What is GPAW?

Python package for electronic structure calculations based on the projector-augmented wave (PAW) approximation (P. E. Blöchl, Phys. Rev. B 50, 17953 (1994)).

Based on: the atomic simulation environment (ASE), NumPy and SciPy.

The wave functions can be described with:

• Plane-waves (pw)

• Real-space uniform grids, multi-grid methods and finite-difference approximation (fd)

• Atom-centered basis-functions (lcao)

See also

• ASE:

  • Getting started

• GPAW:

  • Manual

  • Exercises

  • Tutorials