Runwien: a text-based interface for the WIEN package

Published: 1 May 2009| Version 1 | DOI: 10.17632/bg9vbj5mn8.1
A. Otero de la Roza, Víctor Luaña


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



Surface Science, Condensed Matter Physics, Computational Physics