[Wien] NiSe2

[hiromasa kaibe]

Prof Blaha

Thanks for reply!!

>Spacegroup # 205 is a "non-symmorphic" spacegroup.
>irrep cannot handle the symmetry for points at the surface of the BZ.

I think it is too hard to find it "non-symmorphic" for the beginner,
right?

>So either do not use irrep at all; or when you calculate the
>bandstructure,
>you need to make some tricks and put the k-vectors slightly away from
>the surface (Take the X point at 0.499 instead of 0.5, and so on)

Thanks again but how can I make it? Modifying e.g. "xcrysden.klist"?

hiromasa