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馆藏的CPC程序库（1969-2018） 摘要 本文介绍了一款面向全势线性缀加平面波（full-potential linearized augmented plane-waves, FPLAPW）程序WIEN2k的新型文本界面。该工具提供了易用且功能强大的途径，可生成任意规模的计算任务集合。借此仅需通过简单的输入文本文件，即可计算势能面相关性质并开展WIEN2k参数探索工作。本界面还为WIEN2k软件包新增了多项功能，例如六角晶体系的弹性常数计算等…… 程序名称：runwien 目录编号：AECM_v1_0 问题本质 开发面向WIEN2k软件包的文本式批处理界面。 Mendeley Data中CPC库收录的本程序版本： AECM_v1_0; runwien; 10.1016/j.cpc.2008.11.024