vasptools

“Peter’s collection of small, but useful, VASP scripts.” A set of scripts created by Peter Larsson.

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.

Installations on NSC systems

Tetralith and Sigma

vasptools is not presently available on Tetralith and Sigma. For more information about available software, please see the Tetralith and Sigma Software list.

Documentation

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/sse/manual/vasptools/default/ in your PATH.

Note that vasp2cif will not preserve symmetries from VASP - the output CIF is always in P1 symmetry. If you have the FINDSYM program by Harold Stokes et al. installed, vasp2cif will attempt to use that to find any symmetries. It is available on NSC by the module

module add isotropy/9.0 vasptools/0.3

to use it, cite: “ISOTROPY Software Suite, iso.byu.edu.”