[Wien] LDA+U+orbital ordering

[L. D. Marks]

To continue a recent thread, does anyone have good suggestions about
overcoming probably incorrect orbital ordering in an LDA+U calculation
and/or deciding if it is real? It looks like I've just stumbled into this
one; the GGA & LDA+U charge densities are very different and I think the
LDA+U is trapped in a local minimum with an inappropriate spin state on
some of the atoms (although it could always be real I guess).

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Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
mailto:L-marks at northwestern.edu
http://www.numis.northwestern.edu
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