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Dear VASP Developers and Users,

I would like to generate several VASP pseudopotentials. On the website https://www.smcm.iqfr.csic.es/docs/vasp/node249.html it is mentioned that pseudopotentials are generated by two programs: rhfsps and fourpot3. They are not available within the VASP source code. Where can I get them?

Thank you in advance for any suggestions.
Liviu U.

As mentioned in the page you've sent, we are currently not distributing the pseudopotential generation package.
The reasons why are also explained there.
If there is a particular problem with one of the pseudopotentials in the set or a pseudopotential missing please let us know so we might generate it.

Kind regards,
Henrique Miranda

Dear henrique_miranda,

I wished to use pseudopotentials for Ln2+ and Ln1+, where the 4f shell is frozen in a similar way as Ln_3 currently available.
Electronic structure of the mono-valent lanthanides: 6s2 4f^N ; 6s1 4f^(N+1) ; 5d1 4f^(N+1)
Electronic structure of the di-valent lanthanides: 4f^(N+1) and 6s1 4f^N.

For these pseudopotentials would be nice to have the 4f shell as frozen, similar to current Ln_3 potentials, in order to avoid the convergence problems arising from near-degenerate ground states of these elements. Such potentials would allow studies on the Ln1+ and Ln2+ compounds, e.g. metallic/ionic lanthanides as impurities in othe various materials, to optimise the structure of molecular crystals containing Ln2+, etc.

Thank you in advance,

Liviu Ungur