phonopy

History

Atsushi Togo fb664b914e User interface is largely modified to accept various force calculators.		2014-10-31 12:38:13 +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	User interface is largely modified to accept various force calculators.	2014-10-31 12:38:13 +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 -c 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 -f NaCl-001.scf NaCl-002.scf

Phonon analysis is done such as

% phonopy --wien2k -c NaCl.struct -p band.conf