mirror of https://gitlab.com/QEF/q-e.git
21 lines
362 B
Plaintext
21 lines
362 B
Plaintext
&control
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calculation='scf',
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/
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&system
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ibrav = 0
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nat=2, ntyp=1,
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ecutwfc = 25.0
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/
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&electrons
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/
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ATOMIC_SPECIES
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H 1.0008 H.vbc.UPF
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ATOMIC_POSITIONS {angstrom}
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H 0.00 0.00 -0.35
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H 0.00 0.00 0.35
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CELL_PARAMETERS cubic
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10.00000 0.00000 0.00000
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4.50000 14.30909 0.00000
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4.00000 0.83863 19.57796
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K_POINTS {gamma}
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