- 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
$ 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
for developer version download the repository and install the downloaded version
$ git clone https://github.com/JuDFTteam/aiida-kkr.git $ pip install -e aiida-kkr $ reentry scan -r aiida
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.