mirror of https://gitlab.com/QEF/q-e.git
55 lines
958 B
Plaintext
55 lines
958 B
Plaintext
Si-bulk
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band test
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&control
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calculation='nscf'
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/',
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prefix='silicon'
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&end
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&system
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ibrav = 2,
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celldm(1) = 10.20,
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nat = 2,
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ntyp = 1,
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ecutwfc = 18.0,
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nbnd = 8,
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&end
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&electrons
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&end
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ATOMIC_SPECIES
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Si 28.086 Si.vbc.UPF
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ATOMIC_POSITIONS alat
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Si 0.00 0.00 0.00
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Si 0.25 0.25 0.25
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K_POINTS tpiba
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28
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0.0 0.0 0.0 1.0
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0.0 0.0 0.1 1.0
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0.0 0.0 0.2 1.0
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0.0 0.0 0.3 1.0
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0.0 0.0 0.4 1.0
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0.0 0.0 0.5 1.0
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0.0 0.0 0.6 1.0
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0.0 0.0 0.7 1.0
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0.0 0.0 0.8 1.0
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0.0 0.0 0.9 1.0
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0.0 0.0 1.0 1.0
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0.0 0.0 0.0 1.0
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0.0 0.1 0.1 1.0
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0.0 0.2 0.2 1.0
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0.0 0.3 0.3 1.0
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0.0 0.4 0.4 1.0
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0.0 0.5 0.5 1.0
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0.0 0.6 0.6 1.0
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0.0 0.7 0.7 1.0
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0.0 0.8 0.8 1.0
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0.0 0.9 0.9 1.0
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0.0 1.0 1.0 1.0
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0.0 0.0 0.0 1.0
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0.1 0.1 0.1 1.0
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0.2 0.2 0.2 1.0
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0.3 0.3 0.3 1.0
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0.4 0.4 0.4 1.0
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0.5 0.5 0.5 1.0
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