mirror of https://gitlab.com/QEF/q-e.git
39 lines
665 B
Plaintext
39 lines
665 B
Plaintext
&CONTROL
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restart_mode = 'restart'
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calculation = 'scf',
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prefix = 'Graphene_1x1_HSE',
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outdir = './out',
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/
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&SYSTEM
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ibrav = 4,
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celldm(1) = 4.654,
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celldm(3) = 3.0,
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nat = 2,
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ntyp = 1,
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ecutwfc = 20.0,
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ecutrho = 200.0,
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occupations = 'smearing',
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smearing = 'gaussian',
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degauss = 0.01,
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input_dft = 'hse',
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ecutfock = 40
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nqx1=1
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nqx2=1
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nqx3=1
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/
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&ELECTRONS
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conv_thr = 1.0d-8
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/
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ATOMIC_SPECIES
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C 12.0107 C.pbe-rrkjus.UPF
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ATOMIC_POSITIONS alat
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C 0.000000 0.0000000 0.000000
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C 0.000000 0.5773503 0.000000
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K_POINTS automatic
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9 9 1 0 0 0
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