################################################################################
#
#  FHI-aims code project
#  VB, Fritz-Haber Institut, 2009
#
#  Suggested "light" defaults for Rn atom (to be pasted into control.in file)
#  Be sure to double-check any results obtained with these settings for post-processing,
#  e.g., with the "tight" defaults and larger basis sets.
#
#  2020/10/06 Increased the cut_pot value to 4.0 AA / 2.0 AA and radial_base to 7 AA in order
#             to address precision issues with functionals that are unphysical for
#             noble gases (i.e., PBE: no vdW term) and therefore produce artificially
#             large lattice parameters. For these cases, better integration / basis function
#             tails are needed at large distances.
#
################################################################################
  species        Rn
#     global species definitions
    nucleus             86
    mass                222
#
    l_hartree           4
#
    cut_pot             4.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         75 7.0
    radial_multiplier   1
    angular_grids specified
      division   0.5994  110
      division   0.8610  194
      division   1.0898  302
#      division   1.2801  434
#      division   1.4253  590
#      division   7.7751  974
#      outer_grid  974
      outer_grid 302
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      6  s   2.
    valence      6  p   6.
    valence      5  d  10.
    valence      4  f  14.
#     ion occupancy
    ion_occ     6  s    1.
    ion_occ     6  p    5.
    ion_occ     5  d   10.
    ion_occ     4  f   14.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 2.80, 3.50, 4.17, 4.75, 5.50 AA
#
#  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" - max. impr. -58.17 meV, min. impr. -1.62 meV
     hydro 3 d 3.6
     ionic 5 f auto
     hydro 2 p 1.5
#     hydro 5 g 8
     hydro 3 s 3.6
#  "Second tier" - max. impr. -0.82 meV, min. impr. -0.12 meV
#     hydro 5 f 5.6
#     hydro 3 d 3
#     hydro 6 h 10.4
#     hydro 5 f 9.2
#     hydro 4 s 4.2
#     hydro 5 g 8.6
#  Further functions: max. impr. -0.10 meV, min. impr. -0.05 meV
#     hydro 5 d 13.6
#     hydro 1 s 12
#     hydro 6 h 11.2
