Dear Matteo,
> 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. > Yes, I have done that. Thanks for your suggestion. I will follow your suggestion and try it out. Prasenjit > > > -- > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131101/7fb24d6c/attachment.html
