National Supercomputer Centre at Linköping University

Aflow and Aconvasp

Occasionally, I get enquiries about various kinds of scripts for pre- and post-processing of VASP calculations. A comprehensive set of scripts covering the most common tasks is available within the Aflow high-throughput framework for VASP, developed by the Curtarolo group at Duke University.

To use Aflow on Triolith, just load the “vasptools/0.2” module; it will put the aconvasp binary and other scripts such as “vasp2cif” and “vaspcheck” into your PATH.

module load vasptools/0.2

Here are some examples of what can you do with Aflow:

  • aconvasp --cart: convert POSCAR from direct to Cartesian coordinates
  • aconvasp --data: show basic structure data such as volume, alpha, beta gamma, etc.
  • aconvasp --volume 170.0: Change the volume of the cell to 170 A3 .
  • aconvasp --clat 5.0 5.0 7.0 90.0 90.0 120.0: convert (a,b,c,alpha,beta,gamma) to Cartesian basis vectors which can be copy-pasted into POSCAR.
  • aconvasp --chgdiff CHGCAR.1 CHGCAR.2: subtract charge densities in CHGCAR files. (But it seems to be broken when I test it.)
  • aconvasp --supercell 2 2 2: make supercell out of an existing POSCAR.
  • aconvasp --swap 0 1: swap coordinates of atomic species 0 and 1 in the POSCAR file.
  • aconvasp --spacegroup: spacegroup and symmetry detection.
  • aconvasp --cif: generate a CIF file from POSCAR.
  • aconvasp --xyz: generate an xyz file from POSCAR.

You can find more information in the full documentation. If you use aconvasp or aflow, don’t forget to 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).