For example, if I am investigating of the elastic properties of a crystal by doing a lot of computations of crystals applied with small strain. Also, is it a good idea to read charge and orbitals when doing step-by-step structural relaxation?

  • $\begingroup$ Normally a plot charge - bulk modulus for instance could be interesting for your personal understanding, but trivial for some crystals and inaccurate especially for a plane wave basis set. $\endgroup$
    – M06-2x
    Commented Jun 3, 2023 at 9:25


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