[Wien] Is it a bug in irrep?

[Jun Jiang]

Tell the truth,I did not get even one correct result from irrep. when I ran
'x irrep -so -up' after 'x lapwso -up -c'.
Before and after my modification and recompiling,here the outputs in
case.irrepsoup are the same like that:
........
         4         1 -1.079784    0  0    0  0    0  0    0  0
         5         1 -0.878359    0  0    0  0    0  0    0  0
........
It did not find out the correct irrep for SO-calculation cases.So I could
not distinguish which one could give the 'more correct' result.

Would you mind recommending me a case for 'irrep -so -up' testing.I really
wonder that why it could not work well here.

Btw,generally, it works vell like this
x lapw1 -band -up/dn
x irrep -up/dn

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>:
>
> 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
> 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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