VASP

The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

Note

This page is autogenerated. For usage guidance, see the VASP guide.

After connecting to Stanage (see Establishing a SSH connection), start an interactive session:

salloc

A version of VASP can then be made available with one of the following:

module load VASP/6.4.2-intel-2022b
module load VASP/5.4.4-intel-2022b
module load VASP/5.4.4-intel-2022b-vaspsol-vtst
module load VASP/5.4.4-intel-2022b-vtst

Notes

VASP was installed using Easybuild, build details can be found in $EBROOTVASP/easybuild with a given module loaded.

Direct dependencies for latest version of VASP