Pseudopotential families¶

Summary tables¶

Version: AMS2024

Dojo¶

• Type: norm-conserving

• Version: 0.5

• Website: https://www.pseudo-dojo.org

• Required citation: M.J. van Setten, M. Giantomassi, E. Bousquet, M.J. Verstraete, D.R. Hamann, X. Gonze, G.-M. Rignanese

GBRV¶

• Type: ultrasoft

• Version: 1.5

• Website: https://www.physics.rutgers.edu/gbrv/

• Required citation: K.F. Garrity, J.W. Bennett, K.M. Rabe and D. Vanderbilt, Comput. Mater. Sci. 81, 446 (2014)

The GBRV pseudopotential library is a highly accurate and computationally inexpensive open-source pseudopotential library which has been designed and optimized for use in high-throughput DFT calculations and released under the GNU public license. The GBRV pseudopotential library has been tested by comparing to all-electron LAPW+LO calculations performed with the WIEN2k code in a variety of chemical environments. The GBRV potential library has been found to produce lattice constants, bulk moduli, and magnetic moments which are of comparable or higher overall accuracy than other comprehensive pseudopotential libraries across a wide variety of bonding environments, while maintaining a low computational cost.

pslibrary-PAW¶

• Type: PAW

• Version: 1.0.0

• Website: https://dalcorso.github.io/pslibrary/

• Required citation: A. Dal Corso, Computational Material Science 95, 337 (2014)

PSlibrary is a library of inputs for the ld1.x atomic code of the Quantum ESPRESSO package. It allows the generation of scalar relativistic and fully relativistic PAW data sets and ultrasoft pseudopotentials for many elements.

pslibrary-US¶

• Type: ultrasoft

• Version: 1.0.0

• Website: https://dalcorso.github.io/pslibrary/

• Required citation: A. Dal Corso, Computational Material Science 95, 337 (2014)

PSlibrary is a library of inputs for the ld1.x atomic code of the Quantum ESPRESSO package. It allows the generation of scalar relativistic and fully relativistic PAW data sets and ultrasoft pseudopotentials for many elements.

SG15¶

• Type: norm-conserving

• Version: 1.2

• Website: http://www.quantum-simulation.org/potentials/sg15_oncv/index.htm

• Required citation: M. Schlipf and F. Gygi, Computer Physics Communications 196, 36 (2015).

SSSP-Efficiency¶

• Type: mixture

• Version: 1.3.0

• Website: https://www.materialscloud.org/discover/sssp

• Required citation: G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, and N. Marzari, npj Computational Materials 4, 72 (2018)

The two libraries (SSSP Precision and SSSP Efficiency) cover for each element either the best in class (among many libraries), or occasionally allow for a compromise (either expensive and accurate, or less expensive and a bit less accurate). The factor which separates the SSSP libraries from the rest is that it is a mixed pseudopotential library (i.e. includes mixtures of PAW/US/NC) which uses all other trusted pseudopotential families, and all included files have been extensively tested for stability and accuracy.

SSSP-Precision¶

• Type: mixture

• Version: 1.3.0

• Website: https://www.materialscloud.org/discover/sssp

• Required citation: G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, and N. Marzari, npj Computational Materials 4, 72 (2018)

The two libraries (SSSP Precision and SSSP Efficiency) cover for each element either the best in class (among many libraries), or occasionally allow for a compromise (either expensive and accurate, or less expensive and a bit less accurate). The factor which separates the SSSP libraries from the rest is that it is a mixed pseudopotential library (i.e. includes mixtures of PAW/US/NC) which uses all other trusted pseudopotential families, and all included files have been extensively tested for stability and accuracy.

Complete list of included pseudopotential files¶

Find the complete list of pseudopotential files in a searchable table