-
Notifications
You must be signed in to change notification settings - Fork 8
vasp
Table of Contents
- Homepage: http://www.vasp.at/
-
Versions available:
- 5.3.5-ictce-5.4.0
- 5.3.5-iomkl-4.6.13
- Licensing: not free
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, Greens 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.
VASP 4.6, 5.2 and 5.3 are available to certain researchers at the University of Auckland and elsewhere, under the terms of restrictive licences. You should arrange access through your institutional contact person. For example, any University of Auckland staff or students who wish to use VASP should contact Dr Tilo Soehnel.
Your access may be version specific. If you are in doubt about which versions are available to you, check with your institutional contact. If you believe that you should have access to a particular version of VASP on the cluster but cannot get to it, please contact eResearch support personnel.
There are no Slurm job files provided yet. Please contact eresearch@nesi.org.nz.