phonopy/example/NaCl-wien2k
Atsushi Togo 7f5a732efb Commit version 1.6.3 2012-12-11 17:15:20 +09:00
..
NaCl-001.scf Commit version 1.6.3 2012-12-11 17:15:20 +09:00
NaCl-002.scf Commit version 1.6.3 2012-12-11 17:15:20 +09:00
NaCl.struct Commit version 1.6.3 2012-12-11 17:15:20 +09:00
README Commit version 1.6.3 2012-12-11 17:15:20 +09:00
band.conf Commit version 1.6.3 2012-12-11 17:15:20 +09:00
disp.yaml Commit version 1.6.3 2012-12-11 17:15:20 +09:00

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