begin unit_cell_cart
bohr
7.3510341   0.0000000  0.0000000
-3.6755170  6.3661823  0.0000000
0.0000000   0.0000000  11.4485573
end unit_cell_cart

begin atoms_frac
Ce1      0.66666700000000      0.33333300000000      0.75412000000000
Ce2      0.33333300000000      0.66666700000000      0.24588000000000
 O      0.66666700000000      0.33333300000000      0.35741800000000
 O      0.33333300000000      0.66666700000000      0.64258200000000
 O      0.00000000000000      0.00000000000000      0.00000000000000
end atoms_frac

! system
num_wann = 14
num_bands = 14
mp_grid 4 4 3

! job control
exclude_bands : 1-30, 45-50
iprint = 2

! plotting
wannier_plot = false
wannier_plot_supercell = 3
bands_plot = true
bands_num_points = 100
bands_plot_format = gnuplot
write_hr = true
write_u_matrices = true

! disentanglement
!dis_win_min = 11.75
!dis_win_max = 18.5
!dis_froz_min = 15.1
!dis_froz_max = 15.6
dis_num_iter = 2000
dis_conv_tol = 1.0E-12
!dis_mix_ratio = 0.9

! wannierisation
num_iter = 0
conv_window = 10
conv_tol = 1e-12

! pp tools
kpath = true
kpath_task = bands
kpath_bands_colour = spin
kpath_num_points=500
begin kpoint_path
G 0.0 0.0 0.0 M 0.5 0.0 0.0
M 0.5 0.0 0.0 K 0.33 0.33 0.0
K 0.33 0.33 0.0 G 0.0 0.0 0.0
G 0.0 0.0 0.0 A 0.0 0.0 0.5
A 0.0 0.0 0.5 L 0.5 0.0 0.5
L 0.5 0.0 0.5 H 0.33 0.33 0.5
H 0.33 0.33 0.5 A 0.0 0.0 0.5
end kpoint_path

kslice = true
kslice_task = fermi_lines
fermi_energy = 11.3244
kslice_2dkmesh = 200 200
kslice_corner =  0.00  0.00  0.00
kslice_b1 =     -0.25  0.25  0.25
kslice_b2 =      0.25 -0.25  0.25
!kslice_fermi_lines_colour = spin

dos = true
dos_project = 3
!dos_energy_min = 8.
!dos_energy_max = 13.
dos_kmesh = 50
!dos_adpt_smr = false
!dos_smr_type = gauss
!dos_smr_fixed_en_width = 0.05

begin projections
Ce1:l=3,mr=4:x=1,0,0
Ce1:l=3,mr=3:x=1,0,0
Ce1:l=3,mr=5:x=1,0,0
Ce1:l=3,mr=2:x=1,0,0
Ce1:l=3,mr=6:x=1,0,0
Ce1:l=3,mr=1:x=1,0,0
Ce1:l=3,mr=7:x=1,0,0
Ce2:l=3,mr=4:x=1,0,0
Ce2:l=3,mr=3:x=1,0,0
Ce2:l=3,mr=5:x=1,0,0
Ce2:l=3,mr=2:x=1,0,0
Ce2:l=3,mr=6:x=1,0,0
Ce2:l=3,mr=1:x=1,0,0
Ce2:l=3,mr=7:x=1,0,0
end projections

begin kpoints
  0.00000000  0.00000000  0.00000000
  0.00000000  0.00000000  0.33333333
  0.00000000  0.00000000  0.66666667
  0.00000000  0.25000000  0.00000000
  0.00000000  0.25000000  0.33333333
  0.00000000  0.25000000  0.66666667
  0.00000000  0.50000000  0.00000000
  0.00000000  0.50000000  0.33333333
  0.00000000  0.50000000  0.66666667
  0.00000000  0.75000000  0.00000000
  0.00000000  0.75000000  0.33333333
  0.00000000  0.75000000  0.66666667
  0.25000000  0.00000000  0.00000000
  0.25000000  0.00000000  0.33333333
  0.25000000  0.00000000  0.66666667
  0.25000000  0.25000000  0.00000000
  0.25000000  0.25000000  0.33333333
  0.25000000  0.25000000  0.66666667
  0.25000000  0.50000000  0.00000000
  0.25000000  0.50000000  0.33333333
  0.25000000  0.50000000  0.66666667
  0.25000000  0.75000000  0.00000000
  0.25000000  0.75000000  0.33333333
  0.25000000  0.75000000  0.66666667
  0.50000000  0.00000000  0.00000000
  0.50000000  0.00000000  0.33333333
  0.50000000  0.00000000  0.66666667
  0.50000000  0.25000000  0.00000000
  0.50000000  0.25000000  0.33333333
  0.50000000  0.25000000  0.66666667
  0.50000000  0.50000000  0.00000000
  0.50000000  0.50000000  0.33333333
  0.50000000  0.50000000  0.66666667
  0.50000000  0.75000000  0.00000000
  0.50000000  0.75000000  0.33333333
  0.50000000  0.75000000  0.66666667
  0.75000000  0.00000000  0.00000000
  0.75000000  0.00000000  0.33333333
  0.75000000  0.00000000  0.66666667
  0.75000000  0.25000000  0.00000000
  0.75000000  0.25000000  0.33333333
  0.75000000  0.25000000  0.66666667
  0.75000000  0.50000000  0.00000000
  0.75000000  0.50000000  0.33333333
  0.75000000  0.50000000  0.66666667
  0.75000000  0.75000000  0.00000000
  0.75000000  0.75000000  0.33333333
  0.75000000  0.75000000  0.66666667
end kpoints