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/broeder-j/aiida-kkr

If you use this plugin for your research, please cite the following work:

Author Name1, Author Name2, Paper title, Jornal Name XXX, YYYY (Year).

If you use AiiDA for your research, please cite the following work:

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.

User’s guide

• User’s guide
  • Calculations
    • Voronoi starting potential generator
      • Create an aiida structure
      • Create KKR parameter set
      • Get Voronoi code
      • Create calculation
      • Submit calculation and retrieve results
    • KKR calculation for bulk and interfaces
      • Update KKR parameter set
      • Get code and reate calculation
      • Submit calculation and retrieve results
    • KKR calculation importer
      • Get remote code and set remote working directory
      • Set file names
      • Submit KKR importer calculation and retrieve results
    • KKR impurity calculation
      • Create impurity cluster
      • Writeout host Green function with KKRcode
      • Create impurity starting potential
      • Set input parameter for KKRimp
      • Submit impurity calculation and retrieve results
  • Workflows
    • What we want to achieve
      • Step 1
      • Step 2
    • The final result

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
    • Equation of states
    • Check KKR parameter convergence
    • Find magnetic ground state
  • Calculation parsers
    • Voronoi Parser
    • KKRcode Parser
    • KKRcode - calculation importer Parser
    • KKRimp Parser
    • Voronoi Parser
  • Tools
    • Common functions that do not need aiida
    • Common (work)functions that need aiida
    • KKR parameters class
    • KKR parser functions
    • Voronoi parser functions

Indices and tables

• Index
• Module Index
• Search Page