Runwien: a text-based interface for the WIEN package

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

Abstract
A new text-based interface for WIEN2k, the full-potential linearized augmented plane-waves (FPLAPW) program, is presented. This code provides an easy to use, yet powerful way of generating arbitrarily large sets of calculations. Thus, properties over a potential energy surface and WIEN2k parameter exploration can be calculated using a simple input text file. This interface also provides new capabilities to the WIEN2k package, such as the calculation of elastic constants on hexagonal systems o...

Title of program: runwien
Catalogue Id: AECM_v1_0

Nature of problem
Creation of a text-based, batch-oriented interface for the WIEN2k package.

Versions of this program held in the CPC repository in Mendeley Data
AECM_v1_0; runwien; 10.1016/j.cpc.2008.11.024

本程序源自贝尔法斯特女王大学所藏的CPC程序库（1969-2018）。

摘要：本文提出了一种基于文本的用户界面，适用于WIEN2k程序，该程序采用全势线性增强平面波（FPLAPW）方法。此代码提供了一种易于使用且功能强大的方式，以生成任意大规模的计算集。因此，通过简单的输入文本文件，即可计算潜在能量面上的性质以及WIEN2k参数的探索。此外，该界面还为WIEN2k软件包增添了新的功能，例如，在六角系统中计算弹性常数等...

程序名称：runwien
目录编号：AECM_v1_0

问题性质：创建一个基于文本、面向批处理的WIEN2k软件包界面。

Mendeley数据集中CPC存储库中保存的此程序的版本：AECM_v1_0；runwien；10.1016/j.cpc.2008.11.024