In WIEN2k, the non-symmorphic spaceroups are not implemented. Normally, it is not a big problem. For instance, in Si (O_h^7 group) if you DO NOT neglect spin there is only one irreducible representation in X point and you have no problem at all (See Bir Pikus "Symmetry and strain-induced effects in semiconductors" § 23 pp216-218). If you want to neglect spin in Si or consider even more complex case, in most cases you most likely may extract information about symmetry in problem point by tracing the symmetry near this point (case of Si may be found in Bir Pikus book, p.222, 3rd block of equations). But WIEN2k is not able to do this automatically.
>Dear all, > >I am trying to determine the parity of wavefunction at particular k points >(TRIM points), using x irrep. At Gamma point i could see the irreducible >representation successfully for each band, but for some point like (0.5, 0, 0) > i am facing problem, > instead of showing each band details it is written that ' WILL BE >IMPLEMENTED'. >Please help me in this regard. My system has inversion symmetry. >Thank you > >Sreeparvathy P. C >Research scholar >IIT Hyderabad >_______________________________________________ >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 -- Mikhail Nestoklon
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