The Automatic-Flow ( AFLOW ) standard for the high-throughput construction ofmaterials science electronic structure databases is described. Electronicstructure calculations of solid state materials depend on a large number ofparameters which must be understood by researchers, and must be reported byoriginators to ensure reproducibility and enable collaborative databaseexpansion. We therefore describe standard parameter values for k-point griddensity, basis set plane wave kinetic energy cut-off, exchange-correlationfunctionals, pseudopotentials, DFT+U parameters, and convergence criteria usedin AFLOW calculations.
展开▼
