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 Plane waves, real-space uniform grids, multi-grid methods and the finite-difference approximation, or atom-centered basis functions can be used for the description of wave functions. The code relies on the Atomic Simulation Environment (ASE).

GPAW documentation an and other material can be found on the GPAW website.

The GPAW projected is released under GNU GPLv3.

Prerequisites

Job Script Examples

#!/bin/bash
#SBATCH -t 12:00:00
#SBATCH -p standard96
#SBATCH -N 2
#SBATCH --tasks-per-node 96

module load anaconda3/2019.10
module load ase/3.19.1
module load impi/2019.9
module load gpaw/20.1.0

export SLURM_CPU_BIND=none

mpirun gpaw python myscript.py

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