1 Department of Micro- and Nanotechnology, Technical University of Denmark
A variant of the Vanderbilt ultrasoft pseudopotential scheme, where the norm conservation 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 softer. (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.
Physical Review B Condensed Matter, 1996, Vol 53, Issue 11, p. 6869-6872