At some temperature a crystal lattice of a solid can be rearranged or to say it more precise - got new positions of its cores. This phenomenon is well-known to be called a second-order phase transition (SOPT). More precise specification of crystal lattice rearranging for different solids can be learned and studied from books and experiments, for example, with X-ray diffractometer or other tools (if any).
Can a SOPT temperature and new positions of cores of a crystal lattice of a solid be obtained with Hartee-Fock (or DFT) calculation? Maybe it is possible to do based on data obtained from a solution of the Hartree-Fock (Kohn-Sham) equation. Can the Broyden algorithm be applied to implement this calculation?