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

Wei Li liwei0099 at gmail.com
Sun Dec 25 16:24:13 CET 2016

Dear Stefano de Gironcoli,

Thanks for your words.

Regarding the anatase bulk tio2, which direction should I choose to
propagate? And also how large the q(i) is?

thanks, Merry Christmas!


*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
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