Thank you for the reply, Gabriele. Yes, this is @Gamma, the states are degenerate, but I wonder why they have different irreducible representations (G_5+ and G_6+)?
Silvia Bakalova wrote: >* Hi, *>* *>* I have one question: for spin-orbit calculations, the energy bands are *>* labelled with double point group notation (D3d? in my case). *>* *>* Some of the energy-degenerate states have different irrep labels and I *>* wonder why? *>* * At which k-point? I think that at Gamma they have to be degenerate if time reversal symmetry holds (i.e. no magnetic field). GS >* e.g. the valence band top: *>* *>* e( 45 - 46) = 7.09176 eV 2 --> G_5+ L_4+ *>* *>* e( 45 - 46) = 7.09176 eV 2 --> G_6+ L_5+ *>* *>* I would be grateful for your reply or some literature reference, as I am *>* not familiar with the group theory. *>* *>* Many thanks, *>* *>* Silvia *>* *>* *>* ---------------------- *>* Dr. Silvia Bakalova, *>* Post Doctoral Researcher, *>* HH Wills Physics Laboratory, *>* Bristol, BS8 1TL, UK *>* http://spectra.phy.bris.ac.uk/ *>* *>* *>* *>* ------------------------------------------------------------------------ *>* *>* _______________________________________________ *>* Pw_forum mailing list *>* Pw_forum at pwscf.org <http://www.democritos.it/mailman/listinfo/pw_forum> *>* http://www.democritos.it/mailman/listinfo/pw_forum * -- o ------------------------------------------------ o |* Gabriele Sclauzero, PhD Student | *|* c/o: SISSA & CNR-INFM Democritos, | *|* via Beirut 2-4, 34014 Trieste (Italy) | *|* email: sclauzer at sissa.it <http://www.democritos.it/mailman/listinfo/pw_forum> | *|* phone: +39 040 3787 511 | *|* skype: gurlonotturno | *o ------------------------------------------------ o -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091009/d63ab4be/attachment.htm
