
spin none
#relativistic atomic_zora scalar # optimization (forces)
relativistic zora scalar 1E-9  # single point
xc pbe

k_grid 8 8 1
output k_point_list # print k points file 
#k_points_external # specify kpoints 

#empty_states 1
occupation_type fermi 0.1

preconditioner kerker 1.0 # mixing 
mixer pulay 
n_max_pulay 20
charge_mix_param 0.20000000000000001

KS_method elpa # eigenvalue solver parallelization
#use_local_index if_scalapack
#load_balancing .true.
#collect_eigenvectors .false.

sc_accuracy_rho 1E-2 # only give dummy value here
sc_accuracy_etot 1E-4
sc_iter_limit 200
restart_write_only restart.dat

#dry_run # check input

################################################################################
#
#  FHI-aims code project
# Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for W atom (to be pasted into control.in file)
#
################################################################################
  species          W
#     global species definitions
    nucleus        74
    mass           183.84
#
    l_hartree      6
#
    cut_pot        4.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base    71  7.0
    radial_multiplier  2
    angular_grids specified
      division   0.2901   50
      division   0.6986  110
      division   1.0528  194
      division   1.2659  302
      division   1.5223  434
#      division   1.8111  590
#      division   2.0105  770
#      division   2.0413  974
#      division   2.8804 1202
#      outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      6  s   2.
    valence      5  p   6.
    valence      5  d   4.
    valence      4  f  14.
#     ion occupancy
    ion_occ      6  s   1.
    ion_occ      5  p   6.
    ion_occ      5  d   3.
    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: 1.775, 1.99, 2.50, 3.25, 4.50 AA
#
################################################################################
#
#  "First tier" - improvements: -603.77 meV to -28.99 meV
     hydro 4 f 7.8
     hydro 4 d 5.8
     ionic 6 p auto
     hydro 5 g 12.4
     ionic 6 s auto
#  "Second tier" - improvements: -28.30 meV to -1.31 meV
#     hydro 6 h 16.8
#     ionic 5 d auto
#     hydro 4 f 8.6
#     hydro 5 g 16.8
#     hydro 5 d 8.4
#     hydro 3 p 3.3
#     hydro 1 s 0.55   
#  "Third tier" - max. impr. -1.79 meV, min. impr. -0.26 meV
#     hydro 5 f 10.8
#     hydro 5 g 34.4
#     hydro 6 h 20.8
#     hydro 5 g 12.8
#     hydro 2 p 1.6
#     hydro 4 s 4.7  
#     hydro 6 d 18.4 
#  "Fourth tier" -0.46 max. impr. - meV, min. impr. -0.09 meV
#     hydro 6 h 21.6
#     hydro 5 f 22.4
#     hydro 4 f 4
#     hydro 5 p 9.6
#     hydro 6 d 17.2
#     hydro 3 p 5.2
#     hydro 5 g 4.7
#     hydro 6 s 7.6
################################################################################
#
#  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
     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
