mirror of https://gitlab.com/QEF/q-e.git
22 lines
332 B
Bash
22 lines
332 B
Bash
#!/bin/sh
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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 = 4,
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celldm(1) =10.0,
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celldm(3) = 2.0,
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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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/
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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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K_POINTS {gamma}
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