mirror of https://gitlab.com/QEF/q-e.git
23 lines
489 B
Plaintext
23 lines
489 B
Plaintext
&control
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calculation = 'scf'
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tstress=.true.
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/
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&system
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ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
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ecutwfc =12.0, nbnd = 8,
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input_dft='gaup', nqx1=4, nqx2=4, nqx3=4,
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exxdiv_treatment='none'
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x_gamma_extrapolation = .false.
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!force_symmorphic=.true.,
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!nr1=16,nr2=16,nr3=16,nr1s=16,nr2s=16,nr3s=16
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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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