The demand for pseudopotentials constructed for a given exchange-correlation (XC) functional far exceeds the supply, necessitating the use of those commonly available. The number of XC functionals currently available is in the hundreds, if not thousands, and the majority of pseudopotentials have been generated for LDA and PBE. The objective of this study is to identify the error in the determination of the mechanical and structural properties (lattice constant, cohesive energy, surface energy, elastic constants, and bulk modulus) of crystals calculated by DFT with such inconsistency. Additionally, this study aims to estimate the performance of popular XC functionals (LDA, PBE, PBEsol, and SCAN) for these calculations in a consistent manner.

中文翻译：

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DFT 的不确定性 由于赝势和交换相关函数的不相容性而计算的固体的机械和结构特性


为给定交换相关 （XC） 函数构建的赝势的需求远远超过供应，因此需要使用常用的赝势。目前可用的 XC 泛函数量为数百甚至数千个，并且大多数赝势都是为 LDA 和 PBE 产生的。本研究的目的是确定通过 DFT 计算的晶体的机械和结构性质 （晶格常数、内聚能、表面能、弹性常数和体积模量） 的确定误差。此外，本研究旨在以一致的方式估计流行的 XC 泛函（LDA、PBE、PBEsol 和 SCAN）在这些计算中的性能。