Standard Solid State Pseudopotentials (SSSP)

• pslibrary.1.0.0 US (high acc.)
• pslibrary.1.0.0 PAW (high acc.)
• pslibrary.0.3.1 US (high acc.)
• pslibrary.0.3.1 PAW (high acc.)
• GBRV-1.2 (US)
• GBRV-1.4 (US)
• GBRV-1.5 (US)
• SG15 (NC)
• SG15-1.1 (NC)
• Goedecker
• THEOS
• RE Wentzcovitch

• About the SSSP
• Convergence patterns for oxides (from KO₂ to Br₂O₃)
• Effects of the dual for Mn, Fe, Co, Hf, and O
• Electronic band structures
• Equations of state
• Downloads

The SSSP is a verification effort, but it is very important to give credit to the different authors that have generated the pseudopotential libraries that are tested here, and to the original methodological developments that underlie the generation of these pseudopotential tables and datasets. Citations can e.g. be taken from this list (contact us if we need to add more), appropriately for the libraries, methods, and datasets used. Please make an effort to acknowledge these and to ensure reproducibility of your calculations by listing/citing all pseudopotentials used.


VERIFICATION

• SSSP: I. E. Castelli, N. Mounet, A. Marrazzo, G. Prandini, and N. Marzari, in preparation (2016); http://materialscloud.org/sssp .
  WEB: http://materialscloud.org/sssp.
• K. Lejaeghere et al., Science 351 (6280), 1415 (2016).
  DOI: 10.1126/science.aad300, WEB: http://molmod.ugent.be/deltacodesdft. An open-access copy is available from Cottenier's page.

LIBRARIES

• GBRV: K. F. Garrity, J. W. Bennett, K. M. Rabe, and D. Vanderbilt, Comput. Mater. Sci. 81, 446 (2014).
  DOI: 10.1016/j.commatsci.2013.08.053, WEB: http://www.physics.rutgers.edu/gbrv, LICENSE: GNU General Public License (version 3).
• SG15: M. Schlipf and F. Gygi, Comp. Phys. Comm. 196, 36 (2015).
  DOI: 10.1016/j.cpc.2015.05.011, WEB: http://www.quantum-simulation.org/potentials/sg15_oncv, LICENSE: Creative Commons Attribution-ShareAlike 4.0 International License (CC BY-SA 4.0).
• Goedecker: A. Willand, Y. O. Kvashnin, L. Genovese, A. Vázquez-Mayagoitia, A. K. Deb, A. Sadeghi, T. Deutsch, and S. Goedecker, J. Chem. Phys. 138, 104109 (2013).
  DOI: 10.1063/1.4793260, WEB: http://bigdft.org/Wiki/index.php?title=New_Soft-Accurate_NLCC_pseudopotentials, LICENSE: Creative Commons Attribution 3.0 Unported License (CC BY 3.0).
• Pslibrary 0.3.1: E. Küçükbenli et al., arXiv:1404.3015.
  WEB: http://theossrv1.epfl.ch/Main/Pseudopotentials, LICENSE: GNU General Public License (version 2 or later).
• Pslibrary 1.0.0: A. Dal Corso, Comput. Mater. Sci. 95, 337 (2014).
  DOI: 10.1016/j.commatsci.2014.07.043, WEB: http://www.quantum-espresso.org/pseudopotentials, LICENSE: GNU General Public License (version 2 or later).
• RE Wentzcovitch: M. Topsakal and R. M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014).
  DOI: 10.1016/j.commatsci.2014.07.030, WEB: http://www.vlab.msi.umn.edu/resources/repaw/index.shtml.

METHODS

• Ultrasoft pseudopotentials: D. Vanderbilt, Phys. Rev. B 41, 7892(R) (1990).
  DOI: 10.1103/PhysRevB.41.7892, WEB: http://physics.rutgers.edu/~dhv/uspp.
• Projector-augmented wave (PAW) method: P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
  DOI: 10.1103/PhysRevB.50.17953.
• Norm conserving, multiple projectors pseudopotentials: D. R. Hamann, Phys. Rev. B 88, 085117 (2013).
  DOI: 10.1103/PhysRevB.88.085117, WEB: http://www.mat-simresearch.com.
• Separable dual-space Gaussian pseudopotentials: S. Goedecker, M. Teter, J. Hutter, Phys. Rev. B 54, 1703 (1996).
  DOI: 10.1103/PhysRevB.54.1703, WEB: http://cp2k.web.psi.ch/potentials.

OTHER SITES

• http://www.pseudo-dojo.org
• http://opium.sourceforge.net

Contact: Ivano E. Castelli, Nicolas Mounet, Nicola Marzari

Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL),
École Polytechnique Fédérale de Lausanne, CH 1015, Lausanne, Switzerland.