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
  • 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