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114 lines (100 loc) · 3.1 KB
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num_wann = 9
num_iter = 50
!here we exclude all bands except the O2p bands
exclude_bands : 1,2,3,4,5,6,7,8,9,10,11
guiding_centres = T
begin atoms_frac
Ba 0.0 0.0 0.0
Ti 0.5 0.5 0.5
O 0.0 0.5 0.5
O 0.5 0.5 0.0
O 0.5 0.0 0.5
end atoms_frac
begin kpoint_path
L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000
G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000
X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000
K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000
end kpoint_path
bands_plot =T
!!To plot the WF
!wannier_plot = T
!wannier_plot_supercell = 2
!wannier_plot_list = 2
!restart = plot
begin projections
O:p
end projections
begin unit_cell_cart
bohr
7.44266 0.0 0.0
0.0 7.44266 0.0
0.0 0.0 7.44266
end unit_cell_cart
mp_grid : 4 4 4
begin kpoints
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.25000000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.75000000
0.00000000 0.25000000 0.00000000
0.00000000 0.25000000 0.25000000
0.00000000 0.25000000 0.50000000
0.00000000 0.25000000 0.75000000
0.00000000 0.50000000 0.00000000
0.00000000 0.50000000 0.25000000
0.00000000 0.50000000 0.50000000
0.00000000 0.50000000 0.75000000
0.00000000 0.75000000 0.00000000
0.00000000 0.75000000 0.25000000
0.00000000 0.75000000 0.50000000
0.00000000 0.75000000 0.75000000
0.25000000 0.00000000 0.00000000
0.25000000 0.00000000 0.25000000
0.25000000 0.00000000 0.50000000
0.25000000 0.00000000 0.75000000
0.25000000 0.25000000 0.00000000
0.25000000 0.25000000 0.25000000
0.25000000 0.25000000 0.50000000
0.25000000 0.25000000 0.75000000
0.25000000 0.50000000 0.00000000
0.25000000 0.50000000 0.25000000
0.25000000 0.50000000 0.50000000
0.25000000 0.50000000 0.75000000
0.25000000 0.75000000 0.00000000
0.25000000 0.75000000 0.25000000
0.25000000 0.75000000 0.50000000
0.25000000 0.75000000 0.75000000
0.50000000 0.00000000 0.00000000
0.50000000 0.00000000 0.25000000
0.50000000 0.00000000 0.50000000
0.50000000 0.00000000 0.75000000
0.50000000 0.25000000 0.00000000
0.50000000 0.25000000 0.25000000
0.50000000 0.25000000 0.50000000
0.50000000 0.25000000 0.75000000
0.50000000 0.50000000 0.00000000
0.50000000 0.50000000 0.25000000
0.50000000 0.50000000 0.50000000
0.50000000 0.50000000 0.75000000
0.50000000 0.75000000 0.00000000
0.50000000 0.75000000 0.25000000
0.50000000 0.75000000 0.50000000
0.50000000 0.75000000 0.75000000
0.75000000 0.00000000 0.00000000
0.75000000 0.00000000 0.25000000
0.75000000 0.00000000 0.50000000
0.75000000 0.00000000 0.75000000
0.75000000 0.25000000 0.00000000
0.75000000 0.25000000 0.25000000
0.75000000 0.25000000 0.50000000
0.75000000 0.25000000 0.75000000
0.75000000 0.50000000 0.00000000
0.75000000 0.50000000 0.25000000
0.75000000 0.50000000 0.50000000
0.75000000 0.50000000 0.75000000
0.75000000 0.75000000 0.00000000
0.75000000 0.75000000 0.25000000
0.75000000 0.75000000 0.50000000
0.75000000 0.75000000 0.75000000
end kpoints