mirror of https://gitlab.com/QEF/q-e.git
29 lines
461 B
Plaintext
29 lines
461 B
Plaintext
&control
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calculation = 'scf'
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tprnfor=.true.
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tstress=.true.
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twochem=.true.
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/
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&system
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ibrav=2, celldm(1) =10.20,
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nat=2, ntyp=1,
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ecutwfc=12.0
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nbnd=8
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nbnd_cond=4
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nelec_cond=0.1
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occupations="smearing"
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degauss_cond=0.01
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degauss=0.01
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smearing='gaussian'
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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.pz-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 automatic
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4 4 4 1 1 1
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