You can access various libraries of ready-to-use pseudopotentials using the links at the bottom of this page (pseudopotentials from PSlibrary are recommended). For each library, elements for which at least a pseudopotential is available will appear in red in the periodic table. Click on the element entry and follow the link to access the pseudopotentials and a minimal description of their characteristics.

PSlibrary is a library of inputs for the ld1.x atomic code. It allows the generation of PAW data sets and ultrasoft pseudopotentials for many elements. Different versions of the PSlibrary can be found here .

Standard Solid State Pseudopotentials (SSSP), a collection of the best verified pseudopotentials, maintained by THEOS and MARVEL, can be found, together with tests, on the Materials Cloud web site

PseudoDojo contains a complete set of pseudopotentials and PAWsets, with tests.

The sg15 database of optimized normconserving pseudopotentials (onsvpsp) can be found on the web site. PAW datasets for rare earths can be found on the web page of VLab at University of Minnesota. PPs for GIPAW calculations can be found on Davide Ceresoli’s Google Sites page.

More information about pseudopotentials in general, the naming convention adopted for pseudopotential files, the Unified Pseudopotential Format , and on other pseudopotential databases, can be found via the links of the menu at the left.

Important Note: although most of these pseudopotentials were published or used with satisfactory results in published work, we cannot give any warranty whatsoever that they fit your actual needs.

(last updated March 28, 2018)