Comment on ‘‘All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method’’

J. M. Soler and A. R. Williams
Phys. Rev. B 47, 6784 – Published 15 March 1993
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Abstract
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Abstract

We show that the atomic force formula of Yu, Singh, and Krakauer [Phys. Rev. B 43, 6411 (1991)] for the linearized-augmented-plane-wave method is equivalent to that previously found by us. In particular, a kinetic muffin-tin-surface contribution described by Yu, Singh, and Krakauer is shown to be also included in our formula.

  • Received 28 January 1992

DOI:https://doi.org/10.1103/PhysRevB.47.6784

©1993 American Physical Society

Authors & Affiliations

J. M. Soler

  • Departamento de Física de la Materia Condensada, Universidad Autónoma de Madrid, E-28049 Madrid, Spain

A. R. Williams

  • IBM Research Division, Thomas J. Watson Research Center, P.O. Box 218, Yorktown Heights, New York 10598

Original Article

All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method

Rici Yu, D. Singh, and H. Krakauer
Phys. Rev. B 43, 6411 (1991)

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Vol. 47, Iss. 11 — 15 March 1993

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