[Pw_forum] propagation direction of LO-TO splitting for dynmat.in file phonon calculation
liwei0099 at gmail.com
Sun Dec 25 02:20:05 CET 2016
I plan to calculate the infrared spectrum of anatase TiO2 bulk using pw.x
(scf), ph.x calculates phonon frequencies and effective charge etc.. Then
the dynmat.x is used to calculate LO-TO splitting.
The ph.x calculation is performed at single q, i.e., q=0.0,0.0,0.0 in ph.in
The question is how to define the
propagation direction of LO-TO splitting, q(i), i=1,2,3, in the dynmat.in
For instance, how to set q(1),q(2),q(3)?
State Key Lab of Theoretical & Computational Chemistry
Institute of Theoretical Chemistry
Email: liwei0099 at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users