Method and Theory

This method uses the LAMMPS minimization plus box_relax commands to simultaneously relax both the atomic positions and the system’s box dimensions towards a local minimum. The LAMMPS documentation of the box_relax command notes that the complete minimization algorithm is not well defined which may prevent a complete relaxation during a single run. To overcome this limitation, the calculation script continuously restarts the minimization until the box dimensions from one run to the next remain within a specified tolerance.