mirror of https://gitlab.com/QEF/q-e.git
23 lines
409 B
Plaintext
23 lines
409 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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nbnd = 4,
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ecutwfc = 25.0
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a=5.29177
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/
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&electrons conv_thr = 1.d-8
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/
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ATOMIC_SPECIES
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H 1.0008 H.pz-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 alat
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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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