[QE-users] two U values for the same element in a system

[Matteo Cococcioni]

Dear Xiongyi,

just list the two Fe atoms as of different kind, for example Fe1 and Fe2,
obviously corresponding to the same pseudopotential. Then you can use two
different values for Hubbard_U. If you don't know which values to use, keep
in mind that the hp.x code of the QE distribution, allows you to compute
them, through linear response.

Best regards,

Matteo

Il giorno mer 23 set 2020 alle ore 03:50 LEUNG Clarence <
liangxy123 at hotmail.com> ha scritto:

> Dear QE users,
>
> Recently, I want to study the electronic properties of Prussian blue,
> NaFe[Fe(CN)6].
> It is noted that there are two kind of Fe atom (Fe1 high spin state and
> Fe2 low spin state).
> How can I set two different U value for Fe1 and Fe2?
> Many thanks.
>
> Best regards,
> LIANG Xiongyi
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
Matteo Cococcioni
Department of Physics
University of Pavia
Via Bassi 6, I-27100 Pavia, Italy
tel +39-0382-987485
e-mail matteo.cococcioni at unipv.it <lucio.andreani at unipv.it>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200923/3a429188/attachment.html>