[Wien] irrep and sg 204

torsten weissbach torsten.weissbach at physik.tu-freiberg.de
Thu May 7 11:51:37 CEST 2015


Dear Colleagues,

my question regards the Irrep program. I am interested in a  
representation analysis at Gamma point for a symmorphic space group  
(no. 204). The point group is identified as Th, but then the program  
crashes saying "trsym:cannot find class". The calculation is just PBE.

I use Wien2k 14.2 for this.

The crystal structure of CoSb3 (for cif2struct)

---cosb3.txt---

a
0 0 0
9.0385 9.0385 9.0385 90 90 90
'Im-3'
'Co'
0.2500 0.2500 0.2500
'Sb'
0.0000 0.1579 0.3354

---------------

Can you help me with that?

Best Regards,
Torsten



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