[QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?

[Lorenzo Paulatto]

On 15/11/2023 08:45, ludwigboltzmann.sc10 at 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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