################################################################################
#
#  FHI-aims code project
#  Volker Blum, Maria Dragoumi, Sebastian Kokott 2020
#
#  Suggested "intermediate" defaults for Zn atom (to be pasted into control.in file)
#
################################################################################
  species        Zn
#     global species definitions
    nucleus             30
    mass                65.409
#
    l_hartree           6
#
    cut_pot             4.0          2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         53 7.0
    radial_multiplier   2
    angular_grids       specified
      division   0.4348   50
      division   0.7981  110
      division   1.1328  194
      division   1.3947  302
      division   1.6856  434
#      division   1.8921  590
#      division   2.0877  770
#      division   2.1730  974
#      division   2.5659 1202
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      4  s   2.
    valence      3  p   6.
    valence      3  d  10.
#     ion occupancy
    ion_occ      4  s   1.
    ion_occ      3  p   6.
    ion_occ      3  d   9.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 2.00 A, 2.30 A, 2.85 A, 3.50 A, 4.25 A
#
################################################################################
#  "First tier" - improvements: -270.82 meV to -12.81 meV 
     hydro 2 p 1.7
     hydro 3 s 2.9
     hydro 4 p 5.4
     hydro 4 f 7.8
     hydro 3 d 4.5
#  "Second tier" - improvements: -3.35 meV to -0.82 meV
  for_aux     hydro 5 g 10.8
#     hydro 2 p 2.4
#     hydro 3 s 6.2
#     hydro 3 d 3
#  "Third tier" - improvements: -0.61 meV to -0.12 meV
#     hydro 6 h 15.2
#     ionic 4 p auto
#     hydro 5 s 12.8
#     hydro 4 f 5.4    
#     hydro 4 d 7      
#  Further functions - improvements: -0.16 meV and below
#     hydro 4 f 20   
#     hydro 3 p 2.2  
#     hydro 5 f 6.4  
#     hydro 5 g 8    
