Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN
mtrl-th
2009-10-28 v1 Materials Science
Abstract
Following the approach of Yu, Singh, and Krakauer [Phys. Rev. B 43 (1991) 6411] we extended the linearized augmented plane wave code WIEN of Blaha, Schwarz, and coworkers by the evaluation of forces. In this paper we describe the approach, demonstrate the high accuracy of the force calculation, and use them for an efficient geometry optimization of poly-atomic systems.
Keywords
Cite
@article{arxiv.mtrl-th/9511002,
title = {Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN},
author = {Bernd Kohler and Steffen Wilke and Matthias Scheffler and Robert Kouba and Claudia Ambrosch-Draxl},
journal= {arXiv preprint arXiv:mtrl-th/9511002},
year = {2009}
}
Comments
submitted to Comp. Phys. Commun., 27 pages, 3 figures