Fig. 7: Flowchart illustrating the iterative process for determining lattice parameters at temperature T and external pressure Pext.
From: Anisotropic temperature-dependent lattice parameters and elastic constants from first principles
The process begins with an initial guess for the lattice configuration [R], followed by the computation of thermal and BO stresses. A target stress is defined based on thermal stress and Pext, and the lattice and atomic positions are relaxed iteratively until the target stress matches the BO stress and the BO forces are zeroed, ensuring convergence to the optimal lattice configuration.
