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• 20:07, 20 October 2022 James talk contribs created page GPAW (Created page with "Complete GPAW documentation can be found at https://wiki.fysik.dtu.dk/gpaw/documentation/manual.html GPAW is currently available on Penzias HPC system. Two examples of running GPAW computation on Penzias are provided below. '''1. Single-core job.''' -- Copy single-core example to your current directory with <pre> cp /share/apps/gpaw/default/test/gpaw_serial_example.py ./ </pre> -- Prepare the job script: <pre> #!/bin/bash #SBATCH --partition production #SBATCH --jo...")