AiiDA plugin for the Jülich KKRcode

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Welcome to documentation of the AiiDA plugin for the Jülich KKRcode!

The plugin is available at

If you use this plugin for your research, please cite the following work:

Philipp Rüßmann, Fabian Bertoldo, and Stefan Blügel, The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator, in preparation (2020).

Also please cite the original AiiDA paper:

Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari, and Boris Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci 111, 218-230 (2016);;


Once all requirements are installed you need to set up the computers and codes before you can submit KKR calcutions using the aiida-kkr plugin.

Indices and tables