The AFLOW standard for high-throughput materials science calculations

Published

Journal Article

© 2015 Elsevier B.V. Abstract The Automatic-Flow (AFLOW) standard for the high-throughput construction of materials science electronic structure databases is described. Electronic structure calculations of solid state materials depend on a large number of parameters which must be understood by researchers, and must be reported by originators to ensure reproducibility and enable collaborative database expansion. We therefore describe standard parameter values for k-point grid density, basis set plane wave kinetic energy cut-off, exchange-correlation functionals, pseudopotentials, DFT+U parameters, and convergence criteria used in AFLOW calculations.

Full Text

Duke Authors

Cited Authors

  • Calderon, CE; Plata, JJ; Toher, C; Oses, C; Levy, O; Fornari, M; Natan, A; Mehl, MJ; Hart, G; Buongiorno Nardelli, M; Curtarolo, S

Published Date

  • October 1, 2015

Published In

Volume / Issue

  • 108 /

Start / End Page

  • 233 - 238

International Standard Serial Number (ISSN)

  • 0927-0256

Digital Object Identifier (DOI)

  • 10.1016/j.commatsci.2015.07.019

Citation Source

  • Scopus