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.
The ONCVPSP-PBE-PDv0.2 table has been tested against the Delta tests and GBRV tests. The results of these tests 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 pseudopotential file.
For each pseudopotential, hints for the plane wave cutoff are provided in the DOJO REPORT at the end of the pseudopotential 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 pseudopotential file from 1 to 0. The tar file contains a script to do this for all pseudopotential files.
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.
More recommended choices (LDA, PBEsol, and fully relativistic
calculations) are available from the pseudo-dojo web site.
For questions and remarks please contact Michiel van Setten or Matteo Giantomassi.
