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