mirror of https://github.com/phonopy/phonopy.git
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NaCl-001.scf | ||
NaCl-002.scf | ||
NaCl.struct | ||
README | ||
band.conf | ||
disp.yaml |
README
This is the README file for NaCl phonon calculation with Wien2k output files. The supercell structures are made by % phonopy --wien2k=NaCl.struct -d --dim="2 2 2" This is also done for restoring disp.yaml that is used in the next step. FORCE_SETS is obtained by % phonopy --wien2k=NaCl.struct -f NaCl-001.scf NaCl-002.scf Phonon analysis is done such as % phonopy -p --wien2k=NaCl.struct band.conf