Atompaw installations at NSC


Directory list:

VersionDescription
4.0.0.2 Atompaw 4.0.0.2 (2013-09-15)

Level of support

Tier 2 NSC has only limited experience with this software, but we will try to help as much as possible. We have ran some tests, for example, if the program comes with a test suite, but they may be far from exhaustive. We will try to install and test new versions, as soon as we can.

Please see the page describing our software support categories for more information.
You can also contact support@nsc.liu.se for further information.

Atompaw is a program for generating PAW set-ups or “potentials” for a number of ab initio programs (PWPAW, Abinit, Quantum Espresso, but not VASP, as far as I know). The more recent versions of Atompaw has support for LibXC, which means that you can generate PAWs for many different exchange-correlation potentials.

Marc Torrent has written a user manual.

How to run

There is no module, so it launch directly, e.g.:

/software/apps/atompaw/4.0.0.2/build01/bin/atompaw < inputfile

Or put the directory /software/apps/atompaw/4.0.0.2/build01/bin in your PATH.

export PATH=/software/apps/atompaw/4.0.0.2/build01/bin:$PATH