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The main documentation is available via module help chem/vasp on the cluster. Most software modules for applications provide working example batch scripts.

Description Content
module load chem/vasp
License Commercial VASP license. See text.
Citing See VASP license and documentation
Links Homepage | Documentation
Graphical Interface No (only via 3rd party tools like VMD)

1 Description

The Vienna Ab initio Simulation Package (VASP) is an atomic scale materials modelling program for e.g. electronic structure calculations and quantum-mechanical molecular dynamics. Although the focus is on simulation of periodic structures like solids and surfaces, molecular structures can be simulated as well by the so-called supercell approach. VASP is a plane wave code using PAW (projector augmented wave) pseudopotentials. Exchange and correlation effects are described based on DFT (density functional theory) as well as Hartree-Fock and post Hartree-Fock methods.

Some features of VASP:

  • Functionals: LDA, GGAs, metaGGAs, Hartree-Fock, Hartree-Fock/DFT hybrids
  • Dynamics: Born-Oppenheimer molecular dynamics
  • Relaxation: Conjugate gradient, quasi-Newton or damped molecular dynamics
  • Transition state search: Nudged elastic band methods, climbing dimer method
  • Linear response to electric fields: Static dielectric properties, Born effective charge tensors, piezoelectric tensors
  • Green's function methods: GW quasiparticles
  • Magnetism: Collinear and non-collinear, spin-orbit coupling
  • Linear response to ionic displacements: Phonons, elastic constants, internal strain tensors

For more information on VASP please visit What is VASP?.

2 License and Citing

VASP is available only for groups with a valid group license. Furthermore every scientist has to be registered with his group VASP license at the VASP group in Vienna before we can grant access to the VASP binaries or pseudopotentials.

In future publications of work performed using VASP, the use of the software shall be properly acknowledged, e.g. in the form:

The calculations have been performed using the ab-initio total-energy and molecular-dynamics program VASP (Vienna ab-initio simulation program) developed at the Institut für Materialphysik of the Universität Wien [1,2].
[1] G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
If the PAW-version is used, an additional reference shell be made to:
[2] G. Kresse and D. Joubert, Phys. Rev. 59, 1758 (1999).

If special features or method implemented in VASP are used, reference should be made to the relevant publications as listed on the VASP home-page (see also the Bibliography of the VASP manual).

3 Usage

3.1 Parallel computing and disk usage

Depending on the resources requested from the queueing system, the vasp script automatically detects whether to run the serial or the MPI-parallel version.

If running on multiple nodes, the job must run within a common job directory visible on all nodes. So in case of multi-node jobs, using /tmp/$USER is no option.

To lower the disk I/O demands of the VASP jobs one should add the options


to the INCAR file. For further hints on how to optimize your VASP see the VASP online manual and VASP wiki as well as the module help of VASP:

$ module help chem/vasp