A mixed ultrasoft/normconserved pseudopotential scheme

Details A mixed ultrasoft/normconserved pseudopotential scheme A mixed ultrasoft/normconserved pseudopotential scheme

1996-04-02

arxiv.org/abs/cond-mat/9604011v1

Phys. Rev. B 53, 6869 (1996)

Physics

Condensed Matter

4 pages, 2 figures

Scientific paper

10.1103/PhysRevB.53.6869

A variant of the Vanderbilt ultrasoft pseudopotential scheme, where the normconservation is released for only one or a few angular channels, is presented. Within this scheme some difficulties of the truly ultrasoft pseudopotentials are overcome without sacrificing the pseudopotential softness. i) Ghost states are easily avoided without including semicore shells. ii) The ultrasoft pseudo-charge-augmentation functions can be made more soft. iii) The number of nonlocal operators is reduced. The scheme will be most useful for transition metals, and the feasibility and accuracy of the scheme is demonstrated for the 4d transition metal rhodium.

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