mirror of https://gitlab.com/QEF/q-e.git
18 lines
345 B
Plaintext
18 lines
345 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=2, celldm(1) =6.73, nat=1, ntyp=1,
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ecutwfc = 25.0, ecutrho=200.0,
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occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02
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/
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&electrons
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mixing_ndim = 4
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/
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ATOMIC_SPECIES
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Cu 63.55 Cu.pz-d-rrkjus.UPF
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ATOMIC_POSITIONS
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Cu 0.0 0.0 0.0
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K_POINTS {automatic}
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4 4 4 0 0 0
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