Dear Martin, It seems that two bands are degenerated in that region(x>~1.05) , so that they share half of the weight as following: --------1 >===.5 X 2 --------0
Best, Kyoo 2014-06-04 5:06 GMT+09:00 Martin Gmitra <martin.gmi...@gmail.com>: > Dear wien2k users, > > I am doing calculations (v13.1) of band structure characters with SOC for > MoS2 (x lapw2 -so -band -qtl). I have found that the lower valence band > split due to spin-orbit coupling has very tiny fat balls for all the atoms > and orbitals. What would be (physical) reason for loosing orbital > character? I am attaching plot of the valence bands. > > Best regards, > Martin Gmitra > Uni Regensburg > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kyoo Kim, dept of Physics, POSTECH, Pohang , Korea
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