  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.
