################################################################################
#
#  FHI-aims code project
#  Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for Cs atom (to be pasted into control.in file)
#
#  The onset of the cutoff pot'l is set to 6 A by default, because the neutral
#  Cs atom is a large atom. However, this is very expensive. The radius should be
#  much smaller in real-world situations, where Cs will be ionic. Please check 
#  and reduce the cutoff radius explicitly.
#
#  2016/03/28 Added single d function from tier 2 to default settings; significant
#             improvement in Delta project.
#
################################################################################
  species          Cs
#     global species definitions
    nucleus        55
    mass           132.9054519
#
    l_hartree      6
#
    cut_pot        6.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base    65  7.0
    radial_multiplier  2
    angular_grids specified
      division   0.7542  110
      division   1.0056  194
      division   1.2887  302
      division   1.4138  434
#      division   1.5042  590
#      division   1.6519  770
#      outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      6  s   1.
    valence      5  p   6.
    valence      4  d  10.
#     ion occupancy
    ion_occ      6  s   0.
    ion_occ      5  p   6.
    ion_occ      4  d  10.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 2.70, 3.50, 4.50, 5.50 Ang
#
################################################################################
#  "First tier" - improvements: -138.41 meV to -7.10 meV
     hydro 3 d 3.9
     hydro 4 f 6.4
     hydro 3 p 2.3
     hydro 4 s 2.7
#  "Second tier" - improvements: -6.08 meV to -0.77 meV
     hydro 4 d 3.9
#     hydro 4 f 20.8
#     hydro 5 g 8.6
#     hydro 5 f 41.6
#     hydro 6 h 11.6
#     hydro 4 p 7.0  
#     hydro 4 s 3.8
#  "Third tier" - max. impr. -0.54 meV, min. impr. -0.09 meV
#     hydro 5 d 10
#     hydro 5 f 17.6
#     hydro 4 p 3.5
#     hydro 5 f 7.4
#     hydro 1 s 2.3
#     hydro 5 g 11.6
#  One more function - impr. -0.05 meV
#     hydro 6 d 17.2
