[Q-e-developers] (no subject)

H. Lee hjunlee at gmail.com
Fri Oct 28 10:50:16 CEST 2016


Dear developers:

I already reported some issue related to the EXX routine with spin-orbit
interaction as below:
http://qe-forge.org/pipermail/pw_forum/2016-October/111131.html

In summary, when considering time-reversal symmetry (TRS) under spin-orbit
interaction (SOI), currently this effect is not considered; in the case of
non SOI,
TRS is considered in the form of conjg(psic(1:nrxxs)).

In order to confirm it, I made some test in aligning my routine for
topological number calculation to QE v6.0 by checking the results between
the full k grids and the reduced k grids and also checking
the normalisation after symmetrisation.

Sincerely,

Hyungjun Lee
Postdoc in EPFL
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20161028/39fe2c3c/attachment.html>


More information about the developers mailing list