[QE-users] Ce Pseudopotential (PAW) that contain 4f valence state

[William Hewett]

The PPs discussed in Computational Materials Science 95 (2014) 263–270
<https://www.sciencedirect.com/science/article/abs/pii/S0927025614005059?via%3Dihub>
may
be what you are looking for. The files can be found at:

http://www.mineralscloud.com/resources/repaw/index.shtml

Will Hewett

On Sun, Feb 6, 2022 at 9:53 PM Omer Mutasim via users <
users at lists.quantum-espresso.org> wrote:

> Dear All
> Greetings
> I want to do DFT+U calculation for CeO2 surface using the PAW (GGA-PBE)
> used in this article ( https://pubs.acs.org/doi/10.1021/acscatal.1c01604).
> But i couldn't find the PAW PP file for Ce  that considers 4f valence
> electrons.
> All the PP files in QE page doesn't contain 4f states, so where can i find
> it ?
> Can anyone please provide me with this Ce Pseudopotential file ?
> Regards
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