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 -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
