# Replace below with your project code (e.g. # job options (name, compute nodes, job time) The following script will run a VASP job using 4 nodes (144 cores). You can access the LDA and PBE pseudopotentials for VASP on Cirrus at: /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/pot To access VASP you should load the vasp module in your job submission scripts: module add vaspĪll 5.4.* executables include the additional MD algorithms accessed via the MDALGO keyword. VASP can exploit multiple nodes on Cirrus and will generally be run in How to request access to package groups.

If you have a VASP 5 or VASP 6 licence and wish to have access to VASP on Cirrus Seperate packages on Cirrus and requests for access need to be made separately for the VASP is only available to users who have a valid VASP licence. These are coupled to highly efficient Broyden and Pulay density mixing schemes to speed up the self-consistency cycle. 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. The interactions between the electrons and ions are described using norm-conserving or ultrasoft pseudopotentials, or the projector-augmented-wave method. In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane wave basis sets. Furthermore, Green's functions methods (GW quasiparticles, and ACFDT-RPA) and many-body perturbation theory (2nd-order Møller-Plesset) are available in VASP. Hybrid functionals that mix the Hartree-Fock approach with density functional theory are implemented as well. 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. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g.

Vasp software