Dear everyone,
Does one have to relax the structure before doing phonon calculations? If I
calculate the phonon dispersion of a material with the experimental structure
at different pressures, Can I get get the phonon dispersions without negtive
frequencies at different pressures ? I know that one has to optimize the
structure before doing phonon calculation when using the small displacement
method, but I am not sure if one has to optimize the structure before doing
phonon calculations when using linear response theory. I want to calculate
the electron-phonon interaction properties with the experimental structures at
different pressures. If I don't optimize the structures, Can I get the phonon
dispersions without negtive frequencies ?
Thanks in advance!
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