mirror of https://gitlab.com/QEF/q-e.git
18 lines
645 B
Plaintext
18 lines
645 B
Plaintext
This example shows how to use bands.x to check the band symmetry of
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fcc-Pt with a fully relativistic US-PP which includes spin-orbit effects.
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It also computes the DOS and wavefunctions projected on atomic states.
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The calculation proceeds as follows:
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1) make a self-consistent calculation for Pt (input=pt.scf.in,
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output=pt.scf.out).
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2) make a band structure calculation for Pt (input=pt.nscf.in,
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output=pt.nscf.out).
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3) use the bands.x program to check the band symmetry (input=pt.bands.in,
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output=pt.bands.out).
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4) use the projwfc.x program to compute the DOS projected on atomic states
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(input=pt.pdos.in, output=pt.pdos.out).
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