################################################################################
#
#  FHI-aims code project
#  VB, Fritz-Haber Institut, 2009
#
#  Suggested "light" defaults for Be 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 one further p function to Be, light, as a result of analysis of
#             Delta test. Atomic Be has a closed s shell, but does not
#             have a p-type orbital of its own. By including a second p-type radial
#             function in the basis set, Be is on par with the 2p elements B-Cl in
#             the same period. 
#
################################################################################
  species        Be
#     global species definitions
    nucleus             4
    mass                9.012182
#
    l_hartree           4
#
    cut_pot             3.5  1.5  1.0
    basis_dep_cutoff    1e-4
#     
    radial_base         31 5.0
    radial_multiplier   1
    angular_grids       specified
      division   0.4283  110
      division   0.4792  194
      division   0.5061  302
#      division   0.7227  434
#      division   0.8724  590
#      division   0.9555  770
#      division   2.9770  974
#      outer_grid   974
      outer_grid 302
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      2  s   2.
#     ion occupancy
    ion_occ      2  s   1.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.75 A, 2.0 A, 2.375 A, 3.00 A, 4.00 A
#
################################################################################
#  "First tier" - improvements: -677.26 meV to -34.75 meV
     ionic 2 p auto
     hydro 3 s 2.9
     hydro 3 d 3.5
#  "Second tier" - improvements: -16.34 meV to -1.26 meV
     hydro 3 p 3.1
#     hydro 4 d 4.7
#     hydro 3 p 2.4
#     hydro 4 f 7.6
#     hydro 2 s 2.9
#  "Third tier" - improvements: -0.27 meV to -0.05 meV
#     hydro 2 p 8.2
#     hydro 5 g 10.8
#     hydro 4 f 7
#     hydro 3 s 2.3
#     hydro 4 d 3.8
