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How-To Guides

Concise recipes for common tasks. Each guide assumes you have a working AiiDA profile and a configured pw.x code.

  • Build the Workflow Inputs

    Use get_builder_from_protocol and customise options for your specific calculation: scheduler resources, k-point density, pseudopotentials, and more.

    Builder guide

  • Magnetic Calculations

    Provide magnetic moments, enable spin-polarised DFT, and retrieve hyperfine and dipolar fields.

    Magnetic guide

  • DFT+U / Hubbard

    Apply DFT+U corrections with HubbardStructureData or via the automatic element-lookup heuristics.

    Hubbard guide

  • Pre-Relaxation Strategies

    Speed up large calculations using Gamma-point or MLIP pre-relaxation to reduce the number of sites sent to the full DFT relaxation.

    Pre-relaxation guide

  • Analyse and Export Results

    Convert workflow outputs to pandas DataFrames, inspect per-site distortions, and generate input files for µSR analysis codes.

    Analysis guide