ElasT: A toolkit for thermoelastic calculations

A toolkit that simplifies the calculation of solid-state elastic properties at finite temperatures to a one-shot task is developed. We report improvement and automation stress-strain method, which relies on averaged stresses from ab initio or classical calculations. Stresses obtained strained crystal lattices zero can be directly extracted fit strain-stress relationship get constants. Furthermore, finite-temperature constants also by solving system overdetermined linear equations under constant pressure dynamics (NPT, NPH, etc.) within does not require equilibrated lattice as prior condition. It shown converge quickly in dynamics. This approach proves robust significantly reduce computational cost. Program Title: ElasT, VERSION 1.1 CPC Library link program files: https://doi.org/10.17632/cjrwdxvxcn.1 Licensing provisions: GNU General Public License, version 3 Programming language: Fortran Nature problem: Calculations single-crystal temperature conditions. Solution method: Solve volume ensembles.