 vasp.6.2.1 16May21 (build Sep 08 2021 21:49:32) complex                        
  
 executed on             LinuxIFC date 2026.10.09  16:10:30
 running on    8 total cores
 distrk:  each k-point on    8 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    8 groups


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


 INCAR:
   ALGO = Normal
   EDIFF = 1e-05
   EDIFFG = -0.03
   ENCUT = 400.0
   GGA = Pe
   IBRION = 2
   ICHARG = 2
   ISIF = 3
   ISMEAR = 0
   ISPIN = 1
   ISTART = 0
   LASPH = True
   LCHARG = False
   LREAL = False
   LWAVE = False
   NELM = 160
   NSW = 100
   PREC = Accurate
   SIGMA = 0.1
   SYSTEM = dft-agent MgO relax

 POTCAR:    PAW_PBE Mg 13Apr2007                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 2 up to number-of-cores-per-socket                            |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing! More info at https://www.vasp.at/wiki/index.php/NCORE      |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Mg 13Apr2007                  
   SHA256 =  a90315392b5cf46bd986ff2010bfd53a40dec98e36f8d1f6277412e9d0e81a9f Mg/POTCAR             
   COPYR  = (c) Copyright 13Apr2007 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 =Mg: s2p0                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =    23.0369 eV,    1.6932 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Mg 13Apr2007                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                                          
   RCORE  =    2.000    outmost cutoff radius                                                       
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)                               
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                                          
   RCLOC  =    1.506    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  454.734                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.045    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.025    radius for radial grids                                                     
   RDEPT  =    1.942    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1259.6230   2.0000                                                             
     2  0  0.50       -79.8442   2.0000                                                             
     2  1  1.50       -46.6121   6.0000                                                             
     3  0  0.50        -4.7055   2.0000                                                             
     3  1  0.50        -1.3660   0.0000                                                             
     3  2  1.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -4.7054661     23  2.000                                                                 
     0     27.2116520     23  2.000                                                                 
     1      1.3605826     23  2.000                                                                 
     1     27.2116520     23  2.000                                                                 
     2     -1.3605826     23  2.000                                                                 
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/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 =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Mg 13Apr2007                  :
 energy of atom  1       EATOM=  -23.0369
 kinetic energy error for atom=    0.0001 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
 
 
 POSCAR: Mg1 O1
  positions in direct lattice
  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  0.000  0.000  0.000-   2 2.17   2 2.17   2 2.17   2 2.17   2 2.17   2 2.17
   2  0.500  0.500  0.500-   1 2.17   1 2.17   1 2.17   1 2.17   1 2.17   1 2.17
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     4.3383599966
  
  Lattice vectors:
  
 A1 = (   2.6566920780,   0.0000000000,   1.5338418864)
 A2 = (   0.8855640260,   2.5047533119,   1.5338418864)
 A3 = (   0.0000000000,   0.0000000000,   3.0676837728)


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

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


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


The static configuration has the point symmetry O_h .


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

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


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


The dynamic configuration has the point symmetry O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 48 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      20.4135

  direct lattice vectors                    reciprocal lattice vectors
     2.656692078  0.000000000  1.533841886     0.376407943 -0.133080304  0.000000000
     0.885564026  2.504753312  1.533841886     0.000000000  0.399240913  0.000000000
     0.000000000  0.000000000  3.067683773    -0.188203971 -0.133080304  0.325978841

  length of vectors
     3.067683773  3.067683773  3.067683773     0.399240913  0.399240913  0.399240913

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.500000000  0.500000000  0.500000000

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

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

 
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.188203971 -0.066540152  0.000000000     0.500000000 -0.000000000  0.000000000
     0.000000000  0.199620457  0.000000000     0.000000000  0.500000000  0.000000000
    -0.094101986 -0.066540152  0.162989420     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.199620457  0.199620457  0.199620457

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000 -0.000000  0.000000      4.000000
  0.500000  0.500000  0.000000      3.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.188204 -0.066540  0.000000      4.000000
  0.188204  0.133080  0.000000      3.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      5   non local SUM 2l+1 LMDIM =     13
   total plane-waves  NPLWV =   8000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  16845
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   20
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=   40
   support grid    NGXF=    40 NGYF=   40 NGZF=   40
   ions per type =               1   1
   NGX,Y,Z   is equivalent  to a cutoff of  10.84, 10.84, 10.84 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  21.68, 21.68, 21.68 a.u.

 SYSTEM =  dft-agent MgO relax                     
 POSCAR =  Mg1 O1                                  

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   5.00  5.00  5.00*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    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  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.215E-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 =  24.30 16.00
  Ionic Valenz
   ZVAL   =   2.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   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 =  0.31E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      10.21        68.88
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.198025  2.263939 19.527953  1.435264
  Thomas-Fermi vector in A             =   2.333925
 
 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            4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      400.00
  volume of cell :       20.41
      direct lattice vectors                 reciprocal lattice vectors
     2.656692078  0.000000000  1.533841886     0.376407943 -0.133080304  0.000000000
     0.885564026  2.504753312  1.533841886     0.000000000  0.399240913  0.000000000
     0.000000000  0.000000000  3.067683773    -0.188203971 -0.133080304  0.325978841

  length of vectors
     3.067683773  3.067683773  3.067683773     0.399240913  0.399240913  0.399240913


 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.125
   0.18820397 -0.06654015  0.00000000       0.500
   0.18820397  0.13308030  0.00000000       0.375
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.125
   0.50000000 -0.00000000  0.00000000       0.500
   0.50000000  0.50000000  0.00000000       0.375
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.50000000  0.50000000  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.77112805  1.25237666  3.06768377
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     339
 k-point   2 :   0.5000-0.0000 0.0000  plane waves:     368
 k-point   3 :   0.5000 0.5000 0.0000  plane waves:     388

 maximum and minimum number of plane-waves per node :       388      339

 maximum number of plane-waves:       388
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=    5
   IXMIN=   -5   IYMIN=   -5   IZMIN=   -5


 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    31396. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        257. kBytes
   fftplans  :        314. kBytes
   grid      :        790. kBytes
   one-center:         16. kBytes
   wavefun   :         19. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 40   NGY  = 40   NGZ  = 40)
  gives a total of    729 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1987 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.649
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0011: real time    0.0011


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


    POTLOK:  cpu time    0.0050: real time    0.0253
    SETDIJ:  cpu time    0.1166: real time    0.1166
     EDDAV:  cpu time    0.0056: real time    0.0056
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1274: real time    0.1478

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.8686853E+01  (-0.4013648E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        17.89482646
  Ewald energy   TEWEN  =      -347.76363182
  -Hartree energ DENC   =      -126.03836671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.70130605
  PAW double counting   =       411.85617216     -361.79210629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.06870465
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         8.68685261 eV

  energy without entropy =        8.68685261  energy(sigma->0) =        8.68685261


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




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


     EDDAV:  cpu time    0.0058: real time    0.0075
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0059: real time    0.0076

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.2151235E+02  (-0.2151235E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        17.89482646
  Ewald energy   TEWEN  =      -347.76363182
  -Hartree energ DENC   =      -126.03836671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.70130605
  PAW double counting   =       411.85617216     -361.79210629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -41.58105860
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.82550135 eV

  energy without entropy =      -12.82550135  energy(sigma->0) =      -12.82550135


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




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


     EDDAV:  cpu time    0.0049: real time    0.0063
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0049: real time    0.0064

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.1863926E+00  (-0.1863926E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        17.89482646
  Ewald energy   TEWEN  =      -347.76363182
  -Hartree energ DENC   =      -126.03836671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.70130605
  PAW double counting   =       411.85617216     -361.79210629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -41.76745123
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.01189398 eV

  energy without entropy =      -13.01189398  energy(sigma->0) =      -13.01189398


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




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


     EDDAV:  cpu time    0.0055: real time    0.0068
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0056: real time    0.0068

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.1334469E-03  (-0.1334469E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        17.89482646
  Ewald energy   TEWEN  =      -347.76363182
  -Hartree energ DENC   =      -126.03836671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.70130605
  PAW double counting   =       411.85617216     -361.79210629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -41.76758468
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.01202742 eV

  energy without entropy =      -13.01202742  energy(sigma->0) =      -13.01202742


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




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


     EDDAV:  cpu time    0.0049: real time    0.0062
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0073: real time    0.0086

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.5296033E-07  (-0.5296096E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.8197680 magnetization 

 Broyden mixing:
  rms(total) = 0.77305E+00    rms(broyden)= 0.77263E+00
  rms(prec ) = 0.29943E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        17.89482646
  Ewald energy   TEWEN  =      -347.76363182
  -Hartree energ DENC   =      -126.03836671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.70130605
  PAW double counting   =       411.85617216     -361.79210629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -41.76758473
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.01202748 eV

  energy without entropy =      -13.01202748  energy(sigma->0) =      -13.01202748


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




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


    POTLOK:  cpu time    0.0031: real time    0.0043
    SETDIJ:  cpu time    0.0989: real time    0.0989
     EDDAV:  cpu time    0.0042: real time    0.0042
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.1084: real time    0.1096

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1926275E+01  (-0.1121847E+01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6838819 magnetization 

 Broyden mixing:
  rms(total) = 0.25169E+00    rms(broyden)= 0.25107E+00
  rms(prec ) = 0.66389E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8754
  0.8754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        17.89482646
  Ewald energy   TEWEN  =      -347.76363182
  -Hartree energ DENC   =      -146.64399585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -19.26955949
  PAW double counting   =       490.85827846     -441.16313797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.29850169
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08575240 eV

  energy without entropy =      -11.08575240  energy(sigma->0) =      -11.08575240


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




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


    POTLOK:  cpu time    0.0031: real time    0.0049
    SETDIJ:  cpu time    0.0979: real time    0.0979
     EDDAV:  cpu time    0.0042: real time    0.0042
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1073: real time    0.1091

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1757542E-01  (-0.4525213E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6834649 magnetization 

 Broyden mixing:
  rms(total) = 0.15146E+00    rms(broyden)= 0.15144E+00
  rms(prec ) = 0.40220E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7587
  1.0066  2.5107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        17.89482646
  Ewald energy   TEWEN  =      -347.76363182
  -Hartree energ DENC   =      -147.73650741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -19.15131455
  PAW double counting   =       521.40027956     -471.69286889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31892983
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06817697 eV

  energy without entropy =      -11.06817697  energy(sigma->0) =      -11.06817697


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




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


    POTLOK:  cpu time    0.0031: real time    0.0050
    SETDIJ:  cpu time    0.0987: real time    0.0987
     EDDAV:  cpu time    0.0048: real time    0.0048
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1085: real time    0.1104

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.1732379E-02  (-0.3500030E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6842365 magnetization 

 Broyden mixing:
  rms(total) = 0.12184E-01    rms(broyden)= 0.12182E-01
  rms(prec ) = 0.25358E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6140
  2.5195  1.0147  1.3078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        17.89482646
  Ewald energy   TEWEN  =      -347.76363182
  -Hartree energ DENC   =      -149.39988415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.94206602
  PAW double counting   =       567.56192637     -517.84967283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.86791211
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06644459 eV

  energy without entropy =      -11.06644459  energy(sigma->0) =      -11.06644459


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




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


    POTLOK:  cpu time    0.0032: real time    0.0047
    SETDIJ:  cpu time    0.0980: real time    0.0980
     EDDAV:  cpu time    0.0048: real time    0.0048
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0022: real time    0.0022
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1086: real time    0.1101

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.4959142E-03  (-0.1077649E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6831346 magnetization 

 Broyden mixing:
  rms(total) = 0.51936E-02    rms(broyden)= 0.51912E-02
  rms(prec ) = 0.13369E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8312
  0.9933  0.9933  2.5013  2.8368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        17.89482646
  Ewald energy   TEWEN  =      -347.76363182
  -Hartree energ DENC   =      -149.58343548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.92419801
  PAW double counting   =       563.43406358     -513.73033931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.69419544
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06694051 eV

  energy without entropy =      -11.06694051  energy(sigma->0) =      -11.06694051


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




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


    POTLOK:  cpu time    0.0033: real time    0.0048
    SETDIJ:  cpu time    0.0983: real time    0.0983
     EDDAV:  cpu time    0.0044: real time    0.0044
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1081: real time    0.1096

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6050223E-04  (-0.2033307E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6835542 magnetization 

 Broyden mixing:
  rms(total) = 0.55643E-03    rms(broyden)= 0.55413E-03
  rms(prec ) = 0.10523E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8320
  1.0026  1.0026  2.8749  2.1999  2.0800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        17.89482646
  Ewald energy   TEWEN  =      -347.76363182
  -Hartree energ DENC   =      -149.50515888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.92771201
  PAW double counting   =       559.86443220     -510.16290041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.76682606
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06700101 eV

  energy without entropy =      -11.06700101  energy(sigma->0) =      -11.06700101


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




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


    POTLOK:  cpu time    0.0031: real time    0.0047
    SETDIJ:  cpu time    0.0985: real time    0.0985
     EDDAV:  cpu time    0.0033: real time    0.0033
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1050: real time    0.1066

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1042852E-05  (-0.2594437E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6835542 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        17.89482646
  Ewald energy   TEWEN  =      -347.76363182
  -Hartree energ DENC   =      -149.50759845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.92762179
  PAW double counting   =       560.31264414     -510.61058122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.76500679
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06699997 eV

  energy without entropy =      -11.06699997  energy(sigma->0) =      -11.06699997


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




 average (electrostatic) potential at core
  the test charge radii are     1.0714  0.7215
  (the norm of the test charge is              1.0000)
       1 -36.1805       2 -69.4500
 
 
 
 E-fermi :   3.5616     XC(G=0): -10.5561     alpha+bet :-12.0444

 Fermi energy:         3.5616120153

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.8369      2.00000
      2       3.0495      2.00000
      3       3.0495      2.00000
      4       3.0495      2.00000
      5       6.6965      0.00000
      6      17.9404      0.00000
      7      17.9404      0.00000
      8      17.9404      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.7180      2.00000
      2      -1.3969      2.00000
      3       2.4565      2.00000
      4       2.4565      2.00000
      5      10.0736      0.00000
      6      14.5663      0.00000
      7      18.0220      0.00000
      8      18.0220      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -12.4826      2.00000
      2      -0.8624      2.00000
      3       1.7451      2.00000
      4       1.7451      2.00000
      5      11.6518      0.00000
      6      11.6816      0.00000
      7      15.1341      0.00000
      8      20.4416      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  2.972   9.463  -0.000   0.000   0.000  -0.000   0.000   0.000
  9.463  29.966  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   7.215   0.000   0.000  10.506   0.000   0.000
  0.000   0.000   0.000   7.215   0.000   0.000  10.506   0.000
  0.000   0.000   0.000   0.000   7.215   0.000   0.000  10.506
 -0.000  -0.000  10.506   0.000   0.000  14.497   0.000   0.000
  0.000   0.000   0.000  10.506   0.000   0.000  14.497   0.000
  0.000   0.000   0.000   0.000  10.506   0.000   0.000  14.497
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.783  -0.036   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.036   0.002   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.100   0.000   0.000  -0.010  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.100   0.000  -0.000  -0.010  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.100  -0.000  -0.000  -0.010   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.010  -0.000  -0.000   0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.010  -0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.010  -0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.036   0.000  -0.017   0.000   0.010
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.036  -0.000  -0.019   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.017  -0.000   0.019  -0.000  -0.006
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.019  -0.000   0.023   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.010   0.000  -0.006   0.000   0.013


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


    CHARGE:  cpu time    0.0017: real time    0.0017
    FORLOC:  cpu time    0.0002: real time    0.0002
    FORNL :  cpu time    0.0019: real time    0.0019
    STRESS:  cpu time    0.0078: real time    0.0078
    FORCOR:  cpu time    0.0030: real time    0.0030
    FORHAR:  cpu time    0.0008: real time    0.0008
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    17.89483    17.89483    17.89483
  Ewald    -115.92124  -115.92124  -115.92124    -0.00000     0.00000    -0.00000
  Hartree    49.83366    49.83366    49.83366     0.00000     0.00000     0.00000
  E(xc)     -36.18906   -36.18906   -36.18906     0.00000     0.00000     0.00000
  Local     -45.51015   -45.51017   -45.51009     0.00002     0.00004     0.00005
  n-local   -19.02398   -20.80752   -21.59370     0.40661    -0.00001    -0.00000
  augment     7.02497     7.02498     7.02493    -0.00001    -0.00002    -0.00003
  Kinetic   132.92914   145.00466   148.39713     1.34225     0.00002    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.23174    -1.23174    -1.23174    -0.00000    -0.00000    -0.00000
  in kB     -96.67501   -96.67501   -96.67501    -0.00000    -0.00000    -0.00000
  external pressure =      -96.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       20.41
      direct lattice vectors                 reciprocal lattice vectors
     2.656692078  0.000000000  1.533841886     0.376407943 -0.133080304  0.000000000
     0.885564026  2.504753312  1.533841886     0.000000000  0.399240913  0.000000000
     0.000000000  0.000000000  3.067683773    -0.188203971 -0.133080304  0.325978841

  length of vectors
     3.067683773  3.067683773  3.067683773     0.399240913  0.399240913  0.399240913


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.397E-14 0.682E-15 -.259E-14   -.102E-14 -.268E-15 -.100E-14   0.775E-25 0.000E+00 -.517E-25   -.257E-17 -.613E-16 -.644E-16
   0.256E-12 0.520E-12 0.761E-12   0.109E-14 0.186E-15 0.801E-15   -.207E-23 0.000E+00 0.000E+00   0.155E-14 0.141E-13 0.127E-13
 -----------------------------------------------------------------------------------------------
   0.252E-12 0.521E-12 0.759E-12   0.641E-16 -.820E-16 -.203E-15   -.199E-23 0.000E+00 -.517E-25   0.155E-14 0.140E-13 0.126E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.000000
      1.77113      1.25238      3.06768         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  =       -11.06699997 eV

  energy  without entropy=      -11.06699997  energy(sigma->0) =      -11.06699997
 


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


    POTLOK:  cpu time    0.1017: real time    0.1017


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




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


    WAVPRE:  cpu time    0.0020: real time    0.0053
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0004: real time    0.0004
     LOOP+:  cpu time    1.0164: real time    1.0571


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


    POTLOK:  cpu time    0.0031: real time    0.0039
    SETDIJ:  cpu time    0.0983: real time    0.0983
     EDDAV:  cpu time    0.0043: real time    0.0043
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1078: real time    0.1086

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4398377E+00  (-0.9329578E+00)
 number of electron       7.9999990 magnetization 
 augmentation part        0.6459013 magnetization 

 Broyden mixing:
  rms(total) = 0.47449E+00    rms(broyden)= 0.47429E+00
  rms(prec ) = 0.14444E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.58955484
  Ewald energy   TEWEN  =      -358.41253327
  -Hartree energ DENC   =      -154.08266091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.98873785
  PAW double counting   =       560.30426110     -510.60202592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.61466617
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.50683867 eV

  energy without entropy =      -11.50683867  energy(sigma->0) =      -11.50683867


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




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


    POTLOK:  cpu time    0.0032: real time    0.0048
    SETDIJ:  cpu time    0.0979: real time    0.0979
     EDDAV:  cpu time    0.0043: real time    0.0043
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1074: real time    0.1090

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4106014E+00  (-0.2432466E+00)
 number of electron       7.9999989 magnetization 
 augmentation part        0.7035993 magnetization 

 Broyden mixing:
  rms(total) = 0.56279E-01    rms(broyden)= 0.55698E-01
  rms(prec ) = 0.11388E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0835
  1.0835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.58955484
  Ewald energy   TEWEN  =      -358.41253327
  -Hartree energ DENC   =      -144.56907560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.62129327
  PAW double counting   =       555.47033046     -505.70752298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -14.14566698
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.09623729 eV

  energy without entropy =      -11.09623729  energy(sigma->0) =      -11.09623729


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




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


    POTLOK:  cpu time    0.0032: real time    0.0048
    SETDIJ:  cpu time    0.0982: real time    0.0982
     EDDAV:  cpu time    0.0046: real time    0.0046
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0021: real time    0.0021
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1084: real time    0.1100

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3477275E-02  (-0.1437848E-02)
 number of electron       7.9999989 magnetization 
 augmentation part        0.7029847 magnetization 

 Broyden mixing:
  rms(total) = 0.27727E-01    rms(broyden)= 0.27714E-01
  rms(prec ) = 0.57763E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5951
  1.0229  2.1672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.58955484
  Ewald energy   TEWEN  =      -358.41253327
  -Hartree energ DENC   =      -144.40059393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.62826525
  PAW double counting   =       562.54890374     -512.85021627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -14.23957938
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.09276001 eV

  energy without entropy =      -11.09276001  energy(sigma->0) =      -11.09276001


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




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


    POTLOK:  cpu time    0.0033: real time    0.0048
    SETDIJ:  cpu time    0.0980: real time    0.0980
     EDDAV:  cpu time    0.0046: real time    0.0046
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0018: real time    0.0018
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1081: real time    0.1096

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1709732E-02  (-0.1580663E-03)
 number of electron       7.9999989 magnetization 
 augmentation part        0.7010942 magnetization 

 Broyden mixing:
  rms(total) = 0.36995E-02    rms(broyden)= 0.36757E-02
  rms(prec ) = 0.73923E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5897
  2.5452  1.0473  1.1767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.58955484
  Ewald energy   TEWEN  =      -358.41253327
  -Hartree energ DENC   =      -144.50659360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.61426071
  PAW double counting   =       570.04147435     -520.41742755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -14.07123384
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.09105028 eV

  energy without entropy =      -11.09105028  energy(sigma->0) =      -11.09105028


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




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


    POTLOK:  cpu time    0.0033: real time    0.0045
    SETDIJ:  cpu time    0.0980: real time    0.0980
     EDDAV:  cpu time    0.0045: real time    0.0045
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0018: real time    0.0018
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1079: real time    0.1091

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1873153E-04  (-0.6352038E-05)
 number of electron       7.9999989 magnetization 
 augmentation part        0.7011647 magnetization 

 Broyden mixing:
  rms(total) = 0.14732E-02    rms(broyden)= 0.14693E-02
  rms(prec ) = 0.25716E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7704
  2.5313  2.5313  1.0094  1.0094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.58955484
  Ewald energy   TEWEN  =      -358.41253327
  -Hartree energ DENC   =      -144.48108648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.61484266
  PAW double counting   =       570.34567416     -520.72245209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -14.09535301
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.09106901 eV

  energy without entropy =      -11.09106901  energy(sigma->0) =      -11.09106901


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




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


    POTLOK:  cpu time    0.0032: real time    0.0051
    SETDIJ:  cpu time    0.0986: real time    0.0986
     EDDAV:  cpu time    0.0031: real time    0.0031
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1050: real time    0.1069

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5665223E-05  (-0.2048918E-06)
 number of electron       7.9999989 magnetization 
 augmentation part        0.7011647 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.58955484
  Ewald energy   TEWEN  =      -358.41253327
  -Hartree energ DENC   =      -144.49790604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.61346328
  PAW double counting   =       569.68671260     -520.05486746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -14.08853025
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.09106335 eV

  energy without entropy =      -11.09106335  energy(sigma->0) =      -11.09106335


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




 average (electrostatic) potential at core
  the test charge radii are     1.0714  0.7215
  (the norm of the test charge is              1.0000)
       1 -35.1855       2 -68.7557
 
 
 
 E-fermi :   4.2673     XC(G=0): -10.9791     alpha+bet :-13.1851

 Fermi energy:         4.2672592828

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6391      2.00000
      2       3.6960      2.00000
      3       3.6960      2.00000
      4       3.6960      2.00000
      5       8.1941      0.00000
      6      19.0982      0.00000
      7      19.0982      0.00000
      8      19.0982      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.2994      2.00000
      2      -1.1282      2.00000
      3       3.0093      2.00000
      4       3.0093      2.00000
      5      11.2856      0.00000
      6      16.2320      0.00000
      7      19.5853      0.00000
      8      19.5854      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -12.0292      2.00000
      2      -0.5737      2.00000
      3       2.2736      2.00000
      4       2.2736      2.00000
      5      12.4465      0.00000
      6      13.2561      0.00000
      7      16.7209      0.00000
      8      22.4299      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  2.972   9.441  -0.000   0.000   0.000  -0.000   0.000   0.000
  9.441  29.839  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   7.294   0.000   0.000  10.568   0.000   0.000
  0.000   0.000   0.000   7.294   0.000   0.000  10.568   0.000
  0.000   0.000   0.000   0.000   7.294   0.000   0.000  10.568
 -0.000  -0.000  10.568   0.000   0.000  14.527   0.000   0.000
  0.000   0.000   0.000  10.568   0.000   0.000  14.527   0.000
  0.000   0.000   0.000   0.000  10.568   0.000   0.000  14.527
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.883  -0.045   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.045   0.003   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.118   0.000   0.000  -0.012  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.118   0.000  -0.000  -0.012  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.118  -0.000  -0.000  -0.012   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.012  -0.000  -0.000   0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.012  -0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.012  -0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.045   0.000  -0.020   0.000   0.012
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.045  -0.000  -0.024   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.020  -0.000   0.024  -0.000  -0.007
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.024  -0.000   0.028   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.012   0.000  -0.007   0.000   0.015


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


    CHARGE:  cpu time    0.0021: real time    0.0021
    FORLOC:  cpu time    0.0002: real time    0.0002
    FORNL :  cpu time    0.0019: real time    0.0019
    STRESS:  cpu time    0.0121: real time    0.0121
    FORCOR:  cpu time    0.0038: real time    0.0038
    FORHAR:  cpu time    0.0008: real time    0.0008
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    19.58955    19.58955    19.58955
  Ewald    -119.47087  -119.47087  -119.47087     0.00000     0.00000     0.00000
  Hartree    48.16745    48.16745    48.16745     0.00000     0.00000     0.00000
  E(xc)     -36.66112   -36.66112   -36.66112    -0.00000    -0.00000    -0.00000
  Local     -41.76999   -41.77000   -41.76993     0.00002     0.00003     0.00005
  n-local   -18.68144   -20.24946   -21.01300     0.51088    -0.00000    -0.00001
  augment     7.13226     7.13227     7.13222    -0.00001    -0.00003    -0.00004
  Kinetic   134.32096   146.70024   150.15143     1.43229    -0.00003     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.73020     0.73020     0.73020    -0.00000    -0.00000    -0.00000
  in kB      62.73863    62.73863    62.73863    -0.00000    -0.00000    -0.00000
  external pressure =       62.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       18.65
      direct lattice vectors                 reciprocal lattice vectors
     2.577758309 -0.000000000  1.488269454     0.387933964 -0.137155368  0.000000000
     0.859252770  2.430333841  1.488269454    -0.000000000  0.411466105  0.000000000
    -0.000000000 -0.000000000  2.976538907    -0.193966982 -0.137155368  0.335960668

  length of vectors
     2.976538907  2.976538907  2.976538907     0.411466105  0.411466105  0.411466105


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.695E-15 -.205E-14 -.229E-14   -.247E-14 -.258E-15 -.954E-15   0.337E-26 -.381E-28 0.323E-26   -.855E-16 -.517E-16 -.463E-16
   0.252E-12 0.530E-12 0.779E-12   0.220E-14 0.309E-15 0.120E-14   -.120E-26 -.121E-27 0.000E+00   -.468E-14 0.179E-13 0.981E-14
 -----------------------------------------------------------------------------------------------
   0.253E-12 0.528E-12 0.776E-12   -.275E-15 0.513E-16 0.250E-15   0.218E-26 -.159E-27 0.323E-26   -.477E-14 0.179E-13 0.976E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.00000     -0.00000         0.000000      0.000000     -0.000000
      1.71851      1.21517      2.97654        -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  =       -11.09106335 eV

  energy  without entropy=      -11.09106335  energy(sigma->0) =      -11.09106335
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.2406338E-01-0.241E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.1064890E+02-0.106E+02


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


    POTLOK:  cpu time    0.1034: real time    0.1034


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


 Steepest descent step on ions:
 trial-energy change:   -0.024063  1 .order   -0.022352   -0.109790    0.065086
  (g-gl).g = 0.110E+00      g.g   = 0.110E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.924E-60   g(Stress)= 0.110E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.64132  (harmonic =   0.62782) maximal distance =0.00000000
 next E    =   -11.102657   (d E  =  -0.03566)


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


    WAVPRE:  cpu time    0.0028: real time    0.0052
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0040: real time    0.0040
     LOOP+:  cpu time    0.8808: real time    0.8954


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


    POTLOK:  cpu time    0.0033: real time    0.0041
    SETDIJ:  cpu time    0.0994: real time    0.0994
     EDDAV:  cpu time    0.0044: real time    0.0044
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1091: real time    0.1099

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6566648E-01  (-0.1192377E+00)
 number of electron       7.9999990 magnetization 
 augmentation part        0.7154619 magnetization 

 Broyden mixing:
  rms(total) = 0.17082E+00    rms(broyden)= 0.17074E+00
  rms(prec ) = 0.51722E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.95801625
  Ewald energy   TEWEN  =      -354.51882079
  -Hartree energ DENC   =      -142.92959916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.95002671
  PAW double counting   =       569.68764268     -520.05598785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -18.64792941
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.15673549 eV

  energy without entropy =      -11.15673549  energy(sigma->0) =      -11.15673549


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




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


    POTLOK:  cpu time    0.0038: real time    0.0049
    SETDIJ:  cpu time    0.0984: real time    0.0984
     EDDAV:  cpu time    0.0041: real time    0.0041
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1082: real time    0.1094

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5324986E-01  (-0.3205029E-01)
 number of electron       7.9999991 magnetization 
 augmentation part        0.6937939 magnetization 

 Broyden mixing:
  rms(total) = 0.17648E-01    rms(broyden)= 0.17387E-01
  rms(prec ) = 0.35344E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0711
  1.0711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.95801625
  Ewald energy   TEWEN  =      -354.51882079
  -Hartree energ DENC   =      -146.28639569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.72648372
  PAW double counting   =       571.30205690     -521.69561747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -15.43621062
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.10348563 eV

  energy without entropy =      -11.10348563  energy(sigma->0) =      -11.10348563


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




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


    POTLOK:  cpu time    0.0034: real time    0.0048
    SETDIJ:  cpu time    0.0990: real time    0.0990
     EDDAV:  cpu time    0.0041: real time    0.0041
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1085: real time    0.1099

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3841837E-03  (-0.1643548E-03)
 number of electron       7.9999991 magnetization 
 augmentation part        0.6940814 magnetization 

 Broyden mixing:
  rms(total) = 0.88428E-02    rms(broyden)= 0.88374E-02
  rms(prec ) = 0.18326E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5965
  1.0168  2.1762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.95801625
  Ewald energy   TEWEN  =      -354.51882079
  -Hartree energ DENC   =      -146.33225654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.72481957
  PAW double counting   =       568.66996624     -519.03881127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -15.41634528
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.10310145 eV

  energy without entropy =      -11.10310145  energy(sigma->0) =      -11.10310145


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




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


    POTLOK:  cpu time    0.0034: real time    0.0049
    SETDIJ:  cpu time    0.0986: real time    0.0986
     EDDAV:  cpu time    0.0041: real time    0.0041
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1079: real time    0.1094

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2354410E-03  (-0.2020033E-04)
 number of electron       7.9999991 magnetization 
 augmentation part        0.6947744 magnetization 

 Broyden mixing:
  rms(total) = 0.12194E-02    rms(broyden)= 0.12094E-02
  rms(prec ) = 0.24988E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5972
  2.5424  1.0379  1.2112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.95801625
  Ewald energy   TEWEN  =      -354.51882079
  -Hartree energ DENC   =      -146.30151540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.72906142
  PAW double counting   =       565.72629129     -516.06689266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -15.47085278
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.10286601 eV

  energy without entropy =      -11.10286601  energy(sigma->0) =      -11.10286601


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




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0050
    SETDIJ:  cpu time    0.0987: real time    0.0987
     EDDAV:  cpu time    0.0026: real time    0.0026
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1048: real time    0.1064

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1805264E-05  (-0.8990830E-06)
 number of electron       7.9999991 magnetization 
 augmentation part        0.6947744 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.95801625
  Ewald energy   TEWEN  =      -354.51882079
  -Hartree energ DENC   =      -146.31351860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.72859152
  PAW double counting   =       565.62115108     -515.96180521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -15.45926493
  atomic energy  EATOM  =       455.29996950
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.10286420 eV

  energy without entropy =      -11.10286420  energy(sigma->0) =      -11.10286420


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




 average (electrostatic) potential at core
  the test charge radii are     1.0714  0.7215
  (the norm of the test charge is              1.0000)
       1 -35.5505       2 -69.0104
 
 
 
 E-fermi :   3.9985     XC(G=0): -10.8241     alpha+bet :-12.7600

 Fermi energy:         3.9984923891

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.7115      2.00000
      2       3.4545      2.00000
      3       3.4545      2.00000
      4       3.4545      2.00000
      5       7.6334      0.00000
      6      18.6718      0.00000
      7      18.6718      0.00000
      8      18.6718      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.4549      2.00000
      2      -1.2289      2.00000
      3       2.8035      2.00000
      4       2.8035      2.00000
      5      10.8357      0.00000
      6      15.6167      0.00000
      7      19.0073      0.00000
      8      19.0073      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -12.1971      2.00000
      2      -0.6825      2.00000
      3       2.0761      2.00000
      4       2.0761      2.00000
      5      12.1653      0.00000
      6      12.6595      0.00000
      7      16.1320      0.00000
      8      21.6922      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  2.972   9.449  -0.000   0.000   0.000  -0.000   0.000   0.000
  9.449  29.885  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   7.265   0.000   0.000  10.545   0.000   0.000
  0.000   0.000   0.000   7.265   0.000   0.000  10.545   0.000
  0.000   0.000   0.000   0.000   7.265   0.000   0.000  10.545
 -0.000  -0.000  10.545   0.000   0.000  14.515   0.000   0.000
  0.000   0.000   0.000  10.545   0.000   0.000  14.515   0.000
  0.000   0.000   0.000   0.000  10.545   0.000   0.000  14.515
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.845  -0.041   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.041   0.002   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.111   0.000   0.000  -0.011  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.111   0.000  -0.000  -0.011  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.111  -0.000  -0.000  -0.011   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.011  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.011  -0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.011   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.041   0.000  -0.019   0.000   0.011
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.041  -0.000  -0.022   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.019  -0.000   0.022  -0.000  -0.007
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.022  -0.000   0.026   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.011   0.000  -0.007   0.000   0.014


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


    CHARGE:  cpu time    0.0017: real time    0.0017
    FORLOC:  cpu time    0.0002: real time    0.0002
    FORNL :  cpu time    0.0020: real time    0.0020
    STRESS:  cpu time    0.0082: real time    0.0082
    FORCOR:  cpu time    0.0031: real time    0.0031
    FORHAR:  cpu time    0.0008: real time    0.0008
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    18.95802    18.95802    18.95802
  Ewald    -118.17297  -118.17297  -118.17297    -0.00000     0.00000    -0.00000
  Hartree    48.76670    48.76670    48.76670     0.00000     0.00000     0.00000
  E(xc)     -36.48513   -36.48513   -36.48513    -0.00000    -0.00000    -0.00000
  Local     -43.11063   -43.11065   -43.11058     0.00002     0.00003     0.00005
  n-local   -18.80916   -20.45737   -21.22945     0.47225    -0.00000    -0.00001
  augment     7.09355     7.09356     7.09351    -0.00001    -0.00003    -0.00004
  Kinetic   133.79044   146.05626   149.48596     1.39759     0.00001     0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00490    -0.00490    -0.00490    -0.00000    -0.00000     0.00000
  in kB      -0.40722    -0.40722    -0.40722    -0.00000    -0.00000     0.00000
  external pressure =       -0.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       19.27
      direct lattice vectors                 reciprocal lattice vectors
     2.606070063 -0.000000000  1.504615252     0.383719538 -0.135665344  0.000000000
     0.868690021  2.457026419  1.504615252    -0.000000000  0.406996031  0.000000000
    -0.000000000 -0.000000000  3.009230505    -0.191859769 -0.135665344  0.332310868

  length of vectors
     3.009230505  3.009230505  3.009230505     0.406996031  0.406996031  0.406996031


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.304E-14 0.648E-15 -.425E-15   -.890E-15 -.261E-15 -.186E-15   0.165E-27 0.656E-30 -.505E-28   -.300E-16 -.131E-15 0.888E-17
   0.252E-12 0.528E-12 0.771E-12   0.480E-16 0.413E-15 0.285E-15   -.100E-27 -.169E-29 0.303E-27   0.687E-14 0.175E-13 0.511E-14
 -----------------------------------------------------------------------------------------------
   0.249E-12 0.529E-12 0.771E-12   -.842E-15 0.151E-15 0.988E-16   0.647E-28 -.103E-29 0.252E-27   0.684E-14 0.174E-13 0.512E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.00000     -0.00000        -0.000000      0.000000     -0.000000
      1.73738      1.22851      3.00923         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  =       -11.10286420 eV

  energy  without entropy=      -11.10286420  energy(sigma->0) =      -11.10286420
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1180086E-01-0.118E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.3893712E+01 0.389E+01


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


    POTLOK:  cpu time    0.1023: real time    0.1023


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    0.7592: real time    0.7703
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    31396. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        257. kBytes
   fftplans  :        314. kBytes
   grid      :        790. kBytes
   one-center:         16. kBytes
   wavefun   :         19. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        2.871
                            User time (sec):        2.716
                          System time (sec):        0.154
                         Elapsed time (sec):        3.812
  
                   Maximum memory used (kb):       55364.
                   Average memory used (kb):          N/A
  
                          Minor page faults:         9315
                          Major page faults:            0
                 Voluntary context switches:         1378
