users
Other resources
- PSlibrary is a library of inputs for the ld1.x atomic code of the Quantum ESPRESSO package. It enables the generation of scalar-relativistic and fully relativistic PAW data sets and ultrasoft pseudopotentials for many elements.
- PseudoDojo, containing a complete set of PPs and PAWsets, with tests
- The sg15 database of optimized norm-conserving Vanderbilt PPs (ONCV). Available on the quantum-simulation.org web site. See also Don Hamann’s GitHub project
- PAW datasets for rare earths, available on the web page of VLab at Columbia University
- PAW datasets for Actinoids, available on the University of Marburg website
- 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)
- Selected norm-conserving PPs for SCAN
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 first try 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 Martin’s 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 upflib/ of the QE distribution.
Last updated: Nov 2022