aiida-kkr
0.1
  • User’s guide
    • Calculations
    • Workflows
  • Modules provided with aiida-kkr (API reference)
aiida-kkr
  • Docs »
  • 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
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