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

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.pygpaw-python
Estimated Run Time 2 minutes
Contributor Marcin Dulak