Pseudopotentials and PAW datasets for ABINIT

The recommended Pseudopotentials and PAW atomic data present on this page have been carefully tested. Still, they are provided without warranty.

Clicking on a green cell in the periodic tables will give you a PBE pseudopotential file (for norm-conserving pseudopotential table), or bring you into a directory corresponding to the selected chemical element (for PAW atomic dataset). More recommended choices are available from the pseudo-dojo web site.

The pseudopotentials presented in this page do not cover all cases for which pseudopotentials or atomic data are available for ABINIT. If you are looking for atomic densities (core or full), pseudopotential generators, or pseudopotentials without non-linear core correction (e.g. for metaGGA), please consult the Atomic data files page

Norm-conserving pseudopotentials

Current version of the library: ONCVPSP-PBE-PDv0.4
Download the entire dataset table: PBE table

PAW atomic datasets

The table below provides a direct access to the last version of the PAW atomic datasets

Current version of the library : JTH - v2.0
Release date: dec. 1, 2025

Consult these notes for full details on the JTH v2.0 PAW atomic dataset library validation results.

Download the entire PAW dataset table (XML format): GGA-PBE table LDA-PW table
Download the entire PAW dataset table (UPF format): GGA-PBE table LDA-PW table
Download the entire core wavefunction table (XML format): GGA-PBE corewf LDA-PW corewf