mirror of https://gitlab.com/QEF/q-e.git
47 lines
841 B
Plaintext
47 lines
841 B
Plaintext
KI Silicon
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&control
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prefix='Si'
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outdir='./out'
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kcw_iverbosity = 2
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kcw_at_ks=.false.
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homo_only = .false.
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read_unitary_matrix = .true.
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l_vcut = .false.
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calculation = 'ham'
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lrpa =.false.
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mp1 = 2
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mp2 = 2
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mp3 = 2
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/
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&wannier
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seedname = 'Si'
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check_ks = .true.
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num_wann_occ = 4
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num_wann_emp = 0
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have_empty = .false.
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has_disentangle = .false.
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/
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&screen
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tr2 = 1.0d-18
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nmix = 4
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niter = 33
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/
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&ham
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do_bands = .true.
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use_ws_distance = .true.
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write_hr = .true.
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l_alpha_corr = .false.
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on_site_only = .true.
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/
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K_POINTS crystal_b
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8
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0.000 0.000 0.000 10 ! GAMMA
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0.500 0.000 0.500 10 ! X
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0.625 0.250 0.625 1 ! U
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0.375 0.375 0.750 10 ! K
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0.000 0.000 0.000 10 ! GAMMA
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0.500 0.500 0.500 10 ! L
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0.500 0.250 0.750 10 ! W
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0.500 0.000 0.500 1 ! U
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