Dear Wei
LO modes should be computed along the direction of the dipoles of
InfraRed (IR) active modes.
Anatase is tetragonal, mode dipoles can be either parallel to the axial
direction or perpendicular to that, in this latter case the relative
mode has to be doubly degenerate, and thus any direction perpendicular
to the axis is OK.
The only important thing is the direction, the module of the q vector
has no influence on the result.
greetings Pietro
On 25/12/2016 16:24, Wei Li wrote:
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
--
*Wei Li*
PhD student
State Key Lab of Theoretical & Computational Chemistry
Institute of Theoretical Chemistry
Jilin University
Changchun, 130023
P.R. China
Email: [email protected] <mailto:[email protected]>
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