[Pw_forum] multiples site Hubbard U

[Matteo Cococcioni]

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.
> Università Cà Foscari of Venice.
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