Documentation

If you want to know how to use the GPAW code, we recommend looking at the Tutorials and consulting the Manual pages.

If you are just looking for an introduction to the theory of PAW, you should have a look at the page Introduction to PAW, read this pdf file on PAW theory, or maybe read some of the original Articles on the PAW formalism.

If you want some general information on the numerical techniques utilized by the GPAW code, you should read the page Features and algorithms.

Developers should consult the Development pages.

• Manual
  • Doing a PAW calculation
  • Parameters
  • Parallel calculations
  • Total Energies
  • Restarting a calculation
  • Customizing behaviour through observers
  • Command-line options
• Command-line tools
  • Finding all or some unocupied states
• Advanced topics
  • LCAO Mode
  • Parallel runs
  • Convergence Issues
  • Restart files
  • The residual minimization method
  • Orthogonalizing the wave functions
  • External potential
  • XC Functionals
  • Exact exchange
  • RPA correlation energy
  • Advanced Poisson solvers
  • Keldysh Green functions
  • Time-dependent density-functional theory (TDDFT)
  • Classical electrodynamics
  • Bethe-Salpeter Equation - Theory
  • Quasi-particle spectrum in the GW approximation: theory
  • Delta Self-Consistent Field
  • Density Of States
  • X-Ray Absorption Spectroscopy (XAS)
  • Density Mixing
  • SCF Convergence Evaluation
  • Command line interface
  • Note on electrostatic potential
  • Eigenvalues of core states
  • Grids
  • Setup generation
• Literature
  • Links to guides and manual pages
  • Reports, presentations, and theses using gpaw
  • Articles on the PAW formalism
  • Citations of the GPAW method papers
• Introduction to PAW
  • A simple example
  • Approximations
  • More information on PAW
  • Script
• Utilities

If you can not find what you are looking for in any of the above, please consult the Mail List.