################################################################################
#
#  FHI-aims code project
#  VB, Fritz-Haber Institut, 2007
#
#  Suggested "safe" defaults for B atom (to be pasted into control.in file)
#
################################################################################
  species        B
#     global species definitions
    nucleus             5
    mass                10.811
#
    l_hartree           8
#
    cut_pot             4.0  2.0  1.0
    basis_dep_cutoff    0.d0
#
    radial_base         32 7.0
    radial_multiplier   2
    angular_grids       specified
      division   0.3742  110
      division   0.5197  194
      division   0.5753  302
      division   0.7664  434
#      division   0.8392  770
#      division   1.6522  974
#      outer_grid   974
      outer_grid   590
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      2  s   2.
    valence      2  p   1.
#     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: 1.25 A, 1.625 A, 2.5 A, 3.5 A
#
################################################################################
#  "First tier" - improvements: -710.52 meV to -92.39 meV
     hydro 2 p 1.4
     hydro 3 d 4.8
     hydro 2 s 4
#  "Second tier" - improvements: -33.88 meV to -2.20 meV
     hydro 4 f 7.8
     hydro 3 p 4.2
     hydro 3 s 3.3
     hydro 5 g 11.2
     hydro 3 d 5.4
#  "Third tier" - improvements: -1.28 meV to -0.36 meV
#     hydro 2 p 4.7
#     hydro 2 s 8.4
#     hydro 4 d 5.8
#  "Fourth tier" - improvements: -0.25 meV to -0.12 meV
#     hydro 3 p 2.2
#     hydro 3 s 3
#     hydro 4 f 9.8
#     hydro 5 g 12.8
#     hydro 4 d 10
#  Further functions
#     hydro 4 f 14
#     hydro 3 p 12.4
