mirror of https://gitlab.com/QEF/q-e.git
23 lines
410 B
Plaintext
Executable File
23 lines
410 B
Plaintext
Executable File
&control
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calculation='scf',
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prefix='silicon',
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restart_mode='from_scratch',
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tstress = .true.,
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tprnfor = .true.,
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pseudo_dir = './',
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outdir='./'
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/
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&system
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ibrav= 2, celldm(1) =10.2, nat= 2, ntyp= 1,
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ecutwfc = 18.0
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/
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&electrons
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/
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ATOMIC_SPECIES
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Si 28.086 Si.vbc.UPF
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ATOMIC_POSITIONS
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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 {automatic}
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4 4 4 1 1 1
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