[Wien] SIC-LDA and/or calculate U

[L. D. Marks]

Is anyone exploring including some of the more recent (non-local?) SIC
approaches into Wien2K? If so, I have a problem where they would be very
useful (please contact me offline if appropriate). Alternatively, does
anyone know of other code which does this as an alternative to LDA+U?

Also, is there a way to "calculate" the U terms by a fixed magnetic moment
calculation in Wien? (I suspect not, but I'm hopeful).

-----------------------------------------------
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
-----------------------------------------------