Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN

Abstract
Following the approach of Yu, Singh, and Krakauer [Phys. Rev. B 43 (1991) 641], 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.

Title of program: fhi95force
Catalogue Id: ADCW_v1_0

Nature of problem
For ab-initio studies of the electronic and magnetic properties of poly- atomic systems, such as molecules, crystals and surfaces, it is of paramount importance to determine stable and metastable atomic geometries. This task of structure optimization is greatly accelerated and, in fact, often only feasible if the forces acting on the atoms are known. The computer code described in this article enables such calculations.

Versions of this program held in the CPC repository in Mendeley Data
ADCW_v1_0; fhi95force; 10.1016/0010-4655(95)00139-5

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要
继Yu、Singh和Krakauer [Phys. Rev. B 43 (1991) 641]的研究方法之后，我们通过评估力的方法扩展了Blaha、Schwarz及其同事开发的线性化扩展平面波代码WIEN。在本篇论文中，我们阐述了该方法的原理，展示了力计算的极高精度，并利用这些结果对多原子体系的几何优化进行了高效处理。

程序名称：fhi95force
目录编号：ADCW_v1_0

问题性质
对于多原子体系（如分子、晶体和表面）的电子和磁性质的原位研究，确定稳定和亚稳态的原子几何结构至关重要。结构优化任务在已知原子所受力的条件下得以显著加速，实际上，往往只有在这种情况下才可行。本文所描述的计算机代码能够实现此类计算。

Mendeley数据中CPC存储库中存储的本程序版本
ADCW_v1_0; fhi95force; 10.1016/0010-4655(95)00139-5

本程序已从贝尔法斯特女王大学（1969-2019年）保存的CPC程序库中导入。