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

[William Hewett]

The PPs discussed in Computational Materials Science 95 (2014) 263–270

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@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
> ___
> 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
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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Re: [QE-users] Ce Pseudopotential (PAW) that contain 4f valence state

[Lorenzo Paulatto]

If I remember correctly, you can find this kind of pseudopotential in the
PAW_HIGH set of the pslibrary https://github.com/dalcorso/pslibrary

Again, if I remember correctly, it takes more that 100 Ry to converge it,
despite being PAW, but it works very well

-- 
Lorenzo Paulatto

On Sun, Feb 6, 2022, 11:08 Omer Mutasim via users <
users@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
> ___
> 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
___
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

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

[Omer Mutasim via users]

Dear AllGreetingsI 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___
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