phonopy

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README

NaCl example. Details are presented on the phonopy document at http://phonopy.github.io/phonopy/examples.html. Shortly the usage is shown here, too.

The supercells with displacements were created by

% phonopy --pwmat -d --dim 2 2 2 --pa auto -c atom.config

FORSE_SETS is obtained by

% phonopy --pwmat -f force-001/OUT.FORCE force-002/OUT.FORCE

Band structure is plotted by

% 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" \
  --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"

PDOS is plotted by:

% 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" \
  --mesh="15 15 15" --pdos="1, 2"