# Physical settings
  xc hse06 0.11
  hse_unit bohr-1
#  xc                 hse06 0.11 # omega after Krukau et al. 2006 J. Chem. Phys., 125:224106.
#  hse_unit           bohr^(-1)
#  xc_pre             pbe 10000
  spin               none
  relativistic       atomic_zora scalar
  include_spin_orbit

# k-grid settings  
  k_grid  3 4 4

#calculate_fock_matrix_version 3

# restart
#  elsi_restart read_and_write 10

# Large Calculations
  use_local_index .true. 
  load_balancing .true.  
#  split_atoms
# Charge decomposition
#  output mulliken

# band structure analysis
  output dos -20 30 1000 0.1                                                    
  output species_proj_dos -20 30 1000 0.1                                       
  exx_band_structure_version 1                                                  
                                                                                
  output band_mulliken    0.50   0.00   0.00   0.00   0.00   0.00    21        X   Gamma
  output band_mulliken    0.00   0.00   0.00   0.00   0.50   0.00    21    Gamma       Y
  output band_mulliken    0.50   0.50   0.00   0.00   0.00   0.00    21        L   Gamma
  output band_mulliken    0.00   0.00   0.00   0.00   0.00   0.50    21    Gamma       Z
  output band_mulliken    0.50   0.00   0.50   0.00   0.00   0.00    21        N   Gamma
  output band_mulliken    0.00   0.00   0.00   0.00   0.50   0.50    21    Gamma       M
  output band_mulliken    0.00   0.50   0.50   0.00   0.00   0.50    21        M       Z
  output band_mulliken    0.00   0.00   0.50   0.50   0.00   0.50    21        Z       N
  output band_mulliken    0.50   0.00   0.50   0.50   0.50   0.50    21        N       R
  output band_mulliken    0.50   0.50   0.50   0.00   0.50   0.50    21        R       M
  output band_mulliken    0.00   0.50   0.50   0.00   0.50   0.00    21        M       Y
  output band_mulliken    0.00   0.50   0.00   0.50   0.50   0.00    21        Y       L
  output band_mulliken    0.50   0.50   0.00   0.50   0.50   0.50    21        L       R
  output band_mulliken    0.50   0.50   0.50   0.50   0.00   0.00    21        R       X
  output band_mulliken    0.50   0.00   0.00   0.50   0.00   0.50    21        X       N
  output band_mulliken    0.50   0.00   0.50   0.50   0.50   0.00    21        N       L
  output band_mulliken    0.50   0.50   0.00   0.50   0.00   0.00    21        L       X
  output band_mulliken    0.50   0.50   0.50   0.00   0.00   0.00    21        R   Gamma

#tricline:    X-G-Y|L-G-Z|N-G-M-Z-N-R-M-Y-L-R-X-N-L-X|R-G
#orthorhomic: X-G-Y|S-G-Z|U-G-T-Z-U-R-T-Y-S-R-X-U-S-X|R-G

################################################################################
#
#  FHI-aims code project
#  Volker Blum, 2017
#
#  Suggested "intermediate" defaults for H atom (to be pasted into control.in file)
#
################################################################################
  species        H
#     global species definitions
    nucleus             1
    mass                1.00794
#
    l_hartree           6
#
    cut_pot             4.0  2.0  1.0
    basis_dep_cutoff    1e-4
#     
    radial_base         24 7.0
    radial_multiplier   2
    angular_grids       specified
      division   0.1930   50
      division   0.3175  110
      division   0.4293  194
      division   0.5066  302
      division   0.5626  434
#      division   0.5922  590
#      division   0.6227  974
#      division   0.6868 1202
#      outer_grid  770
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      1  s   1.
#     ion occupancy
    ion_occ      1  s   0.5
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Basis constructed for dimers: 0.5 A, 0.7 A, 1.0 A, 1.5 A, 2.5 A
#
################################################################################
#  "First tier" - improvements: -1014.90 meV to -62.69 meV
     hydro 2 s 2.1
     hydro 2 p 3.5
#  "Second tier" - improvements: -12.89 meV to -1.83 meV
     hydro 1 s 0.85
#     hydro 2 p 3.7
#     hydro 2 s 1.2
  for_aux    hydro 3 d 7
#  "Third tier" - improvements: -0.25 meV to -0.12 meV
#     hydro 4 f 11.2
#     hydro 3 p 4.8
#     hydro 4 d 9
#     hydro 3 s 3.2
################################################################################
#
#  FHI-aims code project
#  Volker Blum, 2017
#
#  Suggested "intermediate" defaults for C atom (to be pasted into control.in file)
#
################################################################################
  species        C
#     global species definitions
    nucleus             6
    mass                12.0107
#
    l_hartree           6
#
    cut_pot             4.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         34 7.0
    radial_multiplier   2
    angular_grids specified
      division   0.2187   50
      division   0.4416  110
      division   0.6335  194
      division   0.7727  302
      division   0.8772  434
#      division   0.9334  590
#      division   0.9924  770
#      division   1.0230  974
#      division   1.5020 1202
#     outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      2  s   2.
    valence      2  p   2.
#     ion occupancy
    ion_occ      2  s   1.
    ion_occ      2  p   1.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.0 A, 1.25 A, 1.5 A, 2.0 A, 3.0 A
#
################################################################################
#  "First tier" - improvements: -1214.57 meV to -155.61 meV
     hydro 2 p 1.7
     hydro 3 d 6
     hydro 2 s 4.9
#  "Second tier" - improvements: -67.75 meV to -5.23 meV
     hydro 4 f 9.8
#     hydro 3 p 5.2
#     hydro 3 s 4.3
  for_aux    hydro 5 g 14.4
#     hydro 3 d 6.2
#  "Third tier" - improvements: -2.43 meV to -0.60 meV
#     hydro 2 p 5.6
#     hydro 2 s 1.4
#     hydro 3 d 4.9
#     hydro 4 f 11.2
#  "Fourth tier" - improvements: -0.39 meV to -0.18 meV
#     hydro 2 p 2.1
#     hydro 5 g 16.4
#     hydro 4 d 13.2
#     hydro 3 s 13.6
#     hydro 4 f 17.6
#  Further basis functions - improvements: -0.08 meV and below
#     hydro 3 s 2
#     hydro 3 p 6
#     hydro 4 d 20
################################################################################
#
#  FHI-aims code project
#  Volker Blum, 2017
#
#  Suggested "intermediate" defaults for N atom (to be pasted into control.in file)
#
################################################################################
  species        N
#     global species definitions
    nucleus             7
    mass                14.0067
#
    l_hartree           6
#
    cut_pot             4.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         35 7.0
    radial_multiplier   2
    angular_grids       specified
      division   0.1841   50
      division   0.3514  110
      division   0.5126  194
      division   0.6292  302
      division   0.6939  434
#      division   0.7396  590
#      division   0.7632  770
#      division   0.8122  974
#      division   1.1604 1202
#      outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      2  s   2.
    valence      2  p   3.
#     ion occupancy
    ion_occ      2  s   1.
    ion_occ      2  p   2.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.0 A, 1.1 A, 1.5 A, 2.0 A, 3.0 A
#
################################################################################
#  "First tier" - improvements: -1193.42 meV to -220.60 meV
     hydro 2 p 1.8
     hydro 3 d 6.8
     hydro 3 s 5.8
#  "Second tier" - improvements: -80.21 meV to -6.86 meV
     hydro 4 f 10.8
#     hydro 3 p 5.8
#     hydro 1 s 0.8
  for_aux    hydro 5 g 16
#     hydro 3 d 4.9
#  "Third tier" - improvements: -4.29 meV to -0.53 meV
#     hydro 3 s 16
#     ionic 2 p auto
#     hydro 3 d 6.6
#     hydro 4 f 11.6
#  "Fourth tier" - improvements: -0.75 meV to -0.25 meV
#     hydro 2 p 4.5
#     hydro 2 s 2.4
#     hydro 5 g 14.4
#     hydro 4 d 14.4
#     hydro 4 f 16.8
# Further basis functions - -0.21 meV and below
#     hydro 3 p 14.8
#     hydro 3 s 4.4
#     hydro 3 d 19.6
#     hydro 5 g 12.8
################################################################################
#
#  FHI-aims code project
#  Volker Blum, 2018
#
#  Suggested "intermediate" defaults for S atom (to be pasted into control.in file)
#
################################################################################
  species        S
#     global species definitions
    nucleus             16
    mass                32.065
#
    l_hartree           6
#
    cut_pot             4.0          2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         44 7.0
    radial_multiplier   2
    angular_grids       specified
      division   0.4665  110
      division   0.5810  194
      division   0.7139  302
      division   0.8274  434
#      division   0.9105  590
#      division   1.0975  770
#      division   1.2028  974
#      outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      3  s   2.
    valence      3  p   4.
#     ion occupancy
    ion_occ      3  s   1.
    ion_occ      3  p   3.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.6 A, 1.9 A, 2.5 A, 3.25 A, 4.0 A
#
################################################################################
#  "First tier" - improvements: -652.81 meV to -45.53 meV
     ionic 3 d auto
     hydro 2 p 1.8
     hydro 4 f 7
     ionic 3 s auto
#  "Second tier" - improvements: -30.20 meV to -1.74 meV
#     hydro 4 d 6.2
for_aux     hydro 5 g 10.8
#     hydro 4 p 4.9
#     hydro 5 f 10
#     hydro 1 s 0.8
#  "Third tier" - improvements: -1.04 meV to -0.20 meV
#     hydro 3 d 3.9
#     hydro 3 d 2.7
#     hydro 5 g 12
#     hydro 4 p 10.4
#     hydro 5 f 12.4
#     hydro 2 s 1.9
#  "Fourth tier" - improvements: -0.35 meV to -0.06 meV
#     hydro 4 d 10.4
#     hydro 4 p 7.2
#     hydro 4 d 10
#     hydro 5 g 19.2
#     hydro 4 s 12

################################################################################
#
#  FHI-aims code project
#  Volker Blum, 2018
#
#  Suggested "intermediate" defaults for I atom (to be pasted into control.in file)
#
#  For elements 49-53 (In-I), the "intermediate" defaults are currently identical to the "tight"
#  defaults and are provided for consistency only. In these cases, I believe that the current
#  "tight" settings cannot be reduced in a simple way. 
#
################################################################################
  species          I
#     global species definitions
    nucleus        53
    mass           126.90447
#
    l_hartree      6
#
    cut_pot        4.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base    64  7.0
    radial_multiplier  2
    angular_grids specified
      division   0.1103  110
      division   0.1515  194
      division   0.9554  302
#      division   1.1196  590
#      division   1.1922  770
#      division   6.1948  974
#      outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      5  s   2.
    valence      5  p   5.
    valence      4  d  10.
#     ion occupancy
    ion_occ      5  s   1.
    ion_occ      5  p   4.
    ion_occ      4  d  10.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 2.22, 2.65, 3.25, 4.25 Ang
#
################################################################################
#  "First tier" - improvements: -270.74 meV to -21.24 meV
     hydro 3 d 4
     hydro 4 f 6.4
     hydro 2 p 1.6
     ionic 5 s auto
#  "Second tier" - improvements: -16.39 meV to -0.39 meV
#     hydro 5 g 9.4
#     hydro 4 f 18.4
#     hydro 6 h 12.4
#     hydro 4 p 4.5
#     hydro 3 d 4.2
#     hydro 3 s 3.0  
#  "Third tier" - max. impr. -0.76 meV, min. impr. -0.06 meV
#     hydro 5 f 15.6
#     hydro 5 g 12
#     hydro 5 d 16
#     hydro 4 f 42   
#     hydro 6 h 15.2
#     ionic 5 p auto
#     hydro 1 s 6.2   
#  Further functions that fell out of the optimization: -0.10 meV and below
#     hydro 4 f 7    
#     hydro 6 p 9    
#     hydro 2 s 6.4  
################################################################################
#
#  FHI-aims code project
#  Volker Blum, 2017
#
#  Suggested "intermediate" defaults for Pb atom (to be pasted into control.in file)
#
################################################################################
  species        Pb
#     global species definitions
    nucleus             82
    mass                207.2
#
    l_hartree           6
#
    cut_pot             4.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         74 7.0
    radial_multiplier   2
    angular_grids specified
      division   0.1064  110
      division   0.1579  194
      division   0.2150  302
      division   1.0164  434
#      division   1.1544  590
#      division   1.1970  770
#      division   7.7779  974
#      outer_grid  974
      outer_grid  434
 ################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      6  s   2.
    valence      6  p   2.
    valence      5  d  10.
    valence      4  f  14.
#     ion occupancy
    ion_occ     6  s    1.
    ion_occ     6  p    1.
    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: 2.225, 2.50, 2.88, 3.625, 4.50
#
################################################################################
#  "First tier" - max. impr. -156.54 meV, min. impr. -14.49 meV
     hydro 3 p 2.3
     hydro 4 f 7.6
     hydro 3 d 3.5
     for_aux    hydro 5 g 9.8
     hydro 3 s 3.2
#  "Second tier" - max. impr. -4.38  meV, min. impr. -0.30 meV
#     hydro 6 h 12.8
#     hydro 3 d 2.4
#     hydro 5 f 7.2
#     hydro 5 f 14.8
#     hydro 4 p 5.4
#     ionic 6 s auto 
#  "Third tier" - max. impr. -0.86 meV, min. impr. -0.16 meV
#     hydro 5 p 14.4
#     hydro 5 g 8.2
#     hydro 4 d 4.6
#     hydro 6 h 12.4
#     hydro 6 d 12.4
#     hydro 4 s 4
#     hydro 5 g 32.8
#     hydro 5 f 9.4
#  Further functions: -0.10 meV and below
#     hydro 5 f 17.6
#     hydro 7 p 19.6
################################################################################
#
#  FHI-aims code project
#  Volker Blum, 2018
#
#  Suggested "intermediate" defaults for Br atom (to be pasted into control.in file)
#
#  For elements 31-35 (Ga-Br), the "intermediate" defaults are currently identical to the "tight"
#  defaults and are provided for consistency only. In these cases, I believe that the current
#  "tight" settings cannot be reduced in a simple way. 
#
################################################################################
  species        Br
#     global species definitions
    nucleus             35
    mass                79.904
#
    l_hartree           6
#
    cut_pot             4.0          2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         56 7.0
    radial_multiplier   2
    angular_grids       specified
      division   0.0871  110
      division   0.1400  194
      division   0.7896  302
      division   0.8837  434
#      division   0.9869  590
#      division   1.0613  770
#      division   2.6835  974
#      outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      4  s   2.
    valence      4  p   5.
    valence      3  d  10.
#     ion occupancy
    ion_occ      4  s   1.
    ion_occ      4  p   4.
    ion_occ      3  d  10.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.90 A, 2.25 A, 2.75 A, 3.25 A, 4.00 A
#
################################################################################
#  "First tier" - improvements: -247.24 meV to -20.97 meV 
     hydro 3 d 4.6
     hydro 2 p 1.7
     hydro 4 f 7.6
     ionic 4 s auto
#  "Second tier" - improvements: -9.01 meV to -0.73 meV
#     hydro 5 g 10.4
#     hydro 3 d 4.1
#     hydro 6 h 14.8
#     hydro 4 p 4.7
#     hydro 1 s 0.7
#     hydro 4 f 12.4
#  "Third tier" - improvements: -0.26 meV and below
#     hydro 5 f 14.8
#     hydro 5 d 7.8
#     hydro 5 g 14.4
#     ionic 4 p auto
#     hydro 3 s 3.2   
#  "Fourth tier" - improvements: -0.09 meV and below
#     hydro 5 f 25.6
#     hydro 5 d 11.2
#     hydro 3 p 3.9
#     hydro 6 h 16.8
#     hydro 5 g 13.2
#     hydro 5 s 5.4   ################################################################################
#
#  FHI-aims code project
#  Volker Blum, 2017
#
#  Suggested "intermediate" defaults for O atom (to be pasted into control.in file)
#
################################################################################
  species        O
#     global species definitions
    nucleus             8
    mass                15.9994
#
    l_hartree           6
#
    cut_pot             4.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         36 7.0
    radial_multiplier   2
     angular_grids specified
      division   0.1817   50
      division   0.3417  110
      division   0.4949  194
      division   0.6251  302
      division   0.8014  434
#      division   0.8507  590
#      division   0.8762  770
#      division   0.9023  974
#      division   1.2339 1202
#      outer_grid 974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      2  s   2.
    valence      2  p   4.
#     ion occupancy
    ion_occ      2  s   1.
    ion_occ      2  p   3.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.0 A, 1.208 A, 1.5 A, 2.0 A, 3.0 A
#
################################################################################
#  "First tier" - improvements: -699.05 meV to -159.38 meV
     hydro 2 p 1.8
     hydro 3 d 7.6
     hydro 3 s 6.4
#  "Second tier" - improvements: -49.91 meV to -5.39 meV
     hydro 4 f 11.6
#     hydro 3 p 6.2
#     hydro 3 d 5.6
  for_aux    hydro 5 g 17.6
#     hydro 1 s 0.75
#  "Third tier" - improvements: -2.83 meV to -0.50 meV
#     ionic 2 p auto
#     hydro 4 f 10.8
#     hydro 4 d 4.7
#     hydro 2 s 6.8
#  "Fourth tier" - improvements: -0.40 meV to -0.12 meV
#     hydro 3 p 5
#     hydro 3 s 3.3
#     hydro 5 g 15.6
#     hydro 4 f 17.6
#     hydro 4 d 14
# Further basis functions - -0.08 meV and below
#     hydro 3 s 2.1
#     hydro 4 d 11.6
#     hydro 3 p 16
#     hydro 2 s 17.2
################################################################################
#
#  FHI-aims code project
#  Volker Blum, 2017
#
#  Suggested "intermediate" defaults for Cl atom (to be pasted into control.in file)
#
################################################################################
  species        Cl
#     global species definitions
    nucleus             17
    mass                35.453
#
    l_hartree           6
#
    cut_pot             4.0          2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         45 7.0
    radial_multiplier   2
    angular_grids       specified
      division   0.4412  110
      division   0.5489  194
      division   0.6734  302
      division   0.7794  434
#      division   0.9402  590
#      division   1.0779  770
#      division   1.1792  974
#      outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      3  s   2.
    valence      3  p   5.
#     ion occupancy
    ion_occ      3  s   1.
    ion_occ      3  p   4.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.65 A, 2.0 A, 2.5 A, 3.25 A, 4.0 A
#
################################################################################
#  "First tier" - improvements: -429.57 meV to -15.03 meV
     ionic 3 d auto
     hydro 2 p 1.9
     hydro 4 f 7.4
     ionic 3 s auto
     for_aux     hydro 5 g 10.4
#  "Second tier" - improvements: -7.84 meV to -0.48 meV
#     hydro 3 d 3.3
#     hydro 5 f 9.8
#     hydro 1 s 0.75
#     hydro 5 g 11.2
#     hydro 4 p 10.4
#  "Third tier" - improvements: -1.00 meV to -0.12 meV
#     hydro 4 d 12.8
#     hydro 4 f 4.6
#     hydro 4 d 10.8
#     hydro 2 s 1.8
#     hydro 3 p 3
#  Further functions that fell out - improvements: -0.10 meV and below
#     hydro 5 f 14.4
#     hydro 4 s 12.8
#     hydro 3 d 11.6
#     hydro 4 s 4.1
