mirror of https://gitlab.com/QEF/q-e.git
51 lines
1.1 KiB
Plaintext
51 lines
1.1 KiB
Plaintext
num_bands = 4
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num_wann = 4
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use_ws_distance = .true.
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write_hr = .true.
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write_xyz = .true.
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write_u_matrices = .true.
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bands_plot = .true.
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bands_num_points = 40
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begin kpoint_path
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G 0.000 0.000 0.000 X 0.500 0.000 0.500
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X 0.500 0.000 0.500 U 0.625 0.250 0.625
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K 0.375 0.375 0.750 G 0.000 0.000 0.000
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G 0.000 0.000 0.000 L 0.500 0.500 0.500
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L 0.500 0.500 0.500 W 0.500 0.250 0.750
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W 0.500 0.250 0.750 U 0.500 0.000 0.500
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end kpoint_path
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num_iter = 100
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num_print_cycles = 10
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Begin Atoms_Frac
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Si 0.00 0.00 0.00
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Si 0.25 0.25 0.25
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End Atoms_Frac
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Begin Projections
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f = 0.0, 0.0, 0.0 : sp3
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End Projections
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begin unit_cell_cart
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bohr
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-5.1315510 0.00000 5.1315510
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0.00000 5.1315510 5.1315510
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-5.1315510 5.1315510 0.00000
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end unit_cell_cart
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mp_grid = 2 2 2
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begin kpoints
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0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.50000000
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0.00000000 0.50000000 0.00000000
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0.00000000 0.50000000 0.50000000
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0.50000000 0.00000000 0.00000000
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0.50000000 0.00000000 0.50000000
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0.50000000 0.50000000 0.00000000
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0.50000000 0.50000000 0.50000000
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end kpoints
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