标题： AFLOW 高通量材料科学计算标准 显示英文标题

标题： The AFLOW Standard for High-Throughput Materials Science Calculations

摘要： 自动流（AFLOW）标准用于高通量构建材料科学电子结构数据库，本文进行了描述。 固态材料的电子结构计算依赖于大量参数，这些参数必须被研究人员理解，并由原始研究者报告，以确保可重复性并促进协作数据库扩展。 因此，我们描述了AFLOW计算中使用的标准参数值，包括k点网格密度、基组平面波动能截断、交换相关泛函、赝势、DFT+U参数以及收敛标准。 显示英文摘要

摘要： 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.