GPAW Example
GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). The wave functions can be described with plane-waves, real-space uniform grids, multigrid methods and the finite-difference approximation, atom-centered basis-functions.
Given below is an example of GPAW simulation on Rescale using MPI parallelization.
Post processing visualization of results
Import Job Setup Get Job Results
| Simulation Code | GPAW 0.10.0 or newer (1.1.0 in linked example) |
| Analysis Type | Solid-state physics |
| Description | GPAW example using MPI: equation of state of FCC silver |
| Suggested Hardware | Onyx / 2 cores |
| Command | mpirun -np 1 gpaw-python eos1-gpaw.py → gpaw-python eos2-gpaw.py |
| Estimated Run Time | 2 minutes |
| Contributor | Marcin Dulak |