FORCE CALCULATION AND ATOMIC-STRUCTURE OPTIMIZATION FOR THE FULL-POTENTIAL LINEARIZED AUGMENTED PLANE-WAVE CODE WIEN

Authors
KOHLER B WILKE S SCHEFFLER M KOUBA R AMBROSCHDRAXL C
Citation
B. Kohler et al., FORCE CALCULATION AND ATOMIC-STRUCTURE OPTIMIZATION FOR THE FULL-POTENTIAL LINEARIZED AUGMENTED PLANE-WAVE CODE WIEN, Computer physics communications, 94(1), 1996, pp. 31-48
Citations number
58
Categorie Soggetti
Mathematical Method, Physical Science","Physycs, Mathematical","Computer Science Interdisciplinary Applications
Journal title
Computer physics communications → ACNP
ISSN journal
00104655
Volume
94
Issue
1
Year of publication
1996
Pages
31 - 48
Database
ISI
SICI code
0010-4655(1996)94:1<31:FCAAOF>2.0.ZU;2-1
Abstract
Following the approach of Yu, Singh, and Krakauer [Phys, Rev. B 43 (19 91) 6411], we extended the linearized augmented plane wave code WIEN o f Blaha, Schwarz, and coworkers by the evaluation of forces. In this p aper we describe the approach, demonstrate the high accuracy of the fo rce calculation, and use them for an efficient geometry optimization o f poly-atomic systems.