GPAW
  • Features and algorithms
  • Installation
  • Documentation
  • Tutorials and exercises
    • Basics and structure optimization
      • Getting started with GPAW
      • Basics of GPAW calculations
      • Bulk aluminum
      • Setting up an aluminium surface
      • Structure optimization
      • Finding lattice constants
      • Plane wave mode and Stress tensor
    • Energetics
    • Electronic structure
    • Electrostatics and -dynamics
    • Magnetic properties
    • Molecular dynamics
    • Optical response
    • Vibrational properties
    • Wave functions and charge transfer
    • Local Orbitals
    • Frequently asked exercise questions
  • Atomic PAW Setups
  • Release notes
  • Contact
  • Frequently Asked Questions
  • Development
  • Summer schools
  • Workshops
  • Bugs!
GPAW
index | modules | gitlab | page source

Basics and structure optimizationΒΆ

  • Getting started with GPAW
  • Basics of GPAW calculations
  • Bulk aluminum
  • Setting up an aluminium surface
  • Structure optimization
  • Finding lattice constants
  • Plane wave mode and Stress tensor
Previous Next

© Copyright 2023, GPAW developers. Last updated on Thu, 23 Mar 2023 12:24:48.

Built with Sphinx using a theme provided by Read the Docs.