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.

If you do not find the PP you need in the libraries of ready-to-use PPs , you may still get a suitable one from other sources. Quantum ESPRESSO uses a unified PP 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 good resource for PPs is Standard Solid State PPs (SSSP), a collection of the best verified PPs, maintained by THEOS and MARVEL. Available on the Materials Cloud.

Quantum ESPRESSO legacy pseudopotentials.

Other resources

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)