Uncertainty of\nDFT Calculated Mechanical and Structural\nProperties of Solids due to Incompatibility of Pseudopotentials and\nExchange–Correlation Functionals

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