  xc hse06 0.11
  hse_unit bohr-1
  relativistic atomic_zora scalar

  include_spin_orbit

  restart wf
  restart_save_iterations 1
  k_grid 3 3 3
  override_illconditioning .true.

#  output dos -20 30 1000 0.1
#  output species_proj_dos -20 30 1000 0.1
#  output mulliken
  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
################################################################################
#
#  FHI-aims code project
# Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" 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
################################################################################
#
# For methods that use the localized form of the "resolution of identity" for
# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
# hybrid density functional calculations, the highest accuracy can be obtained by
# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
# function to the construction of the product basis set for the expansion.
# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
#
################################################################################
#
# for_aux hydro 5 g 6.0
################################################################################
#
#  FHI-aims code project
# Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" 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
################################################################################
#
# For methods that use the localized form of the "resolution of identity" for
# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
# hybrid density functional calculations, the highest accuracy can be obtained by
# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
# function to the construction of the product basis set for the expansion.
# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
#
################################################################################
#
# for_aux hydro 5 g 6.0
################################################################################
#
#  FHI-aims code project
# Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" 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
################################################################################
#
# For methods that use the localized form of the "resolution of identity" for
# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
# hybrid density functional calculations, the highest accuracy can be obtained by
# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
# function to the construction of the product basis set for the expansion.
# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
#
################################################################################
#
# for_aux hydro 5 g 6.0
################################################################################
#
#  FHI-aims code project
# Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for S atom (to be pasted into control.in file)
#
#  Revised Jan 04, 2011, following tests (SiC) done by Lydia Nemec: 
#     d and g functions of tier 2 now enabled by default.
#
################################################################################
  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

################################################################################
#
# For methods that use the localized form of the "resolution of identity" for
# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
# hybrid density functional calculations, the highest accuracy can be obtained by
# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
# function to the construction of the product basis set for the expansion.
# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
#
################################################################################
#
# for_aux hydro 5 g 6.0
#################################################################################
##
##  FHI-aims code project
## Volker Blum, Fritz Haber Institute Berlin, 2009
##
##  Suggested "tight" defaults for Br atom (to be pasted into control.in file)
##
#################################################################################
#  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
#for_aux     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, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" 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, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for Cl atom (to be pasted into control.in file)
#
#  Revised Jan 04, 2011, following tests (SiC) done by Lydia Nemec: 
#     d function of tier 2 now enabled by default.
#
################################################################################
  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
################################################################################
#
# For methods that use the localized form of the "resolution of identity" for
# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
# hybrid density functional calculations, the highest accuracy can be obtained by
# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
# function to the construction of the product basis set for the expansion.
# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
#
################################################################################
#
# for_aux hydro 5 g 6.0

################################################################################
#
#  FHI-aims code project
# Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for I atom (to be pasted into control.in file)
#
################################################################################
  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
for_aux     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
