mirror of https://github.com/abinit/abinit.git
119 lines
3.8 KiB
Plaintext
119 lines
3.8 KiB
Plaintext
! Silicon - drh
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!comment out for second run
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postproc_setup = .true.
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num_iter = 100
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!comment out for first run
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!restart = plot
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!restart = wannierise
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!optional for first run
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!wannier_plot = .true.
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!wannier_plot_supercell = 3
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!bands_plot = .true.
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begin kpoint_path
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L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000
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G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000
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X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000
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K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000
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end kpoint_path
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wvfn_formatted = .false.
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num_wann = 4
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num_bands = 10
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exclude_bands = 5-10
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begin projections
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!site:ang_mtm:zaxis:xaxis:radial:zona:box-size
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f=0.125,0.125,0.125 : l=0, mr=1 : r=4, zona= 0.5
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f=0.625,0.125,0.125 : l=0, mr=1 : r=4, zona= 0.5
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f=0.125,0.625,0.125 : l=0, mr=1 : r=4, zona= 0.5
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f=0.125,0.125,0.625 : l=0, mr=1 : r=4, zona= 0.5
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end projections
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mp_grid = 4 4 4
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begin unit_cell_cart
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0.0000000 2.7154729 2.7154729
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2.7154729 0.0000000 2.7154729
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2.7154729 2.7154729 0.0000000
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end unit_cell_cart
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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 kpoints
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0.00000000 0.00000000 0.00000000
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0.25000000 0.00000000 0.00000000
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0.50000000 0.00000000 0.00000000
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-0.25000000 0.00000000 0.00000000
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0.00000000 0.25000000 0.00000000
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0.25000000 0.25000000 0.00000000
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0.50000000 0.25000000 0.00000000
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-0.25000000 0.25000000 0.00000000
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0.00000000 0.50000000 0.00000000
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0.25000000 0.50000000 0.00000000
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0.50000000 0.50000000 0.00000000
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-0.25000000 0.50000000 0.00000000
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0.00000000 -0.25000000 0.00000000
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0.25000000 -0.25000000 0.00000000
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0.50000000 -0.25000000 0.00000000
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-0.25000000 -0.25000000 0.00000000
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0.00000000 0.00000000 0.25000000
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0.25000000 0.00000000 0.25000000
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0.50000000 0.00000000 0.25000000
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-0.25000000 0.00000000 0.25000000
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0.00000000 0.25000000 0.25000000
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0.25000000 0.25000000 0.25000000
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0.50000000 0.25000000 0.25000000
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-0.25000000 0.25000000 0.25000000
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0.00000000 0.50000000 0.25000000
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0.25000000 0.50000000 0.25000000
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0.50000000 0.50000000 0.25000000
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-0.25000000 0.50000000 0.25000000
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0.00000000 -0.25000000 0.25000000
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0.25000000 -0.25000000 0.25000000
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0.50000000 -0.25000000 0.25000000
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-0.25000000 -0.25000000 0.25000000
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0.00000000 0.00000000 0.50000000
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0.25000000 0.00000000 0.50000000
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0.50000000 0.00000000 0.50000000
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-0.25000000 0.00000000 0.50000000
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0.00000000 0.25000000 0.50000000
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0.25000000 0.25000000 0.50000000
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0.50000000 0.25000000 0.50000000
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-0.25000000 0.25000000 0.50000000
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0.00000000 0.50000000 0.50000000
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0.25000000 0.50000000 0.50000000
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0.50000000 0.50000000 0.50000000
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-0.25000000 0.50000000 0.50000000
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0.00000000 -0.25000000 0.50000000
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0.25000000 -0.25000000 0.50000000
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0.50000000 -0.25000000 0.50000000
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-0.25000000 -0.25000000 0.50000000
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0.00000000 0.00000000 -0.25000000
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0.25000000 0.00000000 -0.25000000
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0.50000000 0.00000000 -0.25000000
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-0.25000000 0.00000000 -0.25000000
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0.00000000 0.25000000 -0.25000000
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0.25000000 0.25000000 -0.25000000
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0.50000000 0.25000000 -0.25000000
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-0.25000000 0.25000000 -0.25000000
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0.00000000 0.50000000 -0.25000000
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0.25000000 0.50000000 -0.25000000
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0.50000000 0.50000000 -0.25000000
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-0.25000000 0.50000000 -0.25000000
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0.00000000 -0.25000000 -0.25000000
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0.25000000 -0.25000000 -0.25000000
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0.50000000 -0.25000000 -0.25000000
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-0.25000000 -0.25000000 -0.25000000
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end kpoints
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