Dear Tommaso, the same supercell is good for both. You can calculate the U for both atomic species at the same time simply including both responses in the same response matrices.
hope this helps. Matteo On Wed, May 28, 2014 at 11:47 AM, Tommaso Francese < neutrinofrancese at gmail.com> wrote: > Dear all, > i?m working on a Yttria doped Zirconia, YSZ. I have understood how to > calculate the U values for a single site, but how can i calculate the U > values for both the transition metal inside the same structure, e.g. Zr and > Y in YSZ structure? Do i have to build a supercell even in this case? > Thanks in advance, > Tommaso Francese. > Universit? C? Foscari of Venice. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140528/918d1aa2/attachment.html
