Dear Prasenjit I assume you have already downloaded and got familiar with the tutorial from the webpage of Quantum Espresso to calculate U. The only tricky part is that the 3+ and 2+ Fe have to be treated as atoms of different kind (although associated with the same pseudopotential) and perturbed independently.
hope this helps. Matteo On Fri, Nov 1, 2013 at 7:40 AM, Prasenjit Ghosh <prasenjit.jnc at gmail.com>wrote: > Dear all, > > I am trying to do some calculations for iron oxide, in which the Fe is > present in both the oxidation states, +2 and +3. Can any one suggest how to > determine the value of U for such cases? > > With regards, > > Prasenjit > > -- > PRASENJIT GHOSH, > IISER Pune, > First floor, Central Tower, Sai Trinity Building > Garware Circle, Sutarwadi, Pashan > Pune, Maharashtra 411021, India > > Phone: +91 (20) 2590 8203 > Fax: +91 (20) 2589 9790 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Matteo Cococcioni Department of Chemical Engineering and Materials Science, University of Minnesota 421 Washington Av. SE Minneapolis, MN 55455 Tel. +1 612 624 9056 Fax +1 612 626 7246 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131101/e32a393f/attachment.html
