################################################################################
#
#  FHI-aims code project
#  VB, Fritz-Haber Institut, 2007
#
#  Suggested "safe" defaults for Mn atom (to be pasted into control.in file)
#
#  2016/04/21, VB:
#  Comment. Fe and Mn are outliers in the "Delta project", 
#  https://molmod.ugent.be/deltacodesdft . Not by much; in principle
#  consistent with a reasonable designation "tight". 
#
#  However, uncommenting the "d" and "p" function in tier2 of Fe picks up
#  most of the missing total energy of a Fe bulk in DFT-GGA. This is similar
#  to our "tight" defaults for Ni and Co.
#
#  These two basis functions can be enabled by hand below if needed. I am
#  considering making them part of the default; what is keeping me is the 
#  question if this warrants the additional significant CPU time cost
#  for every user expecting "tight".
#
#  2021/04/09 VB, Sebastian Kokott, Maria Dragoumi
#  Added tier 2 d and p function to "really_tight" defaults, analogous to "tight".
#
################################################################################
  species        Mn
#     global species definitions
    nucleus             25
    mass                54.938045
#
    l_hartree           8
#
    cut_pot             4.0          2.0  1.0
    basis_dep_cutoff    0.d0
#
    radial_base         50 7.0
    radial_multiplier   2
    angular_grids       specified
      division   0.0766  110
      division   0.4670  194
      division   0.6204  302
      division   0.6787  434
      division   0.8422  590
#      division   0.9943  770
#      division   2.4437  974
#      outer_grid  974
      outer_grid  590
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      4  s   2.
    valence      3  p   6.
    valence      3  d   5.
#     ion occupancy
    ion_occ      4  s   1.
    ion_occ      3  p   6.
    ion_occ      3  d   4.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.40 A, 1.60 A, 2.10 A, 2.75 A, 3.75 A
#
################################################################################
#  "First tier" - improvements: -466.21 meV to -15.27 meV 
     hydro 4 f 9.6
     hydro 3 d 3.2
     hydro 2 p 2
     hydro 5 g 13.6
     hydro 3 s 3.3
#  "Second tier" - improvements: -21.45 meV to -1.55 meV
     hydro 3 d 6
#     hydro 6 h 19.2
#     hydro 4 f 6.4
#     hydro 4 f 17.2
     hydro 3 p 3.1
#     hydro 3 d 6.2
#     hydro 5 g 10.8
#     hydro 3 s 3.8
#  "Third tier" - improvements: -1.38 meV to -0.13 meV
#     hydro 5 p 8.6   -1.38 meV
#     hydro 6 h 16    -0.73 meV
#     hydro 3 d 10.8  -0.43 meV
#     hydro 5 f 6.8   # forced: -0.26 meV
#     hydro 5 g 6.4   # forced: -0.21 meV
#     hydro 5 s 9.8   # forced: -0.13 meV
#  Further functions: improvements -0.32 meV and below
#     hydro 3 p 19.6  # -0.32 meV
#     hydro 5 f 28.4  # -0.20 meV
#     hydro 4 f 26    # -0.08 meV
#     hydro 3 p 3.5
#     hydro 5 g 14.8
#     hydro 5 s 9
#     hydro 4 p 16.8
#     hydro 6 h 18
#     hydro 4 d 13.6
