mirror of https://github.com/phonopy/phonopy.git
20 lines
660 B
Plaintext
20 lines
660 B
Plaintext
NaCl example. Details are presented on the phonopy document at http://phonopy.github.io/phonopy/examples.html. Shortly the usage is shown here, too.
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The supercells with displacements were created by
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% phonopy --pwmat -d --dim 2 2 2 --pa auto -c atom.config
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FORSE_SETS is obtained by
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% phonopy --pwmat -f force-001/OUT.FORCE force-002/OUT.FORCE
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Band structure is plotted by
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% phonopy -p --dim="2 2 2" --pa="0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0" \
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--band="0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5"
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PDOS is plotted by:
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% phonopy -p --dim="2 2 2" --pa="0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0" \
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--mesh="15 15 15" --pdos="1, 2"
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