In the context of first-principles calculations, such as DFT, lattice vibrations are often determined through phonon calculations, providing valuable insights into the stability and dynamics of crystal structures.

Considering this, I am curious about the potential utilization of the calculated phonon vibrations or frequencies as a criterion for adjusting the geometrical relaxation during atomic or ionic relaxation. Are there any established methods or approaches that incorporate the phonon calculations to guide the optimization process as a feed-back loop? Can the phonon frequencies serve as a reliable indicator for adjusting the relaxation parameters or convergence criteria to achieve more stable atomic configurations?

I would appreciate insights and suggestions on how to incorporate the information obtained from phonon calculations as a feedback mechanism in the geometrical relaxation process to enhance the accuracy and stability of calculated structures.



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