Stress theorem in the determination of static equilibrium by the density functional method

Abstract

Methods for the theoretical prediction of the static equilibrium properties of solids by means of total-energy minimisation are investigated. The authors discuss practical aspects and the pitfalls connected with finite plane-wave basis sets, and show how a number of ambiguities can be overcome with the aid of the stress theorem. The procedures developed are very efficient for achieving full convergence of calculated properties. Precautions necessary when performing calculations that are not fully converged, which are unavoidable for complex systems, are discussed.