FULL-POTENTIAL, LINEARIZED AUGMENTED PLANE-WAVE PROGRAMS FOR CRYSTALLINE SYSTEMS

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 omission of non-muffin-tin contributions (hence WIEN is a full-potential or F-LAPW code) and relativistic corrections (full treatment for core states, Scalar-relativistic for valence states). © 1990.