PBE Atom Library

Image of Quest PBE Atom
Note The only atom PP explicitly created within PW91 thus far are for Pt and Al. While it is usually not healthy to use a PP built with one functional (PBE) in calculations using a different functional (PW91), if you must use PW91, use a PBE (rather than an LDA) PP. We recommend simply sticking to PBE calculations.

All PBE pseudopotentials were generated using the Fritz-Haber Institute fhi98PP code:
M. Fuchs and M. Scheffler, Comput. Phys. Commun. 119, 67 (1999)
and either employ the Hamann type of norm-conserving pseudopotential,
D.R. Hamann, Phys. Rev. B 40, 2980 (1989),
or the Troullier/Martins type,
N. Troullier and J.L. Martins, Phys. Rev. B 43, 1993 (1991).

For older (now retired) silicon and hydrogen pseudopotentials, P.A. Schultz used D.R Hamann’s new method for generating pseudopotentials (especially developed to handle the pathologies that GGA functionals inject into pseudopotentials) that Don Hamann very generously provided:
D.R. Hamann, unpublished.

Also, alkali atoms, alkaline earths, and several early transition metals atoms and early main group atoms incorporate the partial core correction:
S.G. Louie, S. Froyen, and M.L. Cohen, Phys. Rev. B 26 1738 (1982).

Please check internal documentation of atom files, and cite the appropriate references in any publications.