SPPF - Spinors's Pseudo Potential Files

Spinor expects the pseudopotentials in the Universal Pseudopotential File (UPF) format which is described on the uniPPlib page in more detail. In short, the UPF format can handle j- and not j-dependent pseudopotentials. Here we provide relativistic pseudopotentials for Gallium and Arsenic.

Zupf-FileZ_ion Typel_maxl_locNLCC Cutoff [eV]MethodAuthor/Source
31Ga_gjt00.upf 3relpdno300.0 tmG. Theurich
31Ga_gjt01.upf 3srlpdno300.0 tmG. Theurich
33As_gjt00.upf 5relppno500.0 tmG. Theurich
33As_gjt01.upf 5srlppno500.0 tmG. Theurich


Z: atomic number = nuclear charge.
upf-File: universal pseudopotential file format.
Z_ion: number of valence electrons.
... nrl = non-relativistic.
... srl = scalar-relativistic.
... rel = relativistic.
l_max: highest angular momentum.
l_loc: angular momentum of local component if used in Kleinman-Bylander transformation.
NLCC: non-linear core corrections.
Cutoff [eV]: suggested cutoff energy.
... hsc = Hamann, Schlüter, Chiang.
... bhs = Bachelet, Hamann, Schlüter.
... ker = Kerker.
... tm = Troullier, Martins.
Author/Source: person or institution that contributed this file.