mirror of https://gitlab.com/QEF/q-e.git
23 lines
386 B
Plaintext
23 lines
386 B
Plaintext
&control
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calculation = 'scf'
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/
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&system
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ibrav= 2,
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celldm(1) =26.0,
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nat= 1, ntyp= 1,
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ecutwfc=25
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nbnd=9
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occupations='from_input'
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/
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&electrons
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conv_thr = 1.0d-6
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diago_david_ndim=4
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/
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ATOMIC_SPECIES
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Cu 1.000 Cu.pbe-kjpaw.UPF
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ATOMIC_POSITIONS {alat}
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Cu 0.0 0.0 0.0
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K_POINTS {gamma}
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OCCUPATIONS
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2.0 2.0 2.0 2.0 2.0 1.0 0.0 0.0 0.0
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