.070210024  0.070210024

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.500000000  0.500000000  0.500000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.125000  0.125000      8.000000
  0.375000  0.125000  0.125000     24.000000
  0.375000  0.375000  0.125000     24.000000
  0.375000  0.375000  0.375000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.035105  0.035105  0.035105      8.000000
  0.105315  0.035105  0.035105     24.000000
  0.105315  0.105315  0.035105     24.000000
  0.105315  0.105315  0.105315      8.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=     22
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   5937
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               8
   NGX,Y,Z   is equivalent  to a cutoff of  13.07, 13.07, 13.07 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.15, 26.15, 26.15 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.   6.49  6.49  6.49*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.1E-02   stopping-criterion for IOM
   NSW    =    300    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    300    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   =      3    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  = 0.1000    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 = 0.63E+47 mass=  -0.290E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      32.0000    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
   ISMEAR =     0;   SIGMA  =   0.10  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 =  0.11E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.64        38.08
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.459656  2.758350 28.988525  2.130596
  Thomas-Fermi vector in A             =   2.576198
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      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

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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
 
 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



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


 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            6
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      500.00
  volume of cell :       45.15
      direct lattice vectors                 reciprocal lattice vectors
     3.560745110  0.000000000  0.000000000     0.280840096  0.000000000  0.000000000
     0.000000000  3.560745110  0.000000000     0.000000000  0.280840096  0.000000000
     0.000000000  0.000000000  3.560745110     0.000000000  0.000000000  0.280840096

  length of vectors
     3.560745110  3.560745110  3.560745110     0.280840096  0.280840096  0.280840096


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.03510501  0.03510501  0.03510501       0.125
   0.10531504  0.03510501  0.03510501       0.375
   0.10531504  0.10531504  0.03510501       0.375
   0.10531504  0.10531504  0.10531504       0.125
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.12500000  0.12500000  0.12500000       0.125
   0.37500000  0.12500000  0.12500000       0.375
   0.37500000  0.37500000  0.12500000       0.375
   0.37500000  0.37500000  0.37500000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.12500000  0.12500000  0.62500000
   0.37500000  0.37500000  0.87500000
   0.12500000  0.62500000  0.12500000
   0.37500000  0.87500000  0.37500000
   0.62500000  0.12500000  0.12500000
   0.87500000  0.37500000  0.37500000
   0.62500000  0.62500000  0.62500000
   0.87500000  0.87500000  0.87500000
 
 position of ions in cartesian coordinates  (Angst):
   0.44509314  0.44509314  2.22546569
   1.33527942  1.33527942  3.11565197
   0.44509314  2.22546569  0.44509314
   1.33527942  3.11565197  1.33527942
   2.22546569  0.44509314  0.44509314
   3.11565197  1.33527942  1.33527942
   2.22546569  2.22546569  2.22546569
   3.11565197  3.11565197  3.11565197
 


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


 k-point   1 :   0.1250 0.1250 0.1250  plane waves:    1153
 k-point   2 :   0.3750 0.1250 0.1250  plane waves:    1148
 k-point   3 :   0.3750 0.3750 0.1250  plane waves:    1154
 k-point   4 :   0.3750 0.3750 0.3750  plane waves:    1124

 maximum and minimum number of plane-waves per node :      1154     1124

 maximum number of plane-waves:      1154
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -6   IYMIN=   -6   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    39668. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        443. kBytes
   fftplans  :       3139. kBytes
   grid      :       5205. kBytes
   one-center:         24. kBytes
   wavefun   :        857. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   2197 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      32.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         2714 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.498
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0010: real time    0.0010


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


    POTLOK:  cpu time    0.0334: real time    0.0334
    SETDIJ:  cpu time    0.0038: real time    0.0038
     EDDAV:  cpu time    0.1076: real time    0.1076
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.1454: real time    0.1454

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.7464784E+02  (-0.1675593E+04)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.45215254
  Ewald energy   TEWEN  =     -1394.20255771
  -Hartree energ DENC   =       -70.01144238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.74920565
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.02064090
  eigenvalues    EBANDS =       140.04899774
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        74.64784185 eV

  energy without entropy =       74.66848275  energy(sigma->0) =       74.65816230


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




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


     EDDAV:  cpu time    0.1477: real time    0.1477
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1479: real time    0.1479

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.1459301E+03  (-0.1394705E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.45215254
  Ewald energy   TEWEN  =     -1394.20255771
  -Hartree energ DENC   =       -70.01144238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.74920565
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.90172825
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -71.28224324 eV

  energy without entropy =      -71.28224324  energy(sigma->0) =      -71.28224324


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




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


     EDDAV:  cpu time    0.1454: real time    0.1457
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1456: real time    0.1459

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.4006104E+01  (-0.3996222E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.45215254
  Ewald energy   TEWEN  =     -1394.20255771
  -Hartree energ DENC   =       -70.01144238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.74920565
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -9.90783206
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.28834705 eV

  energy without entropy =      -75.28834705  energy(sigma->0) =      -75.28834705


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




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


     EDDAV:  cpu time    0.1641: real time    0.1645
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1643: real time    0.1647

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.4353739E-01  (-0.4347225E-01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.45215254
  Ewald energy   TEWEN  =     -1394.20255771
  -Hartree energ DENC   =       -70.01144238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.74920565
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -9.95136946
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.33188444 eV

  energy without entropy =      -75.33188444  energy(sigma->0) =      -75.33188444


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




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


     EDDAV:  cpu time    0.1661: real time    0.1662
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0218: real time    0.0219
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1891: real time    0.1892

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.6895125E-03  (-0.6892709E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8039691 magnetization 

 Broyden mixing:
  rms(total) = 0.11207E+01    rms(broyden)= 0.11206E+01
  rms(prec ) = 0.23460E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.45215254
  Ewald energy   TEWEN  =     -1394.20255771
  -Hartree energ DENC   =       -70.01144238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.74920565
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -9.95205897
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.33257396 eV

  energy without entropy =      -75.33257396  energy(sigma->0) =      -75.33257396


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




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


    POTLOK:  cpu time    0.0480: real time    0.0480
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    0.1476: real time    0.1476
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0223: real time    0.0223
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.2250: real time    0.2250

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1946276E+01  (-0.1351522E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7848243 magnetization 

 Broyden mixing:
  rms(total) = 0.67118E+00    rms(broyden)= 0.67118E+00
  rms(prec ) = 0.12963E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3374
  2.3374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.45215254
  Ewald energy   TEWEN  =     -1394.20255771
  -Hartree energ DENC   =       -85.33707745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.12024518
  PAW double counting   =      1519.12767925    -1524.16756282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.43345005
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.38629758 eV

  energy without entropy =      -73.38629758  energy(sigma->0) =      -73.38629758


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




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


    POTLOK:  cpu time    0.0493: real time    0.0493
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    0.1364: real time    0.1365
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0223: real time    0.0223
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.2152: real time    0.2152

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.6549482E+00  (-0.1559326E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7637641 magnetization 

 Broyden mixing:
  rms(total) = 0.15199E+00    rms(broyden)= 0.15196E+00
  rms(prec ) = 0.18114E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2816
  2.0030  2.5601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.45215254
  Ewald energy   TEWEN  =     -1394.20255771
  -Hartree energ DENC   =      -105.18538807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.94025279
  PAW double counting   =      2756.73096540    -2762.23505990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        25.58091218
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.73134939 eV

  energy without entropy =      -72.73134939  energy(sigma->0) =      -72.73134939


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




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


    POTLOK:  cpu time    0.0491: real time    0.0491
    SETDIJ:  cpu time    0.0059: real time    0.0059
     EDDAV:  cpu time    0.1615: real time    0.1617
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0225: real time    0.0225
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.2403: real time    0.2405

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.6240825E-02  (-0.2847808E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7642801 magnetization 

 Broyden mixing:
  rms(total) = 0.74975E-02    rms(broyden)= 0.74828E-02
  rms(prec ) = 0.12978E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9826
  1.3180  2.5076  2.1221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.45215254
  Ewald energy   TEWEN  =     -1394.20255771
  -Hartree energ DENC   =      -105.41553513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.98296329
  PAW double counting   =      3106.15078704    -3111.53201414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        25.63924052
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.73759021 eV

  energy without entropy =      -72.73759021  energy(sigma->0) =      -72.73759021


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




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


    POTLOK:  cpu time    0.0492: real time    0.0493
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    0.1509: real time    0.1509
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0224: real time    0.0224
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.2299: real time    0.2299

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.1322125E-03  (-0.3923056E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7640995 magnetization 

 Broyden mixing:
  rms(total) = 0.33217E-02    rms(broyden)= 0.33206E-02
  rms(prec ) = 0.54479E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2162
  1.0647  3.1596  2.6049  2.0357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.45215254
  Ewald energy   TEWEN  =     -1394.20255771
  -Hartree energ DENC   =      -105.28881107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.97210051
  PAW double counting   =      3104.87394374    -3110.24629689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        25.51437308
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.73772242 eV

  energy without entropy =      -72.73772242  energy(sigma->0) =      -72.73772242


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




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


    POTLOK:  cpu time    0.0489: real time    0.0490
    SETDIJ:  cpu time    0.0059: real time    0.0059
     EDDAV:  cpu time    0.1730: real time    0.1732
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0224: real time    0.0224
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.2517: real time    0.2521

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.7223468E-04  (-0.6726913E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7641193 magnetization 

 Broyden mixing:
  rms(total) = 0.57511E-03    rms(broyden)= 0.57492E-03
  rms(prec ) = 0.12890E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8856
  2.8519  2.5166  2.0438  1.0080  1.0080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.45215254
  Ewald energy   TEWEN  =     -1394.20255771
  -Hartree energ DENC   =      -105.31051410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.97422887
  PAW double counting   =      3096.96039425    -3102.33144266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        25.53257076
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.73779466 eV

  energy without entropy =      -72.73779466  energy(sigma->0) =      -72.73779466


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




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


    POTLOK:  cpu time    0.0482: real time    0.0483
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    0.1329: real time    0.1329
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0213: real time    0.0213
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.2097: real time    0.2098

 eigenvalue-minimisations  :   174
 total energy-change (2. order) : 0.1343242E-05  (-0.2362299E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7640948 magnetization 

 Broyden mixing:
  rms(total) = 0.68374E-04    rms(broyden)= 0.68144E-04
  rms(prec ) = 0.93797E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0361
  2.8481  2.8481  2.5053  2.0281  1.0218  0.9650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.45215254
  Ewald energy   TEWEN  =     -1394.20255771
  -Hartree energ DENC   =      -105.33215160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.97620258
  PAW double counting   =      3098.22961934    -3103.60133399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        25.55290215
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.73779332 eV

  energy without entropy =      -72.73779332  energy(sigma->0) =      -72.73779332


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




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


    POTLOK:  cpu time    0.0485: real time    0.0486
    SETDIJ:  cpu time    0.0059: real time    0.0059
     EDDAV:  cpu time    0.1284: real time    0.1284
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1830: real time    0.1831

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.3751529E-07  (-0.1290363E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7640948 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.45215254
  Ewald energy   TEWEN  =     -1394.20255771
  -Hartree energ DENC   =      -105.33369907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.97632934
  PAW double counting   =      3098.25600311    -3103.62778063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        25.55438577
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.73779328 eV

  energy without entropy =      -72.73779328  energy(sigma->0) =      -72.73779328


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.3084       2 -45.3084       3 -45.3084       4 -45.3084       5 -45.3084
       6 -45.3084       7 -45.3084       8 -45.3084
 
 
 
 E-fermi :   9.6185     XC(G=0): -13.2762     alpha+bet :-17.7597

 Fermi energy:         9.6185096023

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3081      2.00000
      2      -4.6987      2.00000
      3      -4.6987      2.00000
      4      -4.6987      2.00000
      5      -0.8924      2.00000
      6      -0.8924      2.00000
      7      -0.8924      2.00000
      8       2.4244      2.00000
      9       2.4244      2.00000
     10       2.4244      2.00000
     11       3.8531      2.00000
     12       3.8531      2.00000
     13       3.8531      2.00000
     14       7.3791      2.00000
     15       9.1476      2.00000
     16       9.1476      2.00000
     17      14.7892      0.00000
     18      14.7892      0.00000
     19      14.7892      0.00000
     20      16.2708      0.00000
     21      16.2708      0.00000
     22      16.7051      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1608      2.00000
      2      -7.9128      2.00000
      3      -3.9523      2.00000
      4      -3.9523      2.00000
      5      -1.3958      2.00000
      6      -1.3958      2.00000
      7       1.3533      2.00000
      8       1.3533      2.00000
      9       2.2660      2.00000
     10       3.4230      2.00000
     11       3.4230      2.00000
     12       4.5605      2.00000
     13       4.6975      2.00000
     14       4.9275      2.00000
     15       6.9129      2.00000
     16       7.7670      2.00000
     17      14.9916      0.00000
     18      15.6586      0.00000
     19      17.3541      0.00000
     20      17.3541      0.00000
     21      19.1850      0.00000
     22      19.2368      0.00000

 k-point     3 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0344      2.00000
      2      -6.8565      2.00000
      3      -6.8565      2.00000
      4      -4.9923      2.00000
      5      -1.8259      2.00000
      6      -0.0755      2.00000
      7      -0.0755      2.00000
      8       2.0121      2.00000
      9       2.0295      2.00000
     10       3.5003      2.00000
     11       3.5003      2.00000
     12       5.4198      2.00000
     13       5.5798      2.00000
     14       5.7027      2.00000
     15       5.7027      2.00000
     16       7.9560      2.00000
     17      16.6692      0.00000
     18      17.7944      0.00000
     19      17.7944      0.00000
     20      17.9505      0.00000
     21      18.4825      0.00000
     22      19.4710      0.00000

 k-point     4 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9457      2.00000
      2      -5.9965      2.00000
      3      -5.9965      2.00000
      4      -5.9965      2.00000
      5      -2.7985      2.00000
      6      -2.7985      2.00000
      7      -2.7985      2.00000
      8      -0.9082      2.00000
      9       5.6379      2.00000
     10       5.6379      2.00000
     11       5.6379      2.00000
     12       6.2623      2.00000
     13       6.2623      2.00000
     14       6.2623      2.00000
     15       7.2638      2.00000
     16       7.2638      2.00000
     17      17.4408      0.00000
     18      17.4408      0.00000
     19      17.4408      0.00000
     20      18.2123      0.00000
     21      18.2123      0.00000
     22      18.5642      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
  9.429  12.521  -0.000   0.000  -0.000   0.000  -0.000   0.000
 12.521  16.626  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -3.657  -0.000  -0.000   7.163   0.000   0.000
  0.000   0.000  -0.000  -3.657   0.000   0.000   7.163  -0.000
 -0.000  -0.000  -0.000   0.000  -3.657   0.000  -0.000   7.163
  0.000   0.000   7.163   0.000   0.000 -16.124  -0.000  -0.000
 -0.000  -0.000   0.000   7.163  -0.000  -0.000 -16.124   0.000
  0.000   0.000   0.000  -0.000   7.163  -0.000   0.000 -16.124
 total augmentation occupancy for first ion, spin component:           1
  7.539  -3.342   0.000   0.000  -0.000   0.000   0.000   0.000
 -3.342   1.566   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   1.571   0.000   0.000   0.130   0.000   0.000
 -0.000  -0.000   0.000   1.571  -0.000  -0.000   0.130   0.000
 -0.000   0.000  -0.000   0.000   1.571   0.000  -0.000   0.130
  0.000  -0.000   0.130   0.000   0.000   0.012  -0.000   0.000
 -0.000   0.000   0.000   0.130  -0.000   0.000   0.012  -0.000
 -0.000   0.000   0.000  -0.000   0.130   0.000   0.000   0.012


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


    CHARGE:  cpu time    0.0212: real time    0.0212
    FORLOC:  cpu time    0.0038: real time    0.0038
    FORNL :  cpu time    0.0346: real time    0.0347
    STRESS:  cpu time    0.0813: real time    0.0813
    FORCOR:  cpu time    0.0514: real time    0.0514
    FORHAR:  cpu time    0.0147: real time    0.0148
    MIXING:  cpu time    0.0012: real time    0.0012
    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   116.45215   116.45215   116.45215
  Ewald    -464.73498  -464.73498  -464.73498    -0.00000     0.00000    -0.00000
  Hartree    35.11080    35.11080    35.11080    -0.00000    -0.00000    -0.00000
  E(xc)    -121.89446  -121.89446  -121.89446     0.00000     0.00000     0.00000
  Local     -43.65276   -43.65276   -43.65276    -0.00000    -0.00000     0.00000
  n-local   -28.80025   -29.45204   -29.02785     0.77982     0.94362     0.66822
  augment    -2.92114    -2.92114    -2.92114     0.00000     0.00000    -0.00000
  Kinetic   502.41417   516.07834   517.74165    -5.82387    -7.64800    -5.42213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.34430     1.34430     1.34430     0.00000     0.00000     0.00000
  in kB      47.70719    47.70719    47.70719     0.00000     0.00000     0.00000
  external pressure =       47.71 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       45.15
      direct lattice vectors                 reciprocal lattice vectors
     3.560745110  0.000000000  0.000000000     0.280840096  0.000000000  0.000000000
     0.000000000  3.560745110  0.000000000     0.000000000  0.280840096  0.000000000
     0.000000000  0.000000000  3.560745110     0.000000000  0.000000000  0.280840096

  length of vectors
     3.560745110  3.560745110  3.560745110     0.280840096  0.280840096  0.280840096


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.194E-13 0.105E-12 0.191E-12   0.142E-13 0.000E+00 0.000E+00   0.509E-16 0.303E-16 -.326E-16   0.110E-14 0.203E-14 0.208E-14
   0.916E-14 0.119E-12 0.160E-12   0.132E-13 0.209E-13 0.713E-14   -.237E-16 0.991E-16 0.365E-16   0.936E-14 -.518E-14 -.368E-14
   0.132E-13 0.129E-12 0.163E-12   0.000E+00 -.711E-14 -.213E-13   0.642E-16 -.282E-16 -.187E-16   0.121E-14 0.470E-14 0.353E-14
   0.613E-14 0.115E-12 0.155E-12   -.106E-14 0.142E-13 -.146E-13   0.401E-16 0.833E-16 0.465E-16   0.998E-14 -.259E-14 -.483E-14
   0.409E-13 0.283E-12 -.139E-12   0.000E+00 -.142E-13 0.142E-13   -.162E-16 -.283E-16 -.191E-16   -.555E-14 0.121E-14 0.424E-14
   0.388E-13 -.584E-12 0.286E-12   0.707E-14 0.619E-14 0.209E-13   -.393E-16 0.569E-16 0.905E-17   -.119E-14 -.662E-14 -.524E-14
   0.655E-13 -.345E-13 -.500E-12   -.213E-13 -.213E-13 -.711E-14   -.538E-17 -.113E-16 -.331E-16   -.619E-14 0.555E-14 0.302E-14
   0.376E-13 -.937E-12 -.932E-13   -.141E-13 -.361E-16 0.764E-18   -.170E-16 0.555E-16 0.611E-16   -.244E-14 -.321E-14 -.351E-14
 -----------------------------------------------------------------------------------------------
   0.231E-12 -.805E-12 0.224E-12   -.201E-14 -.137E-14 -.707E-15   0.536E-16 0.257E-15 0.496E-16   0.629E-14 -.411E-14 -.439E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.44509      0.44509      2.22547        -0.000000      0.000000     -0.000000
      1.33528      1.33528      3.11565        -0.000000      0.000000      0.000000
      0.44509      2.22547      0.44509        -0.000000     -0.000000     -0.000000
      1.33528      3.11565      1.33528         0.000000      0.000000      0.000000
      2.22547      0.44509      0.44509        -0.000000     -0.000000     -0.000000
      3.11565      1.33528      1.33528         0.000000     -0.000000      0.000000
      2.22547      2.22547      2.22547        -0.000000     -0.000000     -0.000000
      3.11565      3.11565      3.11565         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -72.73779328 eV

  energy  without entropy=      -72.73779328  energy(sigma->0) =      -72.73779328
  enthalpy is  TOTEN    =       -72.73776510 eV   P V=        0.00002818



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


    POTLOK:  cpu time    0.0543: real time    0.0544


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




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


    WAVPRE:  cpu time    0.0098: real time    0.0098
    FEWALD:  cpu time    0.0006: real time    0.0006
    GENKIN:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.0067: real time    0.0067
     LOOP+:  cpu time    2.6367: real time    2.6384


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


    POTLOK:  cpu time    0.0488: real time    0.0488
    SETDIJ:  cpu time    0.0060: real time    0.0060
     EDDAV:  cpu time    0.1506: real time    0.1506
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0213: real time    0.0213
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.2280: real time    0.2280

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.5459155E-02  (-0.2655001E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7610443 magnetization 

 Broyden mixing:
  rms(total) = 0.14119E-01    rms(broyden)= 0.14109E-01
  rms(prec ) = 0.28649E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.88757951
  Ewald energy   TEWEN  =     -1391.94582363
  -Hartree energ DENC   =      -105.16232916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.80206984
  PAW double counting   =      3098.35341474    -3103.72512118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        23.85958402
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.74325247 eV

  energy without entropy =      -72.74325247  energy(sigma->0) =      -72.74325247


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




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


    POTLOK:  cpu time    0.0464: real time    0.0464
    SETDIJ:  cpu time    0.0056: real time    0.0056
     EDDAV:  cpu time    0.1650: real time    0.1650
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0224: real time    0.0225
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.2407: real time    0.2407

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.2819407E-03  (-0.4326820E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7607170 magnetization 

 Broyden mixing:
  rms(total) = 0.82987E-02    rms(broyden)= 0.82983E-02
  rms(prec ) = 0.15733E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3389
  2.3389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.88757951
  Ewald energy   TEWEN  =     -1391.94582363
  -Hartree energ DENC   =      -105.37106944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.81970073
  PAW double counting   =      3088.39074627    -3093.76026833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        24.04879096
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.74297053 eV

  energy without entropy =      -72.74297053  energy(sigma->0) =      -72.74297053


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




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


    POTLOK:  cpu time    0.0490: real time    0.0490
    SETDIJ:  cpu time    0.0060: real time    0.0060
     EDDAV:  cpu time    0.1572: real time    0.1575
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0222: real time    0.0222
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.2359: real time    0.2361

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.1283070E-03  (-0.2353367E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7605341 magnetization 

 Broyden mixing:
  rms(total) = 0.11230E-02    rms(broyden)= 0.11228E-02
  rms(prec ) = 0.12441E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4480
  0.7253  2.1707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.88757951
  Ewald energy   TEWEN  =     -1391.94582363
  -Hartree energ DENC   =      -105.61316672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.83996973
  PAW double counting   =      3073.66504644    -3079.02997276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        24.26615182
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.74284222 eV

  energy without entropy =      -72.74284222  energy(sigma->0) =      -72.74284222


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




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


    POTLOK:  cpu time    0.0489: real time    0.0489
    SETDIJ:  cpu time    0.0059: real time    0.0059
     EDDAV:  cpu time    0.1430: real time    0.1430
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1979: real time    0.1980

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.5209540E-06  (-0.2350891E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7605341 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.88757951
  Ewald energy   TEWEN  =     -1391.94582363
  -Hartree energ DENC   =      -105.60759488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.83945300
  PAW double counting   =      3074.11316165    -3079.47722473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        24.26023399
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.74284170 eV

  energy without entropy =      -72.74284170  energy(sigma->0) =      -72.74284170


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.3783       2 -45.3783       3 -45.3783       4 -45.3783       5 -45.3783
       6 -45.3783       7 -45.3783       8 -45.3783
 
 
 
 E-fermi :   9.5434     XC(G=0): -13.2518     alpha+bet :-17.6736

 Fermi energy:         9.5433977849

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3145      2.00000
      2      -4.7288      2.00000
      3      -4.7288      2.00000
      4      -4.7288      2.00000
      5      -0.9373      2.00000
      6      -0.9373      2.00000
      7      -0.9373      2.00000
      8       2.3891      2.00000
      9       2.3891      2.00000
     10       2.3891      2.00000
     11       3.8105      2.00000
     12       3.8105      2.00000
     13       3.8105      2.00000
     14       7.3177      2.00000
     15       9.0807      2.00000
     16       9.0807      2.00000
     17      14.7073      0.00000
     18      14.7073      0.00000
     19      14.7073      0.00000
     20      16.1827      0.00000
     21      16.1827      0.00000
     22      16.6098      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1711      2.00000
      2      -7.9310      2.00000
      3      -3.9885      2.00000
      4      -3.9885      2.00000
      5      -1.4348      2.00000
      6      -1.4348      2.00000
      7       1.3200      2.00000
      8       1.3200      2.00000
      9       2.2162      2.00000
     10       3.3836      2.00000
     11       3.3836      2.00000
     12       4.5104      2.00000
     13       4.6447      2.00000
     14       4.8805      2.00000
     15       6.8571      2.00000
     16       7.7022      2.00000
     17      14.9068      0.00000
     18      15.5717      0.00000
     19      17.2643      0.00000
     20      17.2643      0.00000
     21      19.0757      0.00000
     22      19.1228      0.00000

 k-point     3 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0487      2.00000
      2      -6.8792      2.00000
      3      -6.8792      2.00000
      4      -5.0253      2.00000
      5      -1.8552      2.00000
      6      -0.1134      2.00000
      7      -0.1134      2.00000
      8       1.9682      2.00000
      9       1.9892      2.00000
     10       3.4539      2.00000
     11       3.4539      2.00000
     12       5.3675      2.00000
     13       5.5293      2.00000
     14       5.6512      2.00000
     15       5.6512      2.00000
     16       7.8939      2.00000
     17      16.5812      0.00000
     18      17.7018      0.00000
     19      17.7018      0.00000
     20      17.8563      0.00000
     21      18.3782      0.00000
     22      19.3636      0.00000

 k-point     4 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9646      2.00000
      2      -6.0260      2.00000
      3      -6.0260      2.00000
      4      -6.0260      2.00000
      5      -2.8215      2.00000
      6      -2.8215      2.00000
      7      -2.8215      2.00000
      8      -0.9410      2.00000
      9       5.5829      2.00000
     10       5.5829      2.00000
     11       5.5829      2.00000
     12       6.2085      2.00000
     13       6.2085      2.00000
     14       6.2085      2.00000
     15       7.2050      2.00000
     16       7.2050      2.00000
     17      17.3498      0.00000
     18      17.3498      0.00000
     19      17.3498      0.00000
     20      18.1201      0.00000
     21      18.1201      0.00000
     22      18.4331      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
  9.433  12.527  -0.000   0.000  -0.000   0.000  -0.000   0.000
 12.527  16.633  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -3.661  -0.000  -0.000   7.171   0.000   0.000
  0.000   0.000  -0.000  -3.661   0.000   0.000   7.171  -0.000
 -0.000  -0.000  -0.000   0.000  -3.661   0.000  -0.000   7.171
  0.000   0.000   7.171   0.000   0.000 -16.140  -0.000  -0.000
 -0.000  -0.000   0.000   7.171  -0.000  -0.000 -16.140   0.000
  0.000   0.000   0.000  -0.000   7.171  -0.000   0.000 -16.140
 total augmentation occupancy for first ion, spin component:           1
  7.492  -3.314  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -3.314   1.550  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   1.566  -0.000  -0.000   0.129  -0.000   0.000
 -0.000  -0.000  -0.000   1.566   0.000  -0.000   0.129  -0.000
 -0.000  -0.000   0.000   0.000   1.566  -0.000  -0.000   0.129
  0.000   0.000   0.129   0.000   0.000   0.012   0.000   0.000
  0.000  -0.000  -0.000   0.129  -0.000   0.000   0.012  -0.000
  0.000   0.000  -0.000  -0.000   0.129   0.000   0.000   0.012


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


    CHARGE:  cpu time    0.0227: real time    0.0227
    FORLOC:  cpu time    0.0040: real time    0.0040
    FORNL :  cpu time    0.0354: real time    0.0354
    STRESS:  cpu time    0.0843: real time    0.0844
    FORCOR:  cpu time    0.0513: real time    0.0513
    FORHAR:  cpu time    0.0140: real time    0.0140
    MIXING:  cpu time    0.0010: real time    0.0010
    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   115.88758   115.88758   115.88758
  Ewald    -463.98273  -463.98273  -463.98273     0.00000    -0.00000    -0.00000
  Hartree    35.20178    35.20178    35.20178    -0.00000    -0.00000    -0.00000
  E(xc)    -121.75939  -121.75939  -121.75939     0.00000     0.00000     0.00000
  Local     -43.98459   -43.98459   -43.98459    -0.00000    -0.00000     0.00000
  n-local   -28.59776   -29.25094   -28.80912     0.78295     0.94819     0.67234
  augment    -2.90158    -2.90158    -2.90158     0.00000     0.00000     0.00000
  Kinetic   501.54012   515.16857   516.76451    -5.81970    -7.64471    -5.42118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.73285     0.73285     0.73285    -0.00000     0.00000    -0.00000
  in kB      25.88175    25.88175    25.88175    -0.00000     0.00000    -0.00000
  external pressure =       25.88 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       45.37
      direct lattice vectors                 reciprocal lattice vectors
     3.566518075  0.000000000  0.000000000     0.280385513 -0.000000000  0.000000000
     0.000000000  3.566518075 -0.000000000    -0.000000000  0.280385513 -0.000000000
    -0.000000000  0.000000000  3.566518075    -0.000000000  0.000000000  0.280385513

  length of vectors
     3.566518075  3.566518075  3.566518075     0.280385513  0.280385513  0.280385513


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.176E-13 0.109E-12 0.187E-12   0.782E-13 0.355E-13 0.711E-14   -.187E-16 -.129E-15 0.261E-16   -.770E-14 0.426E-14 -.172E-14
   0.639E-14 0.107E-12 0.162E-12   0.428E-13 0.132E-13 0.295E-16   -.550E-16 0.329E-16 -.363E-16   0.126E-14 0.489E-15 0.240E-14
   0.806E-14 0.129E-12 0.164E-12   0.355E-13 0.284E-13 0.711E-14   0.335E-16 -.591E-16 0.196E-16   -.714E-14 -.348E-14 -.487E-15
   0.981E-14 0.108E-12 0.159E-12   -.783E-15 0.711E-14 -.138E-14   -.642E-16 -.149E-16 -.436E-16   0.302E-14 -.203E-15 0.260E-15
   0.394E-13 0.289E-12 -.135E-12   0.000E+00 -.711E-14 0.000E+00   -.152E-16 -.220E-16 -.155E-16   0.763E-14 0.277E-14 -.147E-14
   0.510E-13 -.595E-12 0.287E-12   -.355E-13 -.289E-13 -.770E-14   0.838E-18 -.167E-17 -.892E-17   0.112E-14 0.195E-14 0.106E-14
   0.516E-13 -.310E-13 -.504E-12   -.355E-13 -.142E-13 0.000E+00   0.397E-17 -.727E-16 0.614E-16   0.869E-14 -.185E-14 -.346E-14
   0.440E-13 -.943E-12 -.908E-13   -.711E-13 -.356E-13 -.700E-14   -.763E-16 0.235E-17 0.542E-16   -.139E-16 0.660E-15 0.158E-14
 -----------------------------------------------------------------------------------------------
   0.228E-12 -.828E-12 0.230E-12   0.135E-13 -.156E-14 -.183E-14   -.191E-15 -.264E-15 0.569E-16   0.685E-14 0.461E-14 -.183E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.44581      0.44581      2.22907         0.000000      0.000000     -0.000000
      1.33744      1.33744      3.12070         0.000000     -0.000000     -0.000000
      0.44581      2.22907      0.44581        -0.000000      0.000000      0.000000
      1.33744      3.12070      1.33744         0.000000      0.000000      0.000000
      2.22907      0.44581      0.44581        -0.000000     -0.000000     -0.000000
      3.12070      1.33744      1.33744        -0.000000     -0.000000     -0.000000
      2.22907      2.22907      2.22907        -0.000000      0.000000     -0.000000
      3.12070      3.12070      3.12070         0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -72.74284170 eV

  energy  without entropy=      -72.74284170  energy(sigma->0) =      -72.74284170
  enthalpy is  TOTEN    =       -72.74281339 eV   P V=        0.00002832

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.5048286E-02-0.505E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.2256734E+01 0.226E+01


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


    POTLOK:  cpu time    0.0544: real time    0.0544


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


 Steepest descent step on ions:
 trial-energy change:   -0.005048  1 .order   -0.005051   -0.006538   -0.003564
  (g-gl).g = 0.654E-02      g.g   = 0.654E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.364E-59   g(Stress)= 0.654E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   2.19851  (harmonic =   2.19851) maximal distance =0.00000000
 next E    =   -72.744952   (d E  =  -0.00719)


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


    WAVPRE:  cpu time    0.0100: real time    0.0100
    FEWALD:  cpu time    0.0006: real time    0.0006
    GENKIN:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.0066: real time    0.0066
     LOOP+:  cpu time    1.1970: real time    1.1975


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


    POTLOK:  cpu time    0.0487: real time    0.0487
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    0.1457: real time    0.1457
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0226: real time    0.0227
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2241: real time    0.2241

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2753591E-02  (-0.3812646E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7569175 magnetization 

 Broyden mixing:
  rms(total) = 0.16915E-01    rms(broyden)= 0.16903E-01
  rms(prec ) = 0.34313E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.21573258
  Ewald energy   TEWEN  =     -1389.25071868
  -Hartree energ DENC   =      -105.40180432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.63114565
  PAW double counting   =      3075.10465598    -3080.46656097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        22.23458056
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.74559581 eV

  energy without entropy =      -72.74559581  energy(sigma->0) =      -72.74559581


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




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


    POTLOK:  cpu time    0.0479: real time    0.0480
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    0.1559: real time    0.1559
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0213: real time    0.0213
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.2321: real time    0.2322

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.4048985E-03  (-0.6227801E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7565222 magnetization 

 Broyden mixing:
  rms(total) = 0.99389E-02    rms(broyden)= 0.99383E-02
  rms(prec ) = 0.18840E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3376
  2.3376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.21573258
  Ewald energy   TEWEN  =     -1389.25071868
  -Hartree energ DENC   =      -105.65237643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.65231186
  PAW double counting   =      3063.27342919    -3068.63278741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        22.46184459
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.74519092 eV

  energy without entropy =      -72.74519092  energy(sigma->0) =      -72.74519092


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




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


    POTLOK:  cpu time    0.0469: real time    0.0469
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    0.1535: real time    0.1536
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0224: real time    0.0224
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.2298: real time    0.2299

 eigenvalue-minimisations  :   206
 total energy-change (2. order) : 0.1832684E-03  (-0.3389219E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7563033 magnetization 

 Broyden mixing:
  rms(total) = 0.13361E-02    rms(broyden)= 0.13359E-02
  rms(prec ) = 0.14809E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4486
  0.7268  2.1704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.21573258
  Ewald energy   TEWEN  =     -1389.25071868
  -Hartree energ DENC   =      -105.94291626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.67664064
  PAW double counting   =      3045.78287883    -3051.13681445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        22.72281630
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.74500765 eV

  energy without entropy =      -72.74500765  energy(sigma->0) =      -72.74500765


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




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


    POTLOK:  cpu time    0.0494: real time    0.0494
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    0.1530: real time    0.1530
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2084: real time    0.2084

 eigenvalue-minimisations  :   202
 total energy-change (2. order) : 0.6582986E-06  (-0.3468128E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7563033 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.21573258
  Ewald energy   TEWEN  =     -1389.25071868
  -Hartree energ DENC   =      -105.93628273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.67602506
  PAW double counting   =      3046.31059683    -3051.66349569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        22.71576226
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.74500699 eV

  energy without entropy =      -72.74500699  energy(sigma->0) =      -72.74500699


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.4623       2 -45.4623       3 -45.4623       4 -45.4623       5 -45.4623
       6 -45.4623       7 -45.4623       8 -45.4623
 
 
 
 E-fermi :   9.4529     XC(G=0): -13.2226     alpha+bet :-17.5711

 Fermi energy:         9.4529041712

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3222      2.00000
      2      -4.7648      2.00000
      3      -4.7648      2.00000
      4      -4.7648      2.00000
      5      -0.9909      2.00000
      6      -0.9909      2.00000
      7      -0.9909      2.00000
      8       2.3471      2.00000
      9       2.3471      2.00000
     10       2.3471      2.00000
     11       3.7598      2.00000
     12       3.7598      2.00000
     13       3.7598      2.00000
     14       7.2445      2.00000
     15       9.0009      2.00000
     16       9.0009      2.00000
     17      14.6095      0.00000
     18      14.6095      0.00000
     19      14.6095      0.00000
     20      16.0775      0.00000
     21      16.0775      0.00000
     22      16.4962      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1834      2.00000
      2      -7.9527      2.00000
      3      -4.0316      2.00000
      4      -4.0316      2.00000
      5      -1.4815      2.00000
      6      -1.4815      2.00000
      7       1.2803      2.00000
      8       1.2803      2.00000
      9       2.1566      2.00000
     10       3.3366      2.00000
     11       3.3366      2.00000
     12       4.4507      2.00000
     13       4.5815      2.00000
     14       4.8243      2.00000
     15       6.7905      2.00000
     16       7.6249      2.00000
     17      14.8057      0.00000
     18      15.4679      0.00000
     19      17.1570      0.00000
     20      17.1570      0.00000
     21      18.9450      0.00000
     22      18.9915      0.00000

 k-point     3 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0659      2.00000
      2      -6.9064      2.00000
      3      -6.9064      2.00000
      4      -5.0646      2.00000
      5      -1.8903      2.00000
      6      -0.1587      2.00000
      7      -0.1587      2.00000
      8       1.9157      2.00000
      9       1.9411      2.00000
     10       3.3985      2.00000
     11       3.3985      2.00000
     12       5.3050      2.00000
     13       5.4690      2.00000
     14       5.5897      2.00000
     15       5.5897      2.00000
     16       7.8198      2.00000
     17      16.4761      0.00000
     18      17.5911      0.00000
     19      17.5911      0.00000
     20      17.7440      0.00000
     21      18.2535      0.00000
     22      19.2341      0.00000

 k-point     4 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9872      2.00000
      2      -6.0612      2.00000
      3      -6.0612      2.00000
      4      -6.0612      2.00000
      5      -2.8489      2.00000
      6      -2.8489      2.00000
      7      -2.8489      2.00000
      8      -0.9800      2.00000
      9       5.5173      2.00000
     10       5.5173      2.00000
     11       5.5173      2.00000
     12       6.1442      2.00000
     13       6.1442      2.00000
     14       6.1442      2.00000
     15       7.1348      2.00000
     16       7.1348      2.00000
     17      17.2410      0.00000
     18      17.2410      0.00000
     19      17.2410      0.00000
     20      18.0100      0.00000
     21      18.0100      0.00000
     22      18.2766      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
  9.438  12.533  -0.000   0.000  -0.000   0.000  -0.000   0.000
 12.533  16.642  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -3.666  -0.000  -0.000   7.180   0.000   0.000
  0.000   0.000  -0.000  -3.666   0.000   0.000   7.180  -0.000
 -0.000  -0.000  -0.000   0.000  -3.666   0.000  -0.000   7.180
  0.000   0.000   7.180   0.000   0.000 -16.159  -0.000  -0.000
 -0.000  -0.000   0.000   7.180  -0.000  -0.000 -16.159   0.000
  0.000   0.000   0.000  -0.000   7.180  -0.000   0.000 -16.159
 total augmentation occupancy for first ion, spin component:           1
  7.437  -3.282   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -3.282   1.533   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   1.559  -0.000   0.000   0.128   0.000  -0.000
  0.000   0.000   0.000   1.559  -0.000  -0.000   0.128  -0.000
  0.000   0.000   0.000   0.000   1.559  -0.000  -0.000   0.128
  0.000   0.000   0.128   0.000   0.000   0.012  -0.000  -0.000
  0.000   0.000   0.000   0.128  -0.000  -0.000   0.012  -0.000
  0.000   0.000  -0.000  -0.000   0.128   0.000  -0.000   0.012


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


    CHARGE:  cpu time    0.0236: real time    0.0236
    FORLOC:  cpu time    0.0042: real time    0.0042
    FORNL :  cpu time    0.0364: real time    0.0364
    STRESS:  cpu time    0.0814: real time    0.0814
    FORCOR:  cpu time    0.0494: real time    0.0494
    FORHAR:  cpu time    0.0132: real time    0.0132
    MIXING:  cpu time    0.0010: real time    0.0010
    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   115.21573   115.21573   115.21573
  Ewald    -463.08436  -463.08436  -463.08436    -0.00000    -0.00000    -0.00000
  Hartree    35.31119    35.31119    35.31119    -0.00000    -0.00000    -0.00000
  E(xc)    -121.59827  -121.59827  -121.59827     0.00000     0.00000     0.00000
  Local     -44.38179   -44.38179   -44.38179    -0.00000    -0.00000     0.00000
  n-local   -28.35512   -29.01003   -28.54711     0.78669     0.95379     0.67728
  augment    -2.87842    -2.87842    -2.87842     0.00000     0.00000     0.00000
  Kinetic   500.50041   514.08658   515.60164    -5.81495    -7.64108    -5.42035
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00955     0.00955     0.00955    -0.00000    -0.00000     0.00000
  in kB       0.33523     0.33523     0.33523    -0.00000    -0.00000     0.00000
  external pressure =        0.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       45.63
      direct lattice vectors                 reciprocal lattice vectors
     3.573437014  0.000000000  0.000000000     0.279842627 -0.000000000  0.000000000
     0.000000000  3.573437014 -0.000000000    -0.000000000  0.279842627 -0.000000000
    -0.000000000  0.000000000  3.573437014    -0.000000000  0.000000000  0.279842627

  length of vectors
     3.573437014  3.573437014  3.573437014     0.279842627  0.279842627  0.279842627


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.207E-13 0.108E-12 0.189E-12   0.711E-14 -.213E-13 -.213E-13   0.703E-16 -.100E-15 0.104E-15   0.142E-14 0.133E-14 0.149E-14
   0.227E-13 0.107E-12 0.164E-12   -.832E-14 -.102E-15 -.707E-14   -.158E-15 -.492E-16 -.108E-15   -.859E-14 0.127E-14 -.571E-14
   0.112E-13 0.128E-12 0.157E-12   0.711E-14 -.213E-13 -.213E-13   0.848E-16 -.113E-15 0.101E-15   0.216E-14 0.216E-14 0.186E-14
   0.230E-13 0.108E-12 0.155E-12   -.743E-14 0.609E-16 -.790E-14   -.271E-16 0.207E-16 -.143E-15   -.773E-14 -.125E-14 -.102E-14
   0.437E-13 0.288E-12 -.141E-12   -.711E-14 0.000E+00 0.711E-14   0.840E-16 -.125E-15 0.118E-15   -.635E-14 0.800E-16 0.231E-14
   0.367E-13 -.587E-12 0.289E-12   0.716E-14 0.232E-13 0.205E-13   -.483E-16 -.412E-17 -.164E-15   0.122E-13 0.663E-15 -.143E-15
   0.622E-13 -.277E-13 -.498E-12   -.711E-14 0.000E+00 0.711E-14   0.711E-16 -.820E-16 0.594E-16   -.688E-14 0.170E-14 0.120E-14
   0.358E-13 -.944E-12 -.947E-13   0.723E-14 0.214E-13 0.213E-13   -.388E-16 0.280E-16 -.157E-15   0.123E-13 -.647E-15 -.470E-14
 -----------------------------------------------------------------------------------------------
   0.256E-12 -.820E-12 0.221E-12   -.136E-14 0.192E-14 -.159E-14   0.383E-16 -.425E-15 -.190E-15   -.144E-14 0.531E-14 -.473E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.44668      0.44668      2.23340        -0.000000     -0.000000     -0.000000
      1.34004      1.34004      3.12676         0.000000     -0.000000      0.000000
      0.44668      2.23340      0.44668        -0.000000      0.000000     -0.000000
      1.34004      3.12676      1.34004         0.000000      0.000000      0.000000
      2.23340      0.44668      0.44668        -0.000000     -0.000000     -0.000000
      3.12676      1.34004      1.34004        -0.000000      0.000000      0.000000
      2.23340      2.23340      2.23340        -0.000000     -0.000000     -0.000000
      3.12676      3.12676      3.12676         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -72.74500699 eV

  energy  without entropy=      -72.74500699  energy(sigma->0) =      -72.74500699
  enthalpy is  TOTEN    =       -72.74497851 eV   P V=        0.00002848

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.2165122E-02-0.217E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.2695105E+01 0.270E+01


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


    POTLOK:  cpu time    0.0517: real time    0.0517


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




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


    WAVPRE:  cpu time    0.0094: real time    0.0094
    FEWALD:  cpu time    0.0006: real time    0.0006
    GENKIN:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.0064: real time    0.0064
     LOOP+:  cpu time    1.1816: real time    1.1820


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


    POTLOK:  cpu time    0.0462: real time    0.0462
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    0.1432: real time    0.1433
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0212: real time    0.0212
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.2176: real time    0.2177

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1475457E-05  (-0.8711069E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7562777 magnetization 

 Broyden mixing:
  rms(total) = 0.27168E-03    rms(broyden)= 0.27150E-03
  rms(prec ) = 0.49207E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.20692540
  Ewald energy   TEWEN  =     -1389.21531930
  -Hartree energ DENC   =      -105.93201106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.67303976
  PAW double counting   =      3047.51159259    -3052.86189580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        22.68528887
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.74500617 eV

  energy without entropy =      -72.74500617  energy(sigma->0) =      -72.74500617


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




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


    POTLOK:  cpu time    0.0457: real time    0.0457
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.1146: real time    0.1146
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1660: real time    0.1661

 eigenvalue-minimisations  :   142
 total energy-change (2. order) : 0.1460435E-06  (-0.1201904E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7562777 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.20692540
  Ewald energy   TEWEN  =     -1389.21531930
  -Hartree energ DENC   =      -105.93538612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.67332075
  PAW double counting   =      3047.30364227    -3052.65394958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        22.68838717
  atomic energy  EATOM  =      1177.18737338
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.74500603 eV

  energy without entropy =      -72.74500603  energy(sigma->0) =      -72.74500603


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.4645       2 -45.4645       3 -45.4645       4 -45.4645       5 -45.4645
       6 -45.4645       7 -45.4645       8 -45.4645
 
 
 
 E-fermi :   9.4508     XC(G=0): -13.2223     alpha+bet :-17.5698

 Fermi energy:         9.4508113973

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3224      2.00000
      2      -4.7654      2.00000
      3      -4.7654      2.00000
      4      -4.7654      2.00000
      5      -0.9918      2.00000
      6      -0.9918      2.00000
      7      -0.9918      2.00000
      8       2.3464      2.00000
      9       2.3464      2.00000
     10       2.3464      2.00000
     11       3.7589      2.00000
     12       3.7589      2.00000
     13       3.7589      2.00000
     14       7.2433      2.00000
     15       8.9995      2.00000
     16       8.9995      2.00000
     17      14.6081      0.00000
     18      14.6081      0.00000
     19      14.6081      0.00000
     20      16.0758      0.00000
     21      16.0758      0.00000
     22      16.4944      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1837      2.00000
      2      -7.9532      2.00000
      3      -4.0324      2.00000
      4      -4.0324      2.00000
      5      -1.4824      2.00000
      6      -1.4824      2.00000
      7       1.2796      2.00000
      8       1.2796      2.00000
      9       2.1556      2.00000
     10       3.3358      2.00000
     11       3.3358      2.00000
     12       4.4497      2.00000
     13       4.5805      2.00000
     14       4.8233      2.00000
     15       6.7894      2.00000
     16       7.6236      2.00000
     17      14.8042      0.00000
     18      15.4663      0.00000
     19      17.1554      0.00000
     20      17.1554      0.00000
     21      18.9429      0.00000
     22      18.9824      0.00000

 k-point     3 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0663      2.00000
      2      -6.9070      2.00000
      3      -6.9070      2.00000
      4      -5.0653      2.00000
      5      -1.8910      2.00000
      6      -0.1595      2.00000
      7      -0.1595      2.00000
      8       1.9148      2.00000
      9       1.9403      2.00000
     10       3.3976      2.00000
     11       3.3976      2.00000
     12       5.3040      2.00000
     13       5.4680      2.00000
     14       5.5887      2.00000
     15       5.5887      2.00000
     16       7.8186      2.00000
     17      16.4746      0.00000
     18      17.5895      0.00000
     19      17.5895      0.00000
     20      17.7422      0.00000
     21      18.2516      0.00000
     22      19.2311      0.00000

 k-point     4 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9877      2.00000
      2      -6.0619      2.00000
      3      -6.0619      2.00000
      4      -6.0619      2.00000
      5      -2.8494      2.00000
      6      -2.8494      2.00000
      7      -2.8494      2.00000
      8      -0.9807      2.00000
      9       5.5162      2.00000
     10       5.5162      2.00000
     11       5.5162      2.00000
     12       6.1431      2.00000
     13       6.1431      2.00000
     14       6.1431      2.00000
     15       7.1336      2.00000
     16       7.1336      2.00000
     17      17.2394      0.00000
     18      17.2394      0.00000
     19      17.2394      0.00000
     20      18.0083      0.00000
     21      18.0083      0.00000
     22      18.2744      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
  9.438  12.533  -0.000   0.000  -0.000   0.000  -0.000   0.000
 12.533  16.642  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -3.666   0.000  -0.000   7.180  -0.000   0.000
  0.000   0.000   0.000  -3.666   0.000  -0.000   7.180  -0.000
 -0.000  -0.000  -0.000   0.000  -3.666   0.000  -0.000   7.180
  0.000   0.000   7.180  -0.000   0.000 -16.160   0.000  -0.000
 -0.000  -0.000  -0.000   7.180  -0.000   0.000 -16.160   0.000
  0.000   0.000   0.000  -0.000   7.180  -0.000   0.000 -16.160
 total augmentation occupancy for first ion, spin component:           1
  7.438  -3.283  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -3.283   1.533   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   1.559  -0.000  -0.000   0.128   0.000   0.000
 -0.000   0.000   0.000   1.559   0.000   0.000   0.128  -0.000
 -0.000  -0.000   0.000  -0.000   1.559   0.000  -0.000   0.128
 -0.000   0.000   0.128  -0.000   0.000   0.012  -0.000   0.000
  0.000   0.000   0.000   0.128  -0.000  -0.000   0.012  -0.000
 -0.000   0.000   0.000  -0.000   0.128   0.000  -0.000   0.012


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


    CHARGE:  cpu time    0.0209: real time    0.0210
    FORLOC:  cpu time    0.0038: real time    0.0038
    FORNL :  cpu time    0.0337: real time    0.0337
    STRESS:  cpu time    0.0795: real time    0.0796
    FORCOR:  cpu time    0.0493: real time    0.0493
    FORHAR:  cpu time    0.0133: real time    0.0133
    MIXING:  cpu time    0.0009: real time    0.0009
    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   115.20693   115.20693   115.20693
  Ewald    -463.07256  -463.07256  -463.07256     0.00000    -0.00000     0.00000
  Hartree    35.31341    35.31341    35.31341    -0.00000    -0.00000    -0.00000
  E(xc)    -121.59547  -121.59547  -121.59547     0.00000     0.00000     0.00000
  Local     -44.38600   -44.38600   -44.38600    -0.00000     0.00000     0.00000
  n-local   -28.35235   -29.00735   -28.54412     0.78678     0.95387     0.67739
  augment    -2.87818    -2.87818    -2.87818    -0.00000    -0.00000    -0.00000
  Kinetic   500.49015   514.07558   515.58934    -5.81495    -7.64114    -5.42045
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00522     0.00522     0.00522    -0.00000     0.00000     0.00000
  in kB       0.18310     0.18310     0.18310    -0.00000     0.00000     0.00000
  external pressure =        0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       45.63
      direct lattice vectors                 reciprocal lattice vectors
     3.573528071  0.000000000  0.000000000     0.279835496 -0.000000000  0.000000000
     0.000000000  3.573528071 -0.000000000    -0.000000000  0.279835496 -0.000000000
    -0.000000000  0.000000000  3.573528071    -0.000000000  0.000000000  0.279835496

  length of vectors
     3.573528071  3.573528071  3.573528071     0.279835496  0.279835496  0.279835496


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.191E-13 0.105E-12 0.187E-12   0.000E+00 0.711E-14 -.711E-14   0.648E-16 -.352E-16 0.101E-15   0.245E-14 0.133E-13 0.876E-14
   0.178E-13 0.114E-12 0.159E-12   0.188E-14 0.130E-13 0.143E-13   -.163E-15 -.420E-16 -.104E-15   0.206E-13 -.105E-13 -.853E-14
   0.951E-14 0.127E-12 0.166E-12   0.000E+00 -.711E-14 -.213E-13   0.458E-16 -.140E-16 0.104E-15   0.245E-14 0.700E-14 0.156E-14
   0.183E-13 0.109E-12 0.157E-12   0.604E-15 0.605E-16 -.656E-15   -.155E-15 -.663E-16 -.105E-15   0.193E-13 -.862E-14 -.803E-14
   0.482E-13 0.288E-12 -.135E-12   -.711E-14 0.000E+00 0.000E+00   0.107E-15 -.491E-16 0.878E-16   0.391E-14 0.127E-13 0.132E-14
   0.358E-13 -.584E-12 0.276E-12   0.715E-14 0.584E-14 0.207E-13   -.106E-15 -.245E-16 -.104E-15   -.191E-13 -.120E-13 -.782E-14
   0.605E-13 -.287E-13 -.506E-12   -.711E-14 -.142E-13 -.142E-13   0.102E-15 -.212E-16 0.118E-15   0.287E-14 0.575E-14 0.103E-13
   0.350E-13 -.940E-12 -.106E-12   0.717E-14 -.698E-14 0.723E-14   -.141E-15 -.490E-16 -.769E-16   -.199E-13 -.893E-14 -.763E-14
 -----------------------------------------------------------------------------------------------
   0.244E-12 -.811E-12 0.196E-12   0.259E-14 -.234E-14 -.115E-14   -.247E-15 -.301E-15 0.223E-16   0.125E-13 -.132E-14 -.101E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.44669      0.44669      2.23346        -0.000000     -0.000000     -0.000000
      1.34007      1.34007      3.12684         0.000000      0.000000      0.000000
      0.44669      2.23346      0.44669         0.000000     -0.000000      0.000000
      1.34007      3.12684      1.34007        -0.000000      0.000000      0.000000
      2.23346      0.44669      0.44669        -0.000000     -0.000000     -0.000000
      3.12684      1.34007      1.34007         0.000000      0.000000      0.000000
      2.23346      2.23346      2.23346        -0.000000     -0.000000      0.000000
      3.12684      3.12684      3.12684        -0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -72.74500603 eV

  energy  without entropy=      -72.74500603  energy(sigma->0) =      -72.74500603
  enthalpy is  TOTEN    =       -72.74497754 eV   P V=        0.00002848

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.9653794E-06 0.965E-06
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.3539938E-01 0.354E-01


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


    POTLOK:  cpu time    0.0521: real time    0.0521


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    0.6456: real time    0.6460
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    39668. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        443. kBytes
   fftplans  :       3139. kBytes
   grid      :       5205. kBytes
   one-center:         24. kBytes
   wavefun   :        857. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        5.972
                            User time (sec):        4.963
                          System time (sec):        1.009
                         Elapsed time (sec):        6.318
  
                   Maximum memory used (kb):      123988.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        38449
                          Major page faults:           14
                 Voluntary context switches:          595
