GPAW is an efficient program package for electronic structure calculations. It is based on the density-functional theory (DFT) implemented within the projector augmented wave (PAW), and it can utilize various basis sets (uniform real-space grids, plane waves, localized atomic orbital basis).

Some features of the software:

  • total energy calculations
  • structural optimizations
  • different boundary conditions (finite, wire, slab, bulk)
  • efficient parallelization
  • excited state properties within time-dependent density-functional theory


  • Puhti: 1.4.0, 1.5.2
  • Check all available versions (and default version) with module avail gpaw

PAW Setups

All installations use version 0.9.20000 of GPAW's PAW Setups.


GPAW is free software available under GPL, version 3+


Initialize default version:

$ module load gpaw

A specific version can be initialized with module load gpaw/version, e.g. module load gpaw/1.4.0

Example parallel batch script for Puhti

#!/bin/bash -l
#SBATCH --time=00:30:00
#SBATCH --partition=large
#SBATCH --ntasks-per-node=40
#SBATCH --nodes=2
#SBATCH --mem-per-cpu=2GB
#SBATCH --account=<project>
#SBATCH --mail-type=END
##SBATCH  # edit the email and uncomment to get mail

# this script runs a 80 core (2 full nodes) gpaw job, requesting
# 30 minutes time and 2 GB of memory for each core

module load gpaw

srun gpaw-python

More information