mirror of https://gitlab.com/QEF/q-e.git
19 lines
333 B
Plaintext
19 lines
333 B
Plaintext
&control
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calculation='nscf'
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/
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&system
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ibrav=2, celldm(1) =7.50,
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nat=1, ntyp=1,
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ecutwfc =15.0,
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occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
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nbnd=4
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/
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&electrons
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/
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ATOMIC_SPECIES
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Al 26.98 Al.pz-vbc.UPF
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ATOMIC_POSITIONS {alat}
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Al 0.00 0.00 0.00
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K_POINTS {automatic}
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6 6 6 1 1 1
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