[Pw_forum] ​propagation direction of LO-TO splitting for dynmat.in file phonon calculation

Wei Li liwei0099 at gmail.com
Sun Dec 25 02:20:05 CET 2016

​Hi Friends,

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)?​

*Wei Li*
PhD student
State Key Lab of Theoretical & Computational Chemistry
Institute of Theoretical Chemistry
Jilin University
Changchun, 130023
P.R. China
Email: liwei0099 at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20161224/6403f136/attachment.html>

More information about the users mailing list