################################################################################
#
#  FHI-aims code project
#  Volker Blum, Maria Dragoumi, Sebastian Kokott 2020
#
#  Suggested "intermediate" defaults for Ar atom (to be pasted into control.in file)
#
################################################################################
  species        Ar
#     global species definitions
    nucleus             18
    mass                39.948
#
    l_hartree           6
#
    cut_pot             4.0          2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         46 7.0
    radial_multiplier   2
    angular_grids       specified
      division   0.5855  110
      division   0.8590  194
      division   0.9692  302
#      division   1.1235  590
#      division   1.1911  770
#      division   1.2623  974
#      outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      3  s   2.
    valence      3  p   6.
#     ion occupancy
    ion_occ      3  s   1.
    ion_occ      3  p   5.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 2.25 A, 2.625 A, 3.0 A, 3.375 A, 4.0 A
#
#  Noble gas symmetric dimers converge quickly in DFT. If you find that
#  you require a larger basis than tier 3, please contact us - VB, FHI.
#
################################################################################
#  "First tier" - improvements: -57.34 meV to -1.14 meV
     ionic 3 d auto
     ionic 4 p auto
     hydro 4 f 7.4
     hydro 3 s 4.5
#  "Second tier" - improvements: -0.67 meV to -0.10 meV
#     hydro 4 d 7.8
  for_aux     hydro 5 g 10.4
#     ionic 3 p auto
#     hydro 1 s 15.2
#  "Third tier" - improvements: -0.13 meV to -0.02 meV
#     hydro 4 d 5.8
#     hydro 5 f 9.2
#     hydro 4 s 11.2
#     hydro 5 p 10.8
################################################################################
#
# For methods that use the localized form of the "resolution of identity" for
# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
# hybrid density functional calculations, the highest accuracy can be obtained by
# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
# function to the construction of the product basis set for the expansion.
# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
#
################################################################################
#
# for_aux hydro 5 g 6.0
