[Wien] initso and case.indmc/case.inorb

[Peter Blaha]

It could be, that symmetry was broken due to magnetization and the number of
non-equivalent atoms changed.
Then it could be that an atom (with mult=2) was broken up into 2 atoms (with mult=1)
and you have to adapt the lines in case.inorb/indmc.

Am 31.07.2012 13:41, schrieb Kateryna Foyevtsova:
> Dear wien2k developers,
>
> while running initso_lapw, the following suggestion appears in the end:
>
> Please adapt case.indm(c) manually and copy it to case.indmc
> Please adapt case.inorb manually
>
> Could you please hint what exactly kind of adaptations in case.indm and
> case.inorb is meant here?
>
> Thanks a lot!
>
> Best regards,
> Kateryna Foyevtsova
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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