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Density functional theory calculation

Density functional theory (DFT) provides reliable methods for determining several forms of elastic moduli that characterise distinct features of a material's reaction to mechanical stresses.Utilize DFT software such as VASP, Quantum ESPRESSO, or ABINIT. Overall, conduct tests to ensure that results are independent of computational parameters such as the density of the k-point mesh, the plane-wave cutoff energy, and the size of the simulation cell.