Concepts

Here we introduce the basic concepts of aiida-vasp.

• Calculations
• Parameters
  • Direct to VASP calculations
  • Using VaspWorkChain
  • Using VaspBuilderUpdater
  • Other workchains
  • Allowing custom VASP tags
• Parsing
  • Error checking
  • Configuring the output nodes
• Potentials
  • Why do I need to import POTCAR files?
  • How to import a set of POTCAR files?
  • Uploading a set of potentials
  • How to check what potential families are present in the database?
  • How to access uploaded potentials and search?
  • How to pass potentials to a VASP calculation?
• Workflows