Skip to content

How-to guides

Focused, task-oriented recipes for common scenarios.

  • Use the protocol builder

    Configure IsolatedImpurityWorkChain with get_builder_from_protocol and understand each available parameter.

    Builder guide

  • Hubbard DFT+U

    Run the convergence workflow with Hubbard U corrections on correlated-electron systems.

    Hubbard guide

  • Pre-relax the unit cell

    Optionally relax the defect-free unit cell before starting the supercell convergence loop.

    Pre-relaxation guide

  • Analyse results

    Extract and interpret the converged supercell and transformation matrix from completed runs.

    Results guide