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

[Giovanni Cantele]

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 <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>
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?
>
>
>
>
>
> -------------------------------------------------------
> Salma NAIMI
> PhD student - Mohamed 5 University-Rabat
>
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