GPAW is freely available to users at HPC2N. See here for how to include acknowledgement of the use of this program into scientific papers.
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. Read more about its features and the algorithms used.
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:
On HPC2N we have GPAW available as a module on Kebnekaise.
To use GPAW add it to your environment. Use this command to see which versions are available and how to load the module and its needed prerequisites:
module spider gpaw
Loading the module sets all needed environment variables as well as the path.
NOTE that for intel based builds of GPAW you need to load both the icc and ifort modules.
Use it like this in your submit file:
srun gpaw-python <your-gpaw-python-code>
More information can be found on the official website.