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.
pseudopotential generation package
Moderators: Global Moderator, Moderator
-
ungur.liviu
- Newbie
- Posts: 10
- Joined: Tue Jun 02, 2020 8:43 am
-
henrique_miranda
- Global Moderator
- Posts: 506
- Joined: Mon Nov 04, 2019 12:41 pm
- Contact:
Re: pseudopotential generation package
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
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
-
ungur.liviu
- Newbie
- Posts: 10
- Joined: Tue Jun 02, 2020 8:43 am
Re: pseudopotential generation package
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
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