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.cant...@spin.cnr.it <giovanni.cant...@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_na...@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 > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users >
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
