GPAW (Grid-based projector-augmented wave method) is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods or atom-centered basis-functions. Read more about its features and the algorithms used.
Version 0.10. Freely available to all users. Modules:
gpaw-1.4.0-py34 gpaw-0.10-py27-gcc gpaw-0.10-py27-gcc-serial gpaw-0.10-py27-intel
You can load the module via the command
module add gpaw-0.10-py27-gcc
This makes available the path to the program binaries, libraries and manual pages.
Notice: This application supports parallel computing (MPI, OpenMP) which can have weird consequences. For more details about parallel computing visit the page How to compute/Parallelization.
Documentation is available in manual pages or on https://wiki.fysik.dtu.dk/gpaw/documentation/documentation.html..