Re: [Wien] possible bug in orb

2018-10-10 Thread Peter Blaha
Thanks for the report. However, I would call this not a bug, but a "feature" (or maybe the bug is that it does not complain when s or p electrons are selected). It does not make sense to apply LDA+U to s or p electrons. They are always delocalized (non-correlated) electrons. Am 10.10.2018

[Wien] possible bug in orb

2018-10-10 Thread Kateryna Foyevtsova
Dear wien2k developers, I think there is a bug in orb which shows up when a Hubbard U is being applied to L=1 (p) electrons. In Vcalc.f, no value is assigned for F(2) for the L=1 case. This will give that, for example, in a case of case.inorb like the one below: 1 3 0