GPAW
Description
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.
License
Use
Upcoming modulesystem change alert!
Due to large number of applications and their versions it is not practical to keep them explicitly listed at our wiki pages. Therefore an upgrade of modulefiles is underway. A feature of this upgrade will be the existence of default module for every application. This default choice does not need version number and it will load some (usually latest) version.
You can test the new version now by adding a line
source /cvmfs/software.metacentrum.cz/modulefiles/5.1.0/loadmodules
to your script before loading a module. Then, you can list all versions of gpaw and load default version of gpaw as
module avail gpaw/ # list available modules module load gpaw # load (default) module
If you wish to keep up to the current system, it is still possible. Simply list all modules by
module avail gpaw
and choose explicit version you want to use.
Notice: This application supports parallel computing (MPI, OpenMP) which can have weird consequences. For more details about parallel computing visit the page Parallelization.
Documentation
Documentation is available in manual pages or on https://wiki.fysik.dtu.dk/gpaw/documentation/documentation.html..