aiida-kkr 1.1.11.dev4

AiiDA plugin for the KKR code

aiida-kkr

AiiDA plugin for the Jülich KKR codes plus workflows and utility.

Features

• 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:

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)

Installation

$ 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

Contributing

Thank you for your interest in contributing to aiida-kkr. Check out our contributing guide for some information.