AiiDA plugin for the Jülich KKRcode¶


Welcome to documentation of the AiiDA plugin for the Jülich KKRcode!¶
The plugin is available at https://github.com/JuDFTteam/aiida-kkr
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, arXiv:2003.08315 [cond-mat.mtrl-sci] (2020); https://arxiv.org/abs/2003.08315
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); http://dx.doi.org/10.1016/j.commatsci.2015.09.013; http://www.aiida.net.
Requirements¶
- Installation of aiida-core
- Installation of KKR codes (kkrhost, kkrimp, voronoi) of the JuKKR package
- Installation of aiida-kkr
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.
User’s guide¶
- User’s guide
- Calculations
- Workflows
- Workfunctions
- Tools