[Wien] why some k-points are not treated by irrep?

[Peter Blaha]

I expect that you have a non-symmorphic spacegroup (this is one where in addition
to rotations you also have some combinations with translations as symmetry operations.

In this case the extra symmetry at the BZ boundary cannot be handled by the present
irrep.

katrusiat schrieb:
> Dear All,
> When I execute 'irrep' program and after that calculate band-structure along certain directions in k-space with 'spaghetti', 'spaghetti' ignores k-points along some directions in k-space giving a massage that 'this or that point not treated with irrep'. I would like to know why this happens and what has to be done to make irrep treat all k-points.
> Thanks in advance,
> Kateryna Foyevtsova
> 
> 
> 
> --Яндекс.Почта. Чище не бывает http://mail.yandex.ru/nospam _______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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