pseudopotentials

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

An excellent resource for PPs is Standard Solid State PPs (SSSP), a collection of the best verified PPs, maintained by THEOS and MARVEL on the Materials Cloud.

Ready-to-use PP tables are available here. Some of these tables are kept for reference and are not recommended.

If you do not find the PP you need, you may still get a suitable one from other resources.

Quantum ESPRESSO uses a unified PP format (UPF) for all types of PPs and still accepts a number of older formats. The directory upflib/ of the QE distribution contains utilities that convert to UPF format several PP formats used by other electronic-structure codes.

Remember:

• always test the PPs on simple test systems before proceeding to serious calculations
• if you use PPs generated by others, please give full credit to the authors (see this page for a rather complete list of acknowledgments)

Last updated: Feb 2022