GPAW

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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.

Availability

Version 0.10. Freely available to all users. Modules:

gpaw-0.10-py27-gcc
gpaw-0.10-py27-gcc-serial
gpaw-0.10-py27-intel

Licence

GPL v3

Use

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

Documentation is available in manual pages or on https://wiki.fysik.dtu.dk/gpaw/documentation/documentation.html..

Program manager

meta@cesnet.cz

Homepage

https://wiki.fysik.dtu.dk/gpaw/index.html