GPAW

GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods or atom-centered basis-functions.

Policy

GPAW is freely available to users at HPC2N.

Citations

If you find GPAW useful in your research please cite it in scientific pages as described on their page.

Overview

GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). The wave functions can be described with:

  • Plane-waves (pw)
  • Real-space uniform grids, multigrid methods and the finite-difference approximation (fd)
  • Atom-centered basis-functions (lcao)

More info on the GPAW homepage.

Usage at HPC2N

On HPC2N we have GPAW available as a module.

Loading

To use the GPAW module, add it to your environment. You can find versions with 

module spider GPAW

and you can then find how to load a specific version (including prerequisites), with 

module spider GPAW/<VERSION>

Running / batch scripts

Use it like this in your submit file:

srun gpaw-python <your-gpaw-python-code>

Additional info

More information can be found on