################################################################################
#
#  FHI-aims code project
#  Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for Xe atom (to be pasted into control.in file)
#
#  2020/09/15 Added g function to "tight" settings, since this creates truly "tight"
#             but not overly tight defaults. See "intermediate" settings for the past
#             "tight" settings, which are still very reliable. Consider "intermediate"
#             for hybrid functionals, for example.
#
################################################################################
  species          Xe
#     global species definitions
    nucleus        54
    mass           131.293
#
    l_hartree      6
#
    cut_pot        4.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base    64  7.0
    radial_multiplier  2
    angular_grids specified
      division   0.7862  110
      division   1.1196  194
      division   1.4850  302
      division   1.6329  434
#      division   1.6858  590
#      division   1.7978  770
#      division   1.9188  974
#      outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      5  s   2.
    valence      5  p   6.
    valence      4  d  10.
#     ion occupancy
    ion_occ      5  s   1.
    ion_occ      5  p   5.
    ion_occ      4  d  10.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 3.0, 3.5, 4.06, 4.50, 5.25 Ang
#
#  Noble gas symmetric dimers converge quickly in DFT. If you find that
#  you require a larger basis than tier 2, please contact us - VB, FHI.
#
################################################################################
#  "First tier" - improvements: -33.50 meV to -0.77 meV
     hydro 3 d 3.8
     hydro 4 f 6.2
     ionic 6 p auto
     ionic 6 s auto
#  "Second tier" - improvements: -0.75 meV to -0.05 meV
     hydro 5 g 8.4
#     ionic 4 f auto
#     hydro 3 d 3.1
#     hydro 5 f 6.8
#     hydro 6 h 10.8
#     hydro 5 p 6.2
#     hydro 1 s 12.8
#  "Third tier" - no more improvements > 0.05 meV
 
