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Q: Do the bottom layers of the slab need to be fixed when we use DFPT or finite displacement methods to compute the phonon spectrum of a surface?

JamesWhen using DFPT or the finite displacement (also known as the frozen phonon) method to compute surface phonon spectra, it is generally necessary to perform high-precision optimization on the slab structure. My question is, when optimizing this slab structure, should the atoms in the bottom layers...

 

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