[QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

[NAIMI SALMA]

Dear Giovanni,

You`ll find attached the input files of scf1, scf2 and hp that I used to compute the hubbard parameter.

Can you help me to know the exact error please!




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Salma NAIMI
PhD student - Mohamed 5 University-Rabat

________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Giovanni Cantele <giovanni.cantele at spin.cnr.it>
Sent: Tuesday, February 28, 2023 12:18 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

Dear Salma,

hard to say without knowing which material and atomic species you're dealing with. Generally speaking, if people expect a 5-6 eV U and you find more than 3 times more, I would suspect that an error is somwhere in the simulations.
You should certainly check whether you used appropriate calculation parameters, e.g. BZ sampling, cutoff(s), and so on.

Giovanni
--

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it<mailto:giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno mar 28 feb 2023 alle ore 12:04 NAIMI SALMA <salma_naimi at um5.ac.ma<mailto:salma_naimi at um5.ac.ma>> ha scritto:
Dear experts,
I'm working on inorganic p-type semiconductor using qe-7.0 . I want to use GGA+U, so I computed the U value by following the steps from the HP directory/example 02 for NiO (scf1 then scf2 then then hp) without including the magnetization because my material is not magnetic. My hubbard parameter was around 20 eV. While the used parameter for the same material in previous papers is around 5-6 eV ( Knowing that in previous papers they were extracting the U parameter from the litterature). The difference is big between their hubbard parameter and mine is that normal or did I do something wrong?





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Salma NAIMI
PhD student - Mohamed 5 University-Rabat

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