On 15/11/2023 08:45, ludwigboltzmann.s...@nycu.edu.tw wrote:
Hope this will give you an idea why such*symmetry reduced* supercell
calculation is being carried out.
The idea is "symmetry reduced".
I.e. DFPT allows you to simulate a monochromatic perturbation of any
periodicity with a unit cell, while frozen phonon can only simulate
perturbation which have the periodicity of the cell you are using. But
to break symmetry, you need a supercell.
kind regards
L
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