mirror of https://gitlab.com/QEF/q-e.git
109 lines
3.2 KiB
Plaintext
109 lines
3.2 KiB
Plaintext
spinors = .false.
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num_iter = 10000
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conv_tol = 1e-10
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conv_window = 5
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write_hr = .true.
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guiding_centres = .true.
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gamma_only = .false.
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bands_plot = .true.
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write_u_matrices = .true.
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write_xyz = .true.
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wannier_plot = .true.
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wannier_plot_list = 2
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begin projections
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f=0.25,0.25,0.25:sp3
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end projections
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num_wann = 4
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num_bands = 4
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exclude_bands = 5-20
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mp_grid = 4 4 4
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begin kpoint_path
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L 0.50000 0.50000 0.50000 G 0.00000 0.00000 0.00000
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G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.50000
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X 0.50000 0.00000 0.50000 K 0.37500 0.37500 0.75000
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K 0.37500 0.37500 0.75000 G 0.00000 0.00000 0.00000
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end kpoint_path
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begin atoms_frac
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Si 0.0 0.0 0.0
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Si 0.25 0.25 0.25
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end atoms_frac
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begin unit_cell_cart
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ang
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-2.7152611851241253 0.0 2.7152611851241253
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0.0 2.7152611851241253 2.7152611851241253
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-2.7152611851241253 2.7152611851241253 0.0
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end unit_cell_cart
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begin kpoints
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0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.25000000
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0.00000000 0.00000000 0.50000000
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0.00000000 0.00000000 0.75000000
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0.00000000 0.25000000 0.00000000
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0.00000000 0.25000000 0.25000000
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0.00000000 0.25000000 0.50000000
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0.00000000 0.25000000 0.75000000
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0.00000000 0.50000000 0.00000000
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0.00000000 0.50000000 0.25000000
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0.00000000 0.50000000 0.50000000
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0.00000000 0.50000000 0.75000000
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0.00000000 0.75000000 0.00000000
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0.00000000 0.75000000 0.25000000
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0.00000000 0.75000000 0.50000000
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0.00000000 0.75000000 0.75000000
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0.25000000 0.00000000 0.00000000
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0.25000000 0.00000000 0.25000000
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0.25000000 0.00000000 0.50000000
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0.25000000 0.00000000 0.75000000
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0.25000000 0.25000000 0.00000000
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0.25000000 0.25000000 0.25000000
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0.25000000 0.25000000 0.50000000
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0.25000000 0.25000000 0.75000000
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0.25000000 0.50000000 0.00000000
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0.25000000 0.50000000 0.25000000
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0.25000000 0.50000000 0.50000000
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0.25000000 0.50000000 0.75000000
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0.25000000 0.75000000 0.00000000
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0.25000000 0.75000000 0.25000000
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0.25000000 0.75000000 0.50000000
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0.25000000 0.75000000 0.75000000
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0.50000000 0.00000000 0.00000000
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0.50000000 0.00000000 0.25000000
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0.50000000 0.00000000 0.50000000
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0.50000000 0.00000000 0.75000000
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0.50000000 0.25000000 0.00000000
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0.50000000 0.25000000 0.25000000
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0.50000000 0.25000000 0.50000000
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0.50000000 0.25000000 0.75000000
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0.50000000 0.50000000 0.00000000
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0.50000000 0.50000000 0.25000000
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0.50000000 0.50000000 0.50000000
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0.50000000 0.50000000 0.75000000
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0.50000000 0.75000000 0.00000000
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0.50000000 0.75000000 0.25000000
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0.50000000 0.75000000 0.50000000
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0.50000000 0.75000000 0.75000000
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0.75000000 0.00000000 0.00000000
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0.75000000 0.00000000 0.25000000
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0.75000000 0.00000000 0.50000000
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0.75000000 0.00000000 0.75000000
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0.75000000 0.25000000 0.00000000
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0.75000000 0.25000000 0.25000000
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0.75000000 0.25000000 0.50000000
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0.75000000 0.25000000 0.75000000
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0.75000000 0.50000000 0.00000000
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0.75000000 0.50000000 0.25000000
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0.75000000 0.50000000 0.50000000
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0.75000000 0.50000000 0.75000000
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0.75000000 0.75000000 0.00000000
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0.75000000 0.75000000 0.25000000
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0.75000000 0.75000000 0.50000000
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0.75000000 0.75000000 0.75000000
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end kpoints
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