mirror of https://gitlab.com/QEF/q-e.git
120 lines
3.6 KiB
Plaintext
120 lines
3.6 KiB
Plaintext
conv_window = 3
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num_iter = 0
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iprint = 1
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kmesh_tol = 1e-4
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Begin Projections
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Mn:s;d
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O:p
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End Projections
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dis_num_iter = 2000
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dis_mix_ratio = 1.0
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exclude_bands : 1-10
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num_wann = 18
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num_bands = 26
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dis_win_min = 5.0
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dis_win_max = 35.0
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dis_froz_min= 5.0
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dis_froz_max= 18.0
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write_u_matrices = true
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Begin Unit_Cell_Cart
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Bohr
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8.23859516 4.06306984 4.06306984
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4.06306984 8.23859516 4.06306984
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4.06306984 4.06306984 8.23859516
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End Unit_Cell_Cart
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Begin Atoms_frac
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Mn 0.00 0.00 0.00
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Mn 0.50 0.50 -0.50
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O 0.75 -0.25 -0.25
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O 1.25 0.25 -0.75
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End Atoms_frac
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mp_grid = 4 4 4
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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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bands_plot= true
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bands_num_points = 75
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begin kpoint_path
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Γ 0.0000000000 0.0000000000 0.0000000000 X 0.5000000000 0.0000000000 0.5000000000
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X 0.5000000000 0.0000000000 0.5000000000 U 0.6250000000 0.2500000000 0.6250000000
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U 0.6250000000 0.2500000000 0.6250000000 K 0.3750000000 0.3750000000 0.7500000000
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K 0.3750000000 0.3750000000 0.7500000000 Γ 0.0000000000 0.0000000000 0.0000000000
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Γ 0.0000000000 0.0000000000 0.0000000000 L 0.5000000000 0.5000000000 0.5000000000
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L 0.5000000000 0.5000000000 0.5000000000 W 0.5000000000 0.2500000000 0.7500000000
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W 0.5000000000 0.2500000000 0.7500000000 X 0.5000000000 0.0000000000 0.5000000000
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end kpoint_path
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