Full-potential, linearized augmented plane wave programs for crystalline systems

Published: 01-01-1990| Version 1 | DOI: 10.17632/kj29pph32p.1
P. Blaha,
K. Schwarz,
P. Sorantin,
S.B. Trickey


Abstract In solids, linearized augmented plane waves (LAPW's) have proven to be an effective basis for the solution of the Kohn-Sham equations, the main calculational task in the local spin density approximation (LSDA) to density functional theory. The WIEN package uses LAPW's to calculate the LSDA total energy, spin densities, Kohn-Sham eigenvalues, and the electric field gradients at nuclear sites for a broad variety of space groups. Options include retention or om... Title of program: WIEN Catalogue Id: ABRE_v1_0 Nature of problem Calculation of spin densities, total energy, Kohn-Sham energy bands, and electric field gradients at nuclear sites, for various local density approximations in a broad variety of crystalline space groups, with or without relativistic corrections, with the full potential or in the muffin-tin approximation. Versions of this program held in the CPC repository in Mendeley Data ABRE_v1_0; WIEN; 10.1016/0010-4655(90)90187-6 ABRE_v2_0; wien-speedup; 10.1016/S0010-4655(99)00495-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)