Recommended norm-conserving pseudopotentials

On this page you can find files containing Pseudopotentials for ABINIT.

The recommended Pseudopotentials and PAW atomic data present on this page have been carefully tested. Still, they are provided without warranty.
Users should test them adequately before using them in their applications.

 

Pseudopotentials table

Clicking on a green cell in the periodic table will bring you into a directory corresponding to the selected chemical element.
The size of a dataset file (psp8) may vary between 50 kB and 500 kB.

See Version Compatibility below if you get an "End of File" error with abinit.

Periodic table

Legende

 

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

Documents and tools (outdated)

Tests

The ONCVPSP-PBE-PDv0.2 table has been tested agains the Delta tests and GBRV tests. The results of these test for the standard set are summarized in the following table. More details on the tests can be obtained from the DOJO REPORT that is available at the end of each pseudo potential file.


Hints

For each pseudo potential hints for the plane wave cutoff are provided in the DOJO REPORT at the end of the pseudo potential file. The 'low' hint would be a good point to start your convergence study, the 'normal' hint can be used as a relatively safe value for a quick single calculation, the 'high' hint can be used for ultimate convergence testing.

Version Compatibility

The PDv0.2 table is directly compatible with ABINIT version 7.10.5.
For previous ABINIT versions, one needs to change the extension_switch in line 6 of the pseudo potential file from 1 to 0. The tar file contains a script to do this for all pseudo potential files.

Sets within the table

The PDv0.2 defines a standard set, for regular use, a semi-core set, with more electrons for some elements, and a gw set, pseudos optimized and tested for gw (partial set, under construction). These sets are available as lists of pseudos (one per element) in the main folder.

Questions, remarks, and other versions

More recommended choices (LDA, PBEsol and fully relativistic calculations) are available from the pseudo-dojo web site.
For question and remarks please contact Michiel van Setten or Matteo Giantomassi.