GPAW

Software name: 
GPAW
Policy 

GPAW is freely available to users at HPC2N. See here for how to include acknowledgement of the use of this program into scientific papers.

General 

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.

Description 

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)
Availability 

On HPC2N we have GPAW available as a module on Kebnekaise.

Usage at HPC2N 

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.

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 the official website.

Tags: 
resources
software
gpaw
Updated: 2024-04-17, 14:47