ElasTool: An automated toolkit for elastic constants calculation

We present the ElasTool package, an automated toolkit for calculating second-order elastic constants (SOECs) of any two- (2D) and three-dimensional (3D) crystal systems. uses three kinds strain-matrix sets, i.e., high-efficiency sets (OHESS), universal linear-independent coupling strains (ULICS), all-single-element (ASESS), to calculate SOECs automatically. can efficiently compute both zero- high-temperature constants. describe in detail theoretical background computational method constants, package structure, installation, run, input/output files, controlling parameters, two representative examples how use package. is useful either exploration materials' properties or high-throughput new materials screening design. freely available on GitHub: https://github.com/elastool Program Title: CPC Library link program files: https://doi.org/10.17632/ktvmxrdhpz.1 Code Ocean capsule: https://codeocean.com/capsule/1893813 Licensing provisions: GNU General Public License, version 3 Programming language: Python External routines: NumPy [1], Spglib [2], ASE [3], Pandas [4] Nature problem: The stress-strain calculation depends accurate stresses calculated with first-principles methods, such as density functional theory (DFT). Compared energy-strain method, approach needs a smaller number strain solve equation needed deduce constants; it also more straightforward implement. However, take lot time within DFT. Thus, efficient are urgently improve efficiency An solution coupled DFT necessary Solution method: decrease optimize sets. our previously proposed (OHESS) processes tensor using adopt (ASESS) (ULICS) approaches. It deal systems belonging 2D 3D. Having obtained moduli, gives other essential mechanical Young's modulus, bulk anisotropy, Debye temperature, sound velocities. Additional comments including restrictions unusual features: Currently, this interfaces Vienna Ab initio Simulation Package (VASP) code stress tensors calculator. [5-7] Extension electronic structures straightforward. https://numpy.org/ https://atztogo.github.io/spglib/ https://wiki.fysik.dtu.dk/ase/ https://pandas.pydata.org/ https://www.vasp.at/ G. Kresse, J. Furthmüller, Efficient iterative schemes ab total-energy calculations plane-wave basis set, Phys. Rev. B 54 (1996) 11169. D. Joubert, From ultrasoft pseudopotentials projector augmented-wave 59 (1999) 1758.