[Wien] v12: SRC_lapwso: init.f fix

Peter Blaha pblaha at theochem.tuwien.ac.at
Thu Aug 2 07:44:03 CEST 2012

Look into case.vorbup/dn. These numbers are complex numbers in general, but for
higher symmetry the imaginary part could be (close to) zero.

The bug was, that this imaginary part was not read in properly, thus the
orbital potential applied in   lapwso  was "wrong".

When the numbers in case.vorbup/dn have zero complex parts, than everything was ok.

For a monoclinic case, I would expect that this bug was "active".

PS: It was discussed on the mailing list during last year !

Am 01.08.2012 17:10, schrieb Kateryna Foyevtsova:
> Dear Wien2k developers,
> v12 of Wien2k has a "severe bug fix for LDA+U calculations with complex
> vorb potential" in SRC_lapwso: init.f.
> How severe was that bug and in which cases did it show up? What is meant
> by "complex vorb potential"?
> Best regards,
> Kateryna Foyevtsova
> P.S. For a monoclinic system with orbital degeneracy, LDA+U+SO
> calculations with version 12 give very different DOS, orbital
> occupations, orbital moments (this one partially due to a fix in
> SRC_lapwdm) and electron density isosurfaces, compared to the results
> obtained with version 11.
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at

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