Pseudopotential families¶

Important

These pseudopotential libraries have not been developed by SCM, but come from academic groups. See details below.

SCM does not guarantee the accuracy of the included pseudopotentials.

Summary tables¶

Version: AMS2024

Table 1 Supported features for different families.¶
Family	Type	EXX (hybrid)?	ProjWFC?	Spin-orbit?	Default version
Dojo	norm-conserving	✔	✔	❌	0.5
GBRV	ultrasoft	❌	✔	❌	1.5
pslibrary-PAW	PAW	❌	✔	✔	1.0.0
pslibrary-US	ultrasoft	❌	✔	✔	1.0.0
SG15	norm-conserving	✔	❌	✔	1.2
SSSP-Efficiency	mixture	❌	✔	❌	1.3.0
SSSP-Precision	mixture	❌	✔	❌	1.3.0

Table 2 Non-relativistic or scalar-relativistic pseudopotentials. The number in parentheses is the number of supported chemical elements.¶
Family	LDA	PBE	PBEsol	PW91	BLYP
Dojo	❌	✔ (72)	❌	❌	❌
GBRV	✔ (63)	✔ (64)	✔ (63)	❌	❌
pslibrary-PAW	✔ (95)	✔ (95)	✔ (94)	✔ (94)	❌
pslibrary-US	✔ (95)	✔ (95)	✔ (95)	✔ (94)	❌
SG15	❌	✔ (69)	❌	❌	❌
SSSP-Efficiency	❌	✔ (103)	✔ (103)	❌	❌
SSSP-Precision	❌	✔ (103)	✔ (103)	❌	❌

Table 3 Fully relativistic pseudopotentials (for spin-orbit calculations). The number in parentheses is the number of supported chemical elements.¶
Family	LDA	PBE	PBEsol	PW91	BLYP
Dojo	❌	❌	❌	❌	❌
GBRV	❌	❌	❌	❌	❌
pslibrary-PAW	✔ (95)	✔ (95)	✔ (95)	✔ (91)	❌
pslibrary-US	✔ (95)	✔ (95)	✔ (95)	✔ (91)	❌
SG15	❌	✔ (64)	❌	❌	❌
SSSP-Efficiency	❌	❌	❌	❌	❌
SSSP-Precision	❌	❌	❌	❌	❌

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

Important

You always need to do your own testing to find suitable values for ecutwfc and ecutrho!

Note: If you use ultrasoft pseudopotentials (uspp), set ecutrho to 8-12 times the value of ecutwfc.