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AiiDA-VASP

  • Getting started
  • Tutorials
  • How-to guides
  • Concepts
  • Command Line Interface (CLI)
    • API Reference
    • Development
    • Changelog
  • GitHub
  • Getting started
  • Tutorials
  • How-to guides
  • Concepts
  • Command Line Interface (CLI)
  • API Reference
  • Development
  • Changelog
  • GitHub

Section Navigation

  • How to work with other codes
  • How to analyze results
  • How to setup calculations
  • How to import and use pseudopotentials
  • How to customize protocols
  • How-to guides

How-to guides#

This section contains a set of how-to guides for various topics related to AiiDA-VASP.

  • How to work with other codes
    • How to work with Atomic Simulation Environment (ASE)
    • How to work with Pymatgen
    • How to work with sumo
  • How to analyze results
    • How to check the status of a calculation/workflow?
    • How to obtain forces and stress of each ionic step
  • How to setup calculations
    • How to know what inputs are allowed for a calculation/workchain
    • How to setup inputs of a calculation or a workflow
    • How to fix the atoms during relaxation
    • How set initial magnetization for magnetic calculations
    • How configure LDA+U calculations
  • How to import and use pseudopotentials
    • How to import a set of POTCAR files
    • Uploading a set of potentials incrementally
    • 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
  • How to customize protocols

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Band structure and density of states

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How to work with other codes

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