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
|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|
|Estimated Run Time||2 minutes|