Difference between revisions of "Vasp"
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The individual research groups acquire a license from the developers (see https://www.vasp.at/ for details). The HPG staff provides support for installing and assuring the optimal performance on HPG platforms. Also, limited support for its use is available (please submit a support ticket addressed to Ajith Perera). | The individual research groups acquire a license from the developers (see https://www.vasp.at/ for details). The HPG staff provides support for installing and assuring the optimal performance on HPG platforms. Also, limited support for its use is available (please submit a support ticket addressed to Ajith Perera). | ||
Revision as of 19:26, 29 November 2023
Description
The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modeling, 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 ground state, VASP makes use of efficient iterative matrix diagonalization techniques, like the residual minimization method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled with highly efficient Broyden and Pulay density mixing schemes to speed up the self-consistency cycle.
Environment Modules
Run module spider vasp to find out what environment modules are available for this application.
System Variables
- HPC_VASP_DIR - installation directory
- HPC_VASP_BIN - executable program directory
- HPC_VASP_LIB - library directory
Job Script Examples
See the Vasp_Job_Scripts page for vasp Job script examples.