AiiDA plugin for the KKR code
- KKR calculations for bulk and interfaces
- treatment of alloys using VCA or CPA
- self-consistency, DOS and bandstructure calculations
- extraction of magnetic exchange coupling parameters (J_ij, D_ij)
- impurity embedding solving the Dyson equation
How to cite
If you use this plugin please cite:
Rüßmann, P., Bertoldo, F. & Blügel, S. The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator. npj Comput Mater 7, 13 (2021). https://doi.org/10.1038/s41524-020-00482-5
The ArXiv preprint can be found here:
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)
$ pip install aiida-kkr # install latest version of aiida-kkr (published on pypi.org) $ reentry scan -r aiida # update entry points, needed in order to find kkr.* entrypoints in aiida # setupt aiida if this was not done already: $ verdi quicksetup # better to set up a new profile $ verdi calculation plugins # should now show kkr.* entrypoints
To install the developer version download the repository and install the downloaded version (see
setup.json for a list of optional packages that are installed with the extras given in
$ git clone https://github.com/JuDFTteam/aiida-kkr.git $ pip install -e aiida-kkr[testing,devtools,docs] $ reentry scan -r aiida
Remarks about dependencies and extras
aiida-kkrplugin uses the
pymatgenpackages for structure conversions.
aiida-core>=1.5,<1.6make sure to use the requirements specified in
pip install -r requirements_aiida-core_1.5.txt aiida-kkrfor the installation to overwrite the aiida-core dependency).
- Other extras that can be optionally installed with
pre-commitwhich installes the pre-commit hooks that allow style (
yapf) and static code checking (
pytestand all extension used in the tests
Sphinxto build the documentation
devtoolswhich installs tools that might be helpful during development
Usage and Documentation
- see http://aiida-kkr.readthedocs.io for user's guide and API reference.
- check out http://judft.de and https://jukkr.fz-juelich.de for information of the KKR codes used by the plugin
Thank you for your interest in contributing to aiida-kkr. Check out our contributing guide for some information.
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