[Pw_forum] Supercell size in phonon calculations

[Charlie Ruffman]

Hi all,


I have recently become interested in how the size of the unit cell in phonon calculations effects the results produced by the calculation (Raman spectra in particular). It seems that increasing the number of atoms explicitly simulated should also increase the number of normal modes calcuated?


Does anyone know if using the primitive cell will produce more or less accurate results than a larger supercell?


Thanks


--
Charlie Ruffman | BSc
BSc(Hons) Student

Chemistry Department
University of Otago
Tel 64 3 479 7930
PO Box 56, Dunedin 9054
New Zealand

Website http://neon.otago.ac.nz/research/alg/
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