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.
@article{arxiv.1506.00303,
title = {The AFLOW Standard for High-Throughput Materials Science Calculations},
author = {Camilo E. Calderon and Jose J. Plata and Cormac Toher and Corey Oses and Ohad Levy and Marco Fornari and Amir Natan and Michael J. Mehl and Gus Hart and Marco Buongiorno Nardelli and Stefano Curtarolo},
journal= {arXiv preprint arXiv:1506.00303},
year = {2015}
}