User’s guide

• Getting started
  • Installation
  • Generate CASTEP help information
  • Test the plugin
  • Using the plugin
  • Generated input files
• Your first calculation
  • Step-by-step example - Silicon
    • Loading classes
    • The first step
    • Setup CASTEP parameters
    • Setup structure and k-points
    • Setup pseudo potentials
    • Setting the resources
    • Submission
  • Monitoring
  • Accessing Results
  • Further Reading
• Getting results
  • Parsing output
  • Restarting a calculation
• Additional settings
  • Getting help about calculations
• Tips and tricks
  • Creating restarts of calculations
  • Creating pseudopotential families
  • Update parameter of a calculation
  • Get a summary of the inputs and compare them
  • Convention of kpoints
  • Reading occupantions
• Workflows
  • CastepBaseWorkChain
  • CastepRelaxWorkChain
  • CastepAlterRelaxWorkChain