mirror of https://gitlab.com/QEF/q-e.git
74 lines
2.1 KiB
Plaintext
74 lines
2.1 KiB
Plaintext
conv_tol = 1d-13
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conv_window = 5
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num_iter = 1000
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iprint = 2
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Begin Projections
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Ti:d
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O:p
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End Projections
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dis_conv_tol = 1d-13
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dis_conv_window = 9
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dis_num_iter = 1500
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num_wann = 22
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num_bands = 22
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exclude_bands : 1-12,35-38
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write_u_matrices = .true.
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Begin Unit_Cell_Cart
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Ang
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4.5940999985 0.0000000000 0.0000000000
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0.0000000000 4.5940999985 0.0000000000
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0.0000000000 0.0000000000 2.9588999748
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End Unit_Cell_Cart
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Begin Atoms_Cart
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Ang
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Ti 0.0000000 0.0000000 0.0000000
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Ti 2.2970525 2.2970525 1.4794516
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O 1.4044179 1.4044179 0.0000000
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O 3.7014704 0.8926346 1.4794516
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O 0.8926346 3.7014704 1.4794516
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O 3.1896871 3.1896871 0.0000000
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End Atoms_Cart
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mp_grid = 2 2 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 0.50000000 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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0.50000000 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 0.50000000 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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End Kpoints
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write_hr = false
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bands_plot= true
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bands_num_points = 50
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begin kpoint_path
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G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.00000
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X 0.50000 0.00000 0.00000 M 0.50000 -0.50000 0.00000
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M 0.50000 -0.50000 0.00000 X 0.00000 -0.50000 0.00000
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X 0.00000 -0.50000 0.00000 R 0.00000 -0.50000 0.50000
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R 0.00000 -0.50000 0.50000 Z 0.00000 0.00000 0.50000
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Z 0.00000 0.00000 0.50000 R 0.50000 0.00000 0.50000
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R 0.50000 0.00000 0.50000 A 0.50000 -0.50000 0.50000
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A 0.50000 -0.50000 0.50000 G 0.00000 0.00000 0.00000
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G 0.00000 0.00000 0.00000 R -0.50000 0.00000 0.50000
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R -0.50000 0.00000 0.50000 X 0.00000 0.50000 0.00000
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end kpoint_path
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