The AFLOW standard for high-throughput materials science calculations

Camilo E. Calderon, Jose J. Plata, Cormac Toher, Corey Oses, Ohad Levy, Marco Fornari, Amir Natan, Michael J. Mehl, Gus Hart, Marco Buongiorno Nardelli, Stefano Curtarolo*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

229 Scopus citations

Abstract

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.

Original languageEnglish
Article number6620
Pages (from-to)233-238
Number of pages6
JournalComputational Materials Science
Volume108
DOIs
StatePublished - 1 Oct 2015

Funding

FundersFunder number
DOD-ONRN00014-13-1-0635, N00014-11-1-0136, N00014-09-1-0921
National Science FoundationDGF1106401
U.S. Department of EnergyDE-AC02-05CH11231

    Keywords

    • AFLOWLIB
    • High-throughput
    • Materials genomics
    • VASP

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