More about 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 few good places where to look for PPs:

If nobody else has produced the PP you need, you have to generate it, using the ld1.x atomic PP generation code included in the Quantum ESPRESSO distribution. You may try first of all to modify the input files of the PSlibrary to suit your needs.

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.

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

Last modified May 2, 2018