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 < liangxy...@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@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.cococci...@unipv.it <lucio.andre...@unipv.it>
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