A collection of useful VASP scripts


Level of support

Tier 2 NSC has only limited experience with this software, but we will try to help as much as possible. We have ran some tests, for example, if the program comes with a test suite, but they may be far from exhaustive. We will try to install and test new versions, as soon as we can.

Please see the page describing our software support categories for more information.
You can also contact support@nsc.liu.se for further information.

These scripts are generally maintained by Peter Larsson (pla@nsc.liu.se).

Brief description of the tools:

  • vaspcheck: checks VASP input files for common errors
  • grad2: prints a summary of VASP relaxation runs, condensed info from OUTCAR/OSZICAR
  • vasp2cif: converts POSCAR/CONTCAR to CIF-compatible files for visualization
  • save: use this to restart a VASP relaxation, it copies CONTCAR to POSCAR and saves intermediate files.
  • supersize: makes supercells from POSCAR/CONTCAR files
  • aflow/aconvasp: a high-throughput framework for VASP with associated utilities.

Some of the scripts are further documented on Peter Larsson’s web page:

http://www.nsc.liu.se/~pla/vasptools/

Aflow and Aconvasp are documented here:

http://materials.duke.edu/aflow.html

If you use Aflow/aconvasp, you should cite their paper:

S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, AFLOW: an automatic framework for high-throughput materials discovery, Comp. Mat. Sci. 58, 218-226 (2012).

A note about the version numbers: I bump the version number (0.1,0.2,…) each time I install a new version of any of the scripts included. In general, you want to use the latest versions, which you get either by loading the vasptools module or putting /software/apps/vasptools/default/ in your PATH.