36 lines
551 B
Plaintext
36 lines
551 B
Plaintext
&CONTROL
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calculation = 'scf',
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restart_mode = 'from_scratch',
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prefix = 'silicon',
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outdir = './tmp/'
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pseudo_dir = '/opt/qe-7.3.1/pseudo'
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verbosity = 'high'
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/
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&SYSTEM
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ibrav = 2,
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celldm(1) = 10.2076,
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nat = 2,
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ntyp = 1,
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ecutwfc = 50,
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ecutrho = 400,
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nbnd = 8,
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! occupations = 'smearing',
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! smearing = 'gaussian',
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! degauss = 0.005
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/
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&ELECTRONS
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conv_thr = 1e-8,
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mixing_beta = 0.6
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/
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ATOMIC_SPECIES
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Si 28.086 Si.pz-vbc.UPF
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ATOMIC_POSITIONS (alat)
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Si 0.0 0.0 0.0
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Si 0.25 0.25 0.25
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K_POINTS (automatic)
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8 8 8 0 0 0 |