Calculation of atomic forces using the linearized-augmented-plane-wave method

H. G. Krimmel; J. Ehmann; C. Elsässer; M. Fähnle; J. M. Soler

doi:10.1103/PhysRevB.50.8846

Calculation of atomic forces using the linearized-augmented-plane-wave method

H. G. Krimmel, J. Ehmann, C. Elsässer, M. Fähnle, and J. M. Soler

Phys. Rev. B 50, 8846 – Published 15 September 1994

Abstract

The force formula of Soler and Williams is implemented in the full-potential linearized-augmented-plane-wave program wien93. The feasibility and accuracy of the method is demonstrated by calculations for the H-point phonon in Mo and Li and for the Γ-point phonon in Si and diamond.

Received 31 May 1994

DOI:https://doi.org/10.1103/PhysRevB.50.8846

Authors & Affiliations

H. G. Krimmel, J. Ehmann, C. Elsässer, and M. Fähnle

Max-Planck-Institut für Metallforschung, Institut für Physik, Heisenbergstrasse 1, D-70569 Stuttgart, Germany

J. M. Soler

Departamento de Física de la Materia Condensada (C-III), Universidad Autónoma de Madrid, E-28049 Madrid, Spain

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Vol. 50, Iss. 12 — 15 September 1994

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covering condensed matter and materials physics