################################################################################
#
#  FHI-aims code project
#  Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for S atom (to be pasted into control.in file)
#
#  Revised Jan 04, 2011, following tests (SiC) done by Lydia Nemec: 
#     d and g functions of tier 2 now enabled by default.
#
################################################################################
  species        S
#     global species definitions
    nucleus             16
    mass                32.065
#
    l_hartree           6
#
    cut_pot             4.0          2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         44 7.0
    radial_multiplier   2
    angular_grids       specified
      division   0.4665  110
      division   0.5810  194
      division   0.7139  302
      division   0.8274  434
#      division   0.9105  590
#      division   1.0975  770
#      division   1.2028  974
#      outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      3  s   2.
    valence      3  p   4.
#     ion occupancy
    ion_occ      3  s   1.
    ion_occ      3  p   3.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.6 A, 1.9 A, 2.5 A, 3.25 A, 4.0 A
#
################################################################################
#  "First tier" - improvements: -652.81 meV to -45.53 meV
     ionic 3 d auto
     hydro 2 p 1.8
     hydro 4 f 7
     ionic 3 s auto
#  "Second tier" - improvements: -30.20 meV to -1.74 meV
     hydro 4 d 6.2
     hydro 5 g 10.8
#     hydro 4 p 4.9
#     hydro 5 f 10
#     hydro 1 s 0.8
#  "Third tier" - improvements: -1.04 meV to -0.20 meV
#     hydro 3 d 3.9
#     hydro 3 d 2.7
#     hydro 5 g 12
#     hydro 4 p 10.4
#     hydro 5 f 12.4
#     hydro 2 s 1.9
#  "Fourth tier" - improvements: -0.35 meV to -0.06 meV
#     hydro 4 d 10.4
#     hydro 4 p 7.2
#     hydro 4 d 10
#     hydro 5 g 19.2
#     hydro 4 s 12

################################################################################
#
# 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
