More about pseudopotentials

Currently Quantum ESPRESSO supports PAW (Projector-Augmented Wave) sets, Ultrasoft (US) pseudopotentials (PPs) and Norm-Conserving (NC) PPs in separable (Kleinman-Bylander) form. Some calculations (e.g. Gamma-only phonon, third-order energy derivatives: Raman, anharmonic force constants) work only with NC PPs; others (e.g. CP) do not yet support PAW.

Ready-to-use PPs are available for elements marked with a link in the periodic table. Click on the element entry and follow the link to access these pseudopotentials and a minimal description of their characteristics. The naming convention adopted for PP files is explained here.

For GIPAW PPs, please see this page maintained by Davide Ceresoli.

For Standard Solid State Pseudopotentials (SSSP) see this page, maintained by THEOS and MARVEL.

For PAW datasets for rare earths see this page.

If you do not find the PP you need, you may still get a suitable one from other sources. Quantum ESPRESSO uses a unified pseudopotential format (UPF) for all types of PPs and still accepts a number of older formats. The directory upftools contains utilities that convert to UPF several PP formats used by other electronic-structure codes. A few good places where to look for PPs:

If nobody else has produced the PP you need, you have to generate it, using the atomic PP generation code included in the Quantum ESPRESSO distribution. See documentation in subdirectory atomic/Doc. See also the PSlibrary project: it contains a database of input data files that can be used as a starting point for generation of further pseudopotentials.

If you prefer, you may use another PP generation package, such as:

The first five codes produce PPs in one of the supported formats; the fourth, in a format that can be converted to UPF using the utilities contained in directory upftools. Norm-Conserving CASTEP PPs can be converted using the usp2upf utility.

Remember: always test the PPs on simple test systems before proceeding to serious calculations.

Last modified December 7, 2016