mirror of https://gitlab.com/QEF/q-e.git
23 lines
345 B
Plaintext
23 lines
345 B
Plaintext
&control
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calculation = 'relax'
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tprnfor=.true.
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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,
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nat=2, ntyp=1,
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ecutwfc=12.0
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input_dft = 'beef-vdW'
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/
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&electrons
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/
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&ions
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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 0.26 0.26 0.26
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K_POINTS automatic
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4 4 4 1 1 1
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