LDA PAW pseudopotentials for Lanthanide Elements

[rbhttri1]

Dear Admin,
I was wondering if you could please let me know how I can access the LDA (PAW) POTCARs of the Lanthanide elements. The current folder of the potential doesn't have those files.
Thank you in advance.

Kind regards,
Romakanta

[marie-therese.huebsch]

Dear Romakanta,

There should be POTCAR files available for Lantanoides R=La, Ce, Pr, ..., Ho, Er, Tm, and Yb. Did you download the POTCAR files from the VASP Portal yourself? Otherwise, please ask your PI to send you the complete folder, if you do not have access. It might be that you have a corrupted folder.

Best regards,
Marie-Therese

[rbhttri1]

Hi Marie,
Thank you for the reply.
I have only La and Ce POTCARs in the pseudopotential folder. I actually talked to my PI, he then downloaded a new tar file and extracted it. We found that there are no PPs other than La and Ce. There is no problem with PBE potentials.
Thank you.

---
Romakanta

[marie-therese.huebsch]

Dear Romakanta,
Sorry, I think there was a misunderstanding. Indeed I have double checked that the POTCAR files for Lantanoides are there and available for download on the VASP Portal under the title "PAW POTCAR files: PBE version 54". But I overlooked that you specifically asked for the LDA version.

It is actually possible to use the PBE PAW POTCAR files and choose the exchange-correlation functional by setting the GGA tag in the INCAR file. The default is set by the LEXCH tag in the POTCAR file, i.e., GGA=PE for PBE PAW POTCAR files and GGA=CA for LDA PAW POTCAR files. However, VASP recalculates the exchange-correlation energy inside the PAW sphere and corrects the atomic energies to facilitate the use of other exchange-correlation functionals.

Let me know if this solves the issue!
Kind regards,
Marie-Therese

[rbhttri1]

Thank you so much, Marie.