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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.

VASP is licensed software and its use is limited to those users who have been approved by the licensees. Please coordinate with a license holder to get their approval and open a support request cc'ing them. If you need assistance in identifying a license holder, please open a support request.

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

Additional Information

Research computing does not have a license for VASP for HiPerGator users. The individual research groups acquire a license from the developers (see 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. If you need assistance in installing VASP please submit a support ticket addressed to Ajith Perera

Job Script Examples

See the Vasp_Job_Scripts page for vasp Job script examples.