(vasp)=

# Vienna Ab initio Simulation Package (VASP)

## Introduction

The  Vienna Ab initio Simulation Package [(VASP)](https://www.vasp.at/) is licensed, proprietry software for atomic scale materials modelling from first principles.

## Versions
On GPU nodes, ARC provides installations of VASP built with GPU capability. Here are the modules we currently provide:
```
VASP/5.4.4-CUDA-12.6.0
VASP/6.4.2-OpenMPI-5.0.3-NVHPC-24.9-CUDA-12.6.0
VASP/6.5.1-OpenMPI-5.0.3-NVHPC-24.9-CUDA-12.6.0
```

On CPU-only nodes, ARC provides installations build with architecture specific optimizations:
```
VASP/5.4.4-intel2023a
VASP/6.4.2-intel2023a
VASP/6.5.1-intel2023a
```

## Availability

VASP licenses are issued to research groups. They are not available institution-wide or department-wide. Those who have been named on a license should have the ability to log in to the VASP portal.

https://www.vasp.at/faqs/

To use VASP, you must be part of a research group which has a VASP license. ARC provides centrally installed versions of VASP which are compiled with optimizations for each ARC cluster and node type. To use those installations, you must be a member of the `arc.vasp` group.

If you have a valid license to use VASP, but get this warning when attempting to load an ARC-provided VASP module:
```
$ module load VASP
Warning: Your user does not belong to the 'arc.vasp' group.
VASP requires your user/research group to have a valid license.
Submit a ticket via https://arc.vt.edu/help to get access to the `arc.vasp` group.
```
then please [submit a help request](https://arc.vt.edu/help) to ARC to let us know that you need access.

Access to the VASP executables installed by ARC is restricted to members of the `arc.vasp` group.

## Access to Potentials

ARC provides access to several versions of VASP's `potpaw` package of potentials. They can be found on the clusters at `/common/data/VASP/`.