mirror of https://gitlab.com/QEF/q-e.git
21 lines
325 B
Plaintext
21 lines
325 B
Plaintext
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&control
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calculation='scf',
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/
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&system
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ibrav = 11,
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celldm(1) =10.0,
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celldm(2) = 1.5,
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celldm(3) = 2.0,
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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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K_POINTS {automatic}
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2 2 2 1 1 1
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