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.

Z	upf-File		Z_ion	Type	l_max	l_loc	NLCC	Cutoff [eV]	Method	Author/Source
31	Ga_gjt00.upf		3	rel	p	d	no	300.0	tm	G. Theurich
31	Ga_gjt01.upf		3	srl	p	d	no	300.0	tm	G. Theurich
33	As_gjt00.upf		5	rel	p	p	no	500.0	tm	G. Theurich
33	As_gjt01.upf		5	srl	p	p	no	500.0	tm	G. Theurich

Key:

Z: atomic number = nuclear charge.
upf-File: universal pseudopotential file format.
Z_ion: number of valence electrons.
Type:
... 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.
Method:
... hsc = Hamann, Schlüter, Chiang.
... bhs = Bachelet, Hamann, Schlüter.
... ker = Kerker.
... tm = Troullier, Martins.
Author/Source: person or institution that contributed this file.