4.7 Article

Runwien: a text-based interface for the WIEN package

期刊

COMPUTER PHYSICS COMMUNICATIONS
卷 180, 期 5, 页码 800-812

出版社

ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2008.11.024

关键词

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

资金

  1. Spanish Ministerio de Educacion y Ciencia
  2. ERDF of the European Union [CTQ2006-02976]
  3. MALTA group [CSD2007-0045]
  4. MEC Consolider Ingenio program

向作者/读者索取更多资源

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.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.7
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据