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 um 19:50 schrieb 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 nmod, natorb, ipr
PRATT 1.0BROYD/PRATT, mixing
2 1 2 iatom nlorb, lorb
3 1 1
4 1 1
1 nsic 0..AFM, 1..SIC, 2..HFM
0.882 0.074
0.000 0.000
0.000 0.000
the atoms 3 and 4 will contribute non-zero EORB as well as will have some
non-zero orbital potential matrices, because for these atoms the code is
going to use F(2) taken over from atom 2.
Thank you,
Kateryna
--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:
http://www.imc.tuwien.ac.at/tc_blaha-
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