| QUANTUMESPRESSO |

PWscf/Quantum-ESPRESSO PseudoPotential Download Page

Currently PWscf supports Ultrasoft (US) Vanderbilt pseudopotentials (PPs) and Norm-Conserving (Hamann-Schlüter-Chiang) PPs in separable Kleinman-Bylander form. The calculation of third-order energy derivatives (Raman, anharmonic force constants) is however not implemented with US PPs.

Ready-to-use pseudopotentials for Quantum-ESPRESSO are available for elements marked with a link in the periodic table above. Click on the element entry and follow the link to access these pseudopotentials and a minimal description on their characteristics.

Although most of these PPs were published or used with satisfactory results in published work, we cannot give any warranty whatsoever that they fit your actual needs.

Notes: PWscf uses a unified pseudopotential format (UPF) for all types of PPs, but still accepts a number of other formats: If you do not find here the PP you need, you may try to use a PP from published tables, or to generate it, using the PP generation code included in directory atomic/. See directory atomic_doc/ for available documentation. Other available PP generation packages include:

David Vanderbilt's code (UltraSoft PPs)
OPIUM (Norm-Conserving PPs)
The Fritz Haber code (Norm-Conserving PPs)
José-Luís Martins' code (Norm-Conserving PPs)

The first two codes produce PPs in one of the supported formats; the third, 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.