################################################################################
#
#  FHI-aims code project
#  Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for Fr 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
#  Fr atom is a large atom. However, this is very expensive. The radius should be
#  much smaller in real-world situations, where Fr will be ionic. Please check 
#  and reduce the cutoff radius explicitly.
#
################################################################################
  species        Fr
#     global species definitions
    nucleus             87
    mass                223
#
    l_hartree           6
#
    cut_pot             6.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         75 7.0
    radial_multiplier   2
    angular_grids specified
      division   0.5994  110
      division   0.8769  194
      division   1.1095  302
      division   1.2801  434
#      division   1.4253  590
#      division   7.7751  974
#      outer_grid  974
      outer_grid  434
 ################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      7  s   1.
    valence      6  p   6.
    valence      5  d  10.
    valence      4  f  14.
#     ion occupancy
    ion_occ     7  s    0.
    ion_occ     6  p    6.
    ion_occ     5  d   10.
    ion_occ     4  f   14.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 2.85, 3.50, 4.43, 5.50 AA
#
################################################################################
#  "First tier" - max. impr. -109.37 meV, min. impr. -6.38 meV
     hydro 3 d 3.6
     hydro 4 f 6.4
     ionic 7 p auto
     hydro 4 s 2.8
     hydro 5 g 8.2
#  "Second tier" - max. impr. -4.96 meV, min. impr. -0.20 meV
#     hydro 4 f 16.4
#     hydro 4 d 3.9
#     hydro 5 f 6.2
#     hydro 6 h 11.2
#     hydro 3 s 2.1
#     hydro 5 g 7
#     hydro 2 p 1.6
#  "Third tier" - max. impr. -0.23 meV, min. impr. -0.06 meV
#     hydro 5 d 8.2
#     hydro 3 p 2.1
#     hydro 1 s 12
#     hydro 6 h 9
#     hydro 5 g 28.4
#     hydro 6 f 14.4
#  Further functions - impr. -0.06 meV and below
#     hydro 5 d 12
#     hydro 4 p 4
