GPAW

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

Available

  • 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.

License

GPAW is free software available under GPL, version 3+

Usage

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 --mail-user=your.email@your.domain  # 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 input.py

More information