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

P. BLAHA, K. SCHWARZ, and P. SORANTIN 

Institut für Technische Elektroche,nie, Technische Universität Wien, A-1060 WIEN, Austria

 and     S.B. TRICKEY

 Quantum Theory Project, Depts. of Physics and of Chemistry, University of Florida, Gainesville, FL 32611, USA 

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 theLSDA 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).

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http://www.sciencedirect.com.sci-hub.cc/science/article/pii/0010465590901876