[Wien] v12: SRC_lapwso: init.f fix

Kateryna Foyevtsova foyevtsova at th.physik.uni-frankfurt.de
Wed Aug 1 17:10:20 CEST 2012


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.


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