Runwien: a text-based interface for the WIEN package

被引：22

作者：

Otero-de-la-Roza, Alberto ^{[1
]}

Luana, Victor ^{[1
]}

机构：

[1] Univ Oviedo, Fac Quim, Dept Quim Fis, E-33006 Oviedo, Spain

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2009年 / 180卷 / 05期

关键词：

Full-potential LAPW; WIEN2k; Scripting languages; Potential energy surfaces; Topological analysis;

D O I：

10.1016/j.cpc.2008.11.024

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

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 or the automatic gathering of relevant information. Additionally, runwien is modular, flexible and intuitive.

引用

页码：800 / 812

页数：13

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