mirror of https://github.com/abinit/abinit.git
93 lines
1.7 KiB
Plaintext
93 lines
1.7 KiB
Plaintext
dis_win_max = 50.0
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dis_froz_max = 7.0
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kmesh_tol = 1e-06
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num_bands = 12
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num_wann = 9
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num_iter = 100
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search_shells = 24
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guiding_centres = true
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begin projections
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Fe: s, p, d
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end projections
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begin unit_cell_cart
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2.46654077 0.0 0.0
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-0.8221802528315514 2.3254769407427025 0.0
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-0.8221802593255082 -1.1627384705586992 2.013922103838788
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end unit_cell_cart
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begin atoms_cart
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Fe 0.0 0.0 0.0
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end atoms_cart
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mp_grid = 4 4 4
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begin kpoints
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0.125 0.125 0.125
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0.375 0.125 0.125
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-0.375 0.125 0.125
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-0.125 0.125 0.125
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0.125 0.375 0.125
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0.375 0.375 0.125
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-0.375 0.375 0.125
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-0.125 0.375 0.125
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0.125 -0.375 0.125
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0.375 -0.375 0.125
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-0.375 -0.375 0.125
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-0.125 -0.375 0.125
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0.125 -0.125 0.125
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0.375 -0.125 0.125
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-0.375 -0.125 0.125
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-0.125 -0.125 0.125
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0.125 0.125 0.375
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0.375 0.125 0.375
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-0.375 0.125 0.375
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-0.125 0.125 0.375
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0.125 0.375 0.375
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0.375 0.375 0.375
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-0.375 0.375 0.375
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-0.125 0.375 0.375
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0.125 -0.375 0.375
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0.375 -0.375 0.375
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-0.375 -0.375 0.375
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-0.125 -0.375 0.375
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0.125 -0.125 0.375
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0.375 -0.125 0.375
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-0.375 -0.125 0.375
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-0.125 -0.125 0.375
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0.125 0.125 -0.375
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0.375 0.125 -0.375
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-0.375 0.125 -0.375
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-0.125 0.125 -0.375
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0.125 0.375 -0.375
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0.375 0.375 -0.375
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-0.375 0.375 -0.375
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-0.125 0.375 -0.375
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0.125 -0.375 -0.375
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0.375 -0.375 -0.375
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-0.375 -0.375 -0.375
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-0.125 -0.375 -0.375
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0.125 -0.125 -0.375
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0.375 -0.125 -0.375
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-0.375 -0.125 -0.375
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-0.125 -0.125 -0.375
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0.125 0.125 -0.125
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0.375 0.125 -0.125
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-0.375 0.125 -0.125
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-0.125 0.125 -0.125
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0.125 0.375 -0.125
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0.375 0.375 -0.125
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-0.375 0.375 -0.125
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-0.125 0.375 -0.125
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0.125 -0.375 -0.125
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0.375 -0.375 -0.125
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-0.375 -0.375 -0.125
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-0.125 -0.375 -0.125
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0.125 -0.125 -0.125
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0.375 -0.125 -0.125
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-0.375 -0.125 -0.125
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-0.125 -0.125 -0.125
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end kpoints
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