[Pw_forum] Hubbard U

[Tommy]

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? Do you think that i need to calculate also the oxygen U contribute?
Sorry for the trivial question, but I'm deeply interested in the method and understand every feature.
Thanks in advance,
Tommaso Francese.
Università Cà Foscari of Venice.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140528/2219ca4f/attachment.html>