GPAW
  • Features and algorithms
  • Installation
  • Documentation
  • Tutorials and exercises
    • Basics
      • Getting started with GPAW
      • Basics of GPAW calculations
      • Bulk aluminum
      • Setting up an aluminium surface
      • Calculation of atomization energies
    • Structure optimization
    • Energetics
    • Electronic structure
    • Electrostatics and -dynamics
    • Magnetic properties
    • Molecular dynamics
    • Optical response
    • Vibrational properties
    • Wave functions and charge transfer
    • Local Orbitals
    • Tutorial for ESS workshop 2025 - Magnetism and exchange constants
    • Frequently asked exercise questions
  • Atomic PAW Setups
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GPAW
index | modules | gitlab | page source

Basics

  • Getting started with GPAW
  • Basics of GPAW calculations
  • Bulk aluminum
  • Setting up an aluminium surface
  • Calculation of atomization energies
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