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Manuscript Title: Runwien: a text-based interface for the WIEN package.
Authors: A. Otero-de-la-Roza, Víctor Luaña
Program title: runwien
Catalogue identifier: AECM_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 180(2009)800
Programming language: gawk (with locale POSIX or similar).
Computer: All running Unix, Linux.
Operating system: Unix, GNU/Linux.
Keywords: Full-potential LAPW, WIEN2k, Scripting languages, Potential energy surfaces, Topological analysis.
PACS: 07.05.Bx, 31.15.ae, 71.15.-m.
Classification: 7.3.

External routines: WIEN2K (http://www.wien2k.at/), GAWK (http://www.gnu.org/software/gawk/), rename by L. Wall, a perl script which renames files, modified by R. Barker to check for the existence of target files, gnuplot (http://www.gnuplot.info/)

Subprograms used:
Cat Id Title Reference
ADSY_v1_0 GIBBS CPC 158(2004)57
AECB_v1_0 CRITIC CPC 180(2009)157

Nature of problem:
Creation of a text-based, batch-oriented interface for the WIEN2k package.

Solution method:
WIEN2K solves the Kohn-Sham equations of a solid using the FPLAPW formalism. Runwien interprets an input file containing the description of the geometry and structure of the solid and drives the execution of the WIEN2K programs. The input is simplfied thanks to the default values of the WIEN2K parameters known to runwien.

Additional comments:
Designed for WIEN2k versions 06.4, 07.2, 08.2, and 08.3.

Running time:
For the test case (TiC), a single geometry takes 5 to 10 minutes on a typical desktop PC (Intel Pentium 4, 3.4 GHz, 1 GB RAM). The full example including the calculation of the elastic constants and the equation of state, takes 9 hours and 32 minutes.