phonopy/example/NaCl-wien2k/README.md

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NaCl phonon calculation with Wien2k

NaCl phonon calculation with Wien2k output files. The supercell structures are made by

% phonopy --wien2k -c NaCl.struct -d --dim="2 2 2" --pa auto

This is also done for restoring phonopy_disp.yaml that is used in the next step. FORCE_SETS is obtained by

% phonopy --wien2k -f NaCl-001.scf NaCl-002.scf

Phonon analysis is done such as

% phonopy-load --wien2k --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" -p