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:
- The NNIN Pseudopotential Vault at Cornell
- For US PPs: CAMPOS PP library
- The collection of PP data of Abinit
- Hartwigsen-Goedecker-Hutter pseudopotentials from CPMD, by Matthias Krack
- The GBRV high-throughput pseudopotential page, by David Vanderbilt’s group.
- The sg15 database of optimized normconserving Vanderbilt pseudopotentials (onsvpsp)
- The FPMD pseudopotentials table (in QSO format, converter to UPF format available here)
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:
- Natalie Holzwarth’s atompaw code (PAWsets)
- David Vanderbilt’s code (UltraSoft PPs, includes most generation data)
- OPIUM (Norm-Conserving PPs)
- APE: Atomic Pseudopotentials Engine (Norm-Conserving PPs)
- Don Hamann’s onsvpsp code (Norm-Conserving, fully relativistic PPs), see this message for instructions
- The Fritz Haber code (Norm-Conserving PPs)
- José-Luís Martins’ code (Norm-Conserving PPs)
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