[Pw_forum] ?propagation direction of LO-TO splitting for dynmat.in file phonon calculation
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!
State Key Lab of Theoretical & Computational Chemistry
Institute of Theoretical Chemistry
Email: liwei0099 at gmail.com
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