Overview

The Vienna Ab initio Simulation Package (VASP), is a package for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method and a plane wave basis set.

• VASP Homepage: Access to VASP News, Wiki, Support Forum and Portal

  • VASP Wiki: Menu

  • Please consult the VASP FAQ for more details regards licensing.

    • For Example: To whom are VASP licenses given?

      • VASP licenses are given to well-defined research groups only. They are not department-or institution-wide, also they are not personal licenses. All members of a VASP-group have to work in the same organizational unit (Department, Institute) at the same location.

      • VASP-licenses are not transferable from one research institution to another one. Any transfer of a license to another group at the same research institution has to be approved by the VASP Software GmbH explicitly.

Using

• NOTE: VASP is NOT publicly available to users across the clusters. Instead, there are local installations per project with each project having its own license agreement. If ARCC comes across users abusing the licensing agreement we will have to act on it.

• Beartooth: We can provide build steps and configuration files for versions 5.4.4 and 6.3.2 on request.

Multicore

Note: Although ARCC can assist in the functional setup and running of VASP on the cluster, we do leave the science up to the researchers.

With this in mind, there are a number of pages on the VASP Wiki that make suggestions on how best to configure simulation inputs with respect to nodes/cores, as well as memory considerations.

• VASP Wiki:

  • NCORE: determines the number of compute cores that work on an individual orbital. Default: NCORE = 1 

  • NPAR determines the number of bands that are treated in parallel. Default: NPAR = number of cores 

  • Performance issues, try NCORE, KPAR, ALGO, LREAL

  • Not enough memory

  • Memory requirements

  • These are just a few, please look through the VASP Wiki for others. If you find further details, please pass them onto us and we can add them to this page.

  • ISTART: Related to starting a job and determines whether or not to read the WAVECAR file.

• Others:

  • Yale: CRC: VASP

  • NSC: Selecting the Right Number of Cores for a VASP Calculation