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

[LEUNG Clarence]

Dear Matteo

Thanks for your reply! I will try it.
BTW, I am using QE6.3, but it didn’t include hp.x.

Best regards,
LIANG Xiongyi
Postdoctoral Fellow
City University of Hong Kong

From: Matteo Cococcioni<mailto:matteo.cococcioni at unipv.it>
Sent: 2020年9月23日 16:29
To: Quantum ESPRESSO users Forum<mailto:users at lists.quantum-espresso.org>
Subject: Re: [QE-users] two U values for the same element in a system

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<mailto: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
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Matteo Cococcioni
Department of Physics
University of Pavia
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