VASP (Vienna Ab initio Simulation Package)¶

VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.

To use VASP you need to be a member of the vasp group, contact the HPC staff to get access. Vasp is a commercial software that requires a license for all who wants to run on Stallo, to get access you would need to prove that the group you are a member of holds a valid licence.

You load the application by typing:

$ module load vasp

This command will give you the default version, which is currently 5.3.2

For more information on available versions, type:

$ module avail vasp

For more information, see: http://www.vasp.at