Mixed ultrasoft/norm-conserved pseudopotential scheme

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A mixed ultrasoft/normconserved pseudopotential scheme

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-...

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ژورنال

عنوان ژورنال: Physical Review B

سال: 1996

ISSN: 0163-1829,1095-3795

DOI: 10.1103/physrevb.53.6869