################################################################################
#
#  FHI-aims code project
#  VB, Fritz-Haber Institut, 2009
#
#  Suggested "light" defaults for Al 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.
#
#  2020/09/08 Added f function to "light" after reinspection of Delta test outcomes.
#             This was done for all of Al-Cl and is a tricky decision since it makes
#             "light" calculations measurably more expensive for these elements.
#             Nevertheless, outcomes for P, S, Cl (and to some extent, Si) appear
#             to justify this choice.
#
################################################################################
  species        Al
#     global species definitions
    nucleus             13
    mass                26.9815386
#
    l_hartree           4
#
    cut_pot             3.5          1.5  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         41 5.0
    radial_multiplier   1
    angular_grids       specified
      division   0.6594  110
      division   0.8170  194
      division   0.9059  302
#      division   1.0363  434
#      division   1.1443  590
#      division   1.2621  770
#      division   2.8177  974
#      outer_grid   974
      outer_grid   302
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      3  s   2.
    valence      3  p   1.
#     ion occupancy
    ion_occ      3  s   1.
    ion_occ      2  p   6.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 2.0 A, 2.5 A, 3.0 A, 3.75 A, 4.5 A
#
################################################################################
#  "First tier" - improvements: -199.47 meV to -10.63 meV
     ionic 3 d auto
     ionic 3 p auto
     hydro 4 f 4.7
     ionic 3 s auto
#  "Second tier" - improvements: -5.35 meV to -1.57 meV
#     hydro 5 g 7
#     hydro 3 d 6
#     hydro 2 s 11.6
#     hydro 2 p 0.9
#  "Third tier" - improvements: -0.63 meV to -0.20 meV
#     hydro 5 f 7.6
#     hydro 4 p 7.2
#     hydro 4 s 3.7
#     hydro 4 d 7.6
#  "Fourth tier" - improvements: -0.17 meV to -0.08 meV
#     hydro 4 d 13.6
#     hydro 5 g 11.2
#     hydro 4 d 0.9
#     hydro 1 s 0.4
#     hydro 4 p 0.1
#     hydro 5 f 9.8
#  Further basis functions that fell out of the optimization - noise level...
#     hydro 4 p 5

