mirror of https://gitlab.com/QEF/q-e.git
30 lines
597 B
Plaintext
30 lines
597 B
Plaintext
&control
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calculation='nscf'
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restart_mode='from_scratch',
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prefix='si'
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pseudo_dir='./'
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/
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&system
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ibrav= 8, celldm(1)= 10.26,celldm(2)= 1, celldm(3)=1,
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nat= 8, ntyp= 1,
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ecutwfc = 15.0, nosym=.true.
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nbnd=32
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/
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&electrons
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diagonalization='cg',
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conv_thr = 1.0d-10,
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mixing_beta = 0.5,
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startingwfc='random',
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/
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ATOMIC_SPECIES
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Si 1. Si.pz-vbc.UPF
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ATOMIC_POSITIONS (crystal)
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Si 0.00000 0.00000 0.00000
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Si 0.50000 0.50000 0.00000
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Si 0.00000 0.50000 0.50000
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Si 0.50000 0.00000 0.50000
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Si 0.25000 0.25000 0.25000
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Si 0.75000 0.75000 0.25000
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Si 0.75000 0.25000 0.75000
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Si 0.25000 0.75000 0.75000
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