mirror of https://github.com/abinit/abinit.git
46 lines
704 B
Plaintext
46 lines
704 B
Plaintext
! Gallium Arsenide: Tutorial Example 1
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num_wann = 4
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num_iter = 80
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! SYSTEM
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begin unit_cell_cart
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bohr
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-5.300 0.000 5.300
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0.000 5.300 5.300
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-5.300 5.300 0.000
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end unit_cell_cart
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begin atoms_frac
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Ga 0.00 0.00 0.00
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As 0.25 0.25 0.25
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end atoms_frac
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begin projections
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As:sp3
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end projections
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exclude_bands : 5-8
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! KPOINTS
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mp_grid : 2 2 2
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begin kpoints
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0.0 0.0 0.0
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0.0 0.0 0.5
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0.0 0.5 0.0
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0.0 0.5 0.5
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0.5 0.0 0.0
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0.5 0.0 0.5
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0.5 0.5 0.0
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0.5 0.5 0.5
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end kpoints
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!We set this flag to read the bloch states from
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!a formatted file. This is to ensure the example
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!works on all platforms. The default (.false.) state
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!should be used on production runs
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wvfn_formatted=.true.
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