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Code containing the AiiDA-KKR plugins and some workflows for the juDFT KKR codes.
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README.md

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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
  • import old calculations using the calculation importer (only working with aiida-core<1.0, i.e. in aiida-kkr v0.1.2)

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

Contribting guide

  • Under construction
  • ...
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