atompaw

Summary

Source: https://github.com/atompaw/atompaw

License:GPL v3

Path: /software/atompaw/

Documentation: http://users.wfu.edu/natalie/papers/pwpaw/man.html

Build script: /software/atompaw/00BUILD

ATOMPAW generates projector and basis functions which are needed for performing electronic structure calculations (Density-Functional Theory) based on the Projector Augmented-Wave (PAW) method.

Using atompaw

To initialize the environment use the module command or invoke directly from path:

module load maxwell
module avail atompaw
#  ------ /software/etc/modulefiles -----
#  atompaw/4.2.0.2

module load atompaw

which atompaw
#  /software/atompaw/4.2.0.2/bin/atompaw

For build instructions see /software/atompaw/00BUILD.