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I would like to investigate the stability of $\ce{VI_3}$ monolayer, but I am confused about whether I start directly by performing Phonon spectrum calculation, or I should first investigate the magnetic stability (I mean is it FM or AFM?). Then, I perform phonons calculations.

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    $\begingroup$ I will go with magnetic first as phonon changes with magnetic configuration. $\endgroup$ Dec 4, 2021 at 18:13
  • $\begingroup$ Thanks, @pranavkumar I have found that this is the right answer. $\endgroup$
    – Chi Kou
    Dec 5, 2021 at 17:42

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I have found that the stable magnetic phase should be investigated first before considering dynamic stability (Phonons). Because phonons are dependant on the magnetic phase of the system especially if it is magnetic. Also, spin-polarized tags should be included in calculation inputs, like in VASP: ISPIN=2 and MAGMOM tags should be included.

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