VASP

Warning

The ARCHER2 Service is not yet available. This documentation is in development.

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.

VASP computes an approximate solution to the many-body Schrödinger equation, either within density functional theory (DFT), solving the Kohn-Sham equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. Hybrid functionals that mix the Hartree-Fock approach with density functional theory are implemented as well. Furthermore, Green’s functions methods (GW quasiparticles, and ACFDT-RPA) and many-body perturbation theory (2nd-order Møller-Plesset) are available in VASP.

In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane wave basis sets. The interactions between the electrons and ions are described using norm-conserving or ultrasoft pseudopotentials, or the projector-augmented-wave method.

To determine the electronic groundstate, VASP makes use of efficient iterative matrix diagonalisation techniques, like the residual minimisation method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled to highly efficient Broyden and Pulay density mixing schemes to speed up the self-consistency cycle.

Using VASP on ARCHER2

VASP is only available to users who have a valid VASP licence.

If you have a VASP licence and wish to have access to VASP on ARCHER2 (you may need to speak to your supervisor or line manager to obtain the appropriate license details).

Warning

Include details of how to apply for access via te SAFE

Running parallel VASP jobs

To access VASP you should load the vasp module in your job submission scripts:

module add vasp

Once loaded, the executables are called:

  • vasp_std - Multiple k-point version
  • vasp_gam - GAMMA-point only version
  • vasp_ncl - Non-collinear version

You can access the LDA and PBE pseudopotentials for VASP on ARCHER2 at:

/vasp4/location/pot

The following script will run a VASP job using 4 nodes (128x4 cores).

Warning

The following script is a draft and requires verification.

#!/bin/bash

# Request 4 nodes (512 MPI tasks at 128 tasks per node) for 20 minutes.
# Remember to replace [budget code] below with your account code,
# e.g., '--account=t01-victoria'

#SBATCH --job-name=VASP_test
#SBATCH --nodes=4
#SBATCH --ntasks=512
#SBATCH --tasks-per-node=128
#SBATCH --cpus-per-task=1
#SBATCH --time=00:20:00

#SBATCH --account=[budget code]


# Load the relevant VASP module
# and run the appropriate VASP executable (here 'vasp_std')

module load vasp/5.4.3.2.1
srun ... vasp_std

Hints and tips