mirror of https://gitlab.com/QEF/q-e.git
23 lines
436 B
Plaintext
23 lines
436 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=0,
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nat=2, ntyp=1,
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ecutwfc = 25.0
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a=5.29177, b=7.937655, c=10.58354,
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cosab=0.3, cosac=0.2, cosab=0.1
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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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1.000000 .000000 .000000
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.450000 1.430909 .000000
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.400000 .083863 1.957796
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K_POINTS {gamma}
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