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

[NAIMI SALMA]

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230228/15938232/attachment.html>