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:
- Standard Solid State PPs (SSSP), a collection of the best verified PPs, maintained by THEOS and MARVEL. Available on the Materials Cloud web site materialscloud.org.
- PseudoDojo, containing a complete set of PPs and PAWsets, with tests.
- The sg15 database of optimized normconserving Vanderbilt PPs (ONCV). Available on the quantum-simulation.org web site.
- PAW datasets for rare earths, available on the web page of VLab at University of Minnesota.
- PPs for GIPAW calculations can be found on Davide Ceresoli’s Google Sites page.
- The NNIN PP Vault at Cornell
- For US PPs: CAMPOS PP library
- The collection of PP data of Abinit
- Hartwigsen-Goedecker-Hutter PPs from CPMD, by Matthias Krack
- The GBRV high-throughput pseudopotential page, by David Vanderbilt’s group.
- The FPMD PPs 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 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:
- 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.
Remember: always test the PPs on simple test systems before proceeding to serious calculations.
Last modified Oct 1, 2018