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 1.0 BROYD/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 -- Kateryna Foyevtsova Research Associate Stewart Blusson Quantum Matter Institute The University of British Columbia | Vancouver 261C - 2355 East Mall | Vancouver BC | V6T 1Z4 Canada foyevts...@phas.ubc.ca www.sbqmi.ubc.ca _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html