[Wien] NiSe2

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Tue Mar 8 15:20:22 CET 2005

Spacegroup # 205 is a "non-symmorphic" spacegroup.

irrep cannot handle the symmetry for points at the surface of the BZ.

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)

> I am one of beginner of WIEN2K program. 
> I just started for drawing the band structure of NiSe2 (Spacegroup:
> 205_Pa-3_). At the moment of "x irrep", the message as below appeared.
> What does "trsym:cannot find class" mean? What should I do next?
> Any comments are very helpful.
> hiromasa at komatsu
> Commandline: x irrep -up 
> Program input is: "" 
> trsym:cannot find class
> 0.007u 0.014s 0:00.02 50.0%	0+0k 0+0io 0pf+0w
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/

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