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
    • Voronoi starting potential generator
      • Input structure node
      • Input parameter node
      • Submit calculation
    • Voronoi calculation with the parent_KKR input node
    • Voronoi calculation with the potential_overwrite input node
    • KKR calculation for bulk and interfaces
      • Start KKR calculation from voronoi parent
      • Continue KKR calculation from KKR parent calculation
      • Special run modes: host GF writeout (for KKRimp)
      • Special run modes: bandstructure
      • Special run modes: Jij extraction
    • KKR impurity calculation
      • Create impurity potential
      • Create and submit initial KKRimp calculation
      • Restart KKRimp calculation from KKRimp parent
      • Impurity DOS
    • KKR calculation importer
    • Example scripts
      • Full example Voronoi-KKR-KKRimp
      • KKRimp DOS (starting from converged parent KKRimp calculation)
      • KKR bandstructure
  • Workflows
    • Density of states
      • Example Usage
    • Bandstructure
      • Access To Data:
    • Generate KKR start potential
      • Example Usage
    • KKR scf cycle
      • Example Usage
    • KKR flex (GF calculation)
      • Example Usage
    • KKR impurity self consistency
      • Example Usage
    • KKR impurity workflow
      • Example Usage
    • KKR impurity density of states
      • Example Usage
    • Equation of states
    • Check KKR parameter convergence
    • Find magnetic ground state
  • Workfunctions
    • update_params_wf
    • neworder_potential_wf
    • prepare_VCA_structure_wf
    • prepare_2Dcalc_wf
  • Tools
    • Plotting tools
      • Examples

Modules provided with aiida-kkr (API reference)

• Modules provided with aiida-kkr (API reference)
  • Calculations
    • Voronoi
    • KKRcode
    • KKRcode - calculation importer
    • KKRimp
  • Workflows
    • Generate KKR start potential
    • KKR scf cycle
    • Density of states
    • Bandstructure
    • Equation of states
    • Find Green Function writeout for KKRimp
    • KKRimp self-consistency
    • KKRimp complete calculation
  • Calculation parsers
    • Voronoi Parser
    • KKRcode Parser
    • KKRcode - calculation importer Parser
    • KKRimp Parser
    • Voronoi Parser
  • Tools
    • Common (work)functions that need aiida
    • KKRimp tools
    • Plotting tools

Indices and tables

• Index
• Module Index
• Search Page