[QE-users] DFT + U not working on Sn 4d

[Matteo Cococcioni]

In addition to what Ari wrote, are you sure you are using the same settings
in the two calculations? Why are PAW-related terms of the energy zero when
using +U?
The Hubbard energy is very little. that is probably related to the fact
that Sn is d10. Are you sure you are doing what other people are doing in
literature?

Best,

Matteo

Il giorno dom 3 nov 2019 alle ore 08:54 후신 부지드 <bouzid at skku.edu> ha scritto:

> Hello,
>
> As indicated in the literature (for example
> https://www.sciencedirect.com/science/article/pii/S0927025616300672)
> people apply a Hubbard potential around 8 or 9 eV to correct the band gap
> of pure SnS2 from around 1.3 eV with only GGA to around 2 eV after applying
> U.
>
> Knowing that Sn d orbital is closed shell orbital (d10), I applied U of 9
> eV but band gap is not changing unlike what is reported in the literature,
> is it because it is closed shell, if so why it worked for other people ?
>
> I'm attaching the result of the calculation with and without U, and the
> density of states for both which look the same.
>
> Best
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