[Wien] Is it a bug in irrep?

[Peter Blaha]

You definitely should use a more recent version!


> while when LDA+U is taken into account,ie
> x lapw1 -band -orb -up/dn
> x irrep -up/dn
> There are not correct irreps have been found for a part of energy levels 
> of some K-points by this program and others are given correctly.
>  
> I suspect that there were something wrong in my calculation or maybe 
> a mini-bug in double-valued space groups and time-reversal symmetry part 
> ($WIEN2K_03/SRC_irrep/trsyma.f).Whether your goup have done some 
> updating after year 2002?
> 
> Anyway thank you very much! Your advice is greatly appreciated.
>  
> Best Regards
>  
> 2006/10/25, Peter Blaha <pblaha at theochem.tuwien.ac.at 
> <mailto:pblaha at theochem.tuwien.ac.at>>:
> 
>     I agree it looks strange, but is probably a leftover from some testing.
>     I do not think it should be changed, but you may try it. However, for
>     complex cases I'd expect that it gives wrong irreps.
> 
>                                          P.Blaha
>     --------------------------------------------------------------------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
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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