GPAW

This software is under support tier 2!

Software description

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.

Homepage: wiki.fysik.dtu.dk/gpaw/

NSC documentation

Please make sure to read our documentation: GPAW

24.1.0-vdwxc-hpc1-gcc-2022a-eb

This is the currently recommended module!

Load with:

[user@system ~]$ module load GPAW/24.1.0-vdwxc-hpc1-gcc-2022a-eb

24.1.0-hpc1-intel-2023a-eb

Load with:

[user@system ~]$ module load GPAW/24.1.0-hpc1-intel-2023a-eb