Pseudo potentials for ABINIT
Users should test them adequately before using them in their applications.
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.
Current version of the library : ONCVPSP-PBE-PDv0.4
Download the entire dataset table: ONCVPSP-PBE-PDv0.4
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.
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.
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
Old legacy pseudopotential tables can be find here.