Electronic Structure Laboratory

Pseudopotential Table

The following table provides pseudopotentials in the www.quantum-simulation.org (QSO) format. Links in the table point to subdirectories containing pseudopotential files (pdf and PostScript plots, output of generation program, gnuplot data file and XML file in QSO format).


The potentials provided in this site are distributed without warranty. In most cases, potentials were not tested. Potentials should be thoroughly tested before being used in simulations.
H He
Li Be B C N O F Ne
Na Mg Al Si P S Cl Ar
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
Fr Ra Ac
Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
Th Pa U Np Pu


The <nquad> element in the XML file provides a hint to application codes to use the potential as a semi-local potential (nquad > 0) or within the Kleinman-Bylander approximation (nquad=0). Tentative assignments of nquad have been made, but may have to be changed. In particular, elements for which nquad=0 may lead to problems (ghost states) when used as Kleinman-Bylander potentials. This can usually be remedied by using the potential as semi-local (nquad >0).

HSCV potentials were generated using the method of Hamann, Schluter and Chiang, as modified by Vanderbilt (Phys. Rev. B32, 8412 (1985)). Other potentials were obtained from various sources. Check the <description> element in the XML file containing the potential. For HSCV potentials, a pdf file is provided that shows plots of potentials and wavefunctions, together with all-electron wavefunctions for valence states.

BHS potentials were generated using the data in Bachelet, Hamann and Schluter (Phys. Rev. B26, 4199 (1982)). They are only available in semi-local form (nquad>0).