################################################################################
#
#  FHI-aims code project
#  Volker Blum, 2018
#
#  Suggested "intermediate" defaults for Zr atom (to be pasted into control.in file)
#
################################################################################
  species          Zr
#     global species definitions
    nucleus        40
    mass           91.224
#
    l_hartree      6
#
    cut_pot        4.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base    58  7.0
    radial_multiplier  2
    angular_grids specified
      division   0.3653   50
      division   0.8035  110
      division   1.2273  194
      division   1.4586  302
      division   1.6764  434
#      division   1.9671  590
#      division   2.1961  770
#      division   2.3240  974
#      division   3.4772 1202
#      outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      5  s   2.
    valence      4  p   6.
    valence      4  d   2.
#     ion occupancy
    ion_occ      5  s   1.
    ion_occ      4  p   6.
    ion_occ      4  d   1.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.9, 2.25, 3.00, 4.00 Ang
#
################################################################################
#  "First tier" - improvements: -605.96 meV to -18.06 meV
     hydro 4 f 7.2
     ionic 4 d auto
     ionic 5 p auto
  for_aux   hydro 5 g 10.4
     ionic 5 s auto
#  "Second tier" - improvements: -32.47 meV to -1.41 meV
#     hydro 4 f 10.4
#     hydro 6 h 14.8
#     hydro 4 d 6.2
#     hydro 4 p 4.4
#     hydro 4 f 20
#     hydro 5 s 6
#  "Third tier" - improvements: -1.99 meV and lower.
#     hydro 4 f 5.8
#     hydro 5 g 10.8
#     hydro 2 p 1
#     hydro 3 d 8
#     hydro 6 h 14.4
#     hydro 1 s 0.9  
#  Further functions (approx -0.40 meV and below possible)
