runwien: A text-based interface for WIEN2k.

Overview
--------

Runwien.awk is a text-based interface to the WIEN2k FPLAPW calculation package. 

This work was born out of the necessity of an easy-to-use,
powerful tool to create large series of similar calculations. Our
primary interest in runwien was to calculate potential energy surfaces
and to perform topological analysis (in the QTAIM sense) of strained
crystals. As a result, the main feature of runwien.awk is its ability
to automatically generate and run extensive sets of similar structures
and analyze the resulting data, with special emphasis in energetic and
topological quantities. Much work has been invested in making
runwien.awk both simple and powerful, allowing the user to create a
host of calculations with just a few input lines, and rendering
collection and analysis of data an easy task. Runwien.awk is intended
to be a complement of w2web web interface, provided with WIEN2k
package. Although runwien.awk does not allow the fine control w2web
does, we feel it can be time-saving for the experienced WIEN2k user.

To learn more click on the link below:

https://github.com/aoterodelaroza/runwien