Description
a density functional theory Python code based on the projector-augmented wave method.
GPAW is 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 other material can be found on the GPAW website.
Job Script Examples
For Intel Cascade Lake compute nodes - simple case of a GPAW job with 192 MPI tasks distributed over 2 nodes running 96 tasks each (Berlin only)
#!/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