[Pw_forum] Acoustic sum rule in 2D surfaces

[Charlie Ruffman]

Hi,


Thank you for your very helpful and detailed response Lorenzo. We have now been able to produce nice Raman spectra for our system.


On a related topic, we were interested in how the choice of supercell size might influence the vibrational modes we calculate. For instance, looking at a the smallest repeatable unit of our system naturally yields fewer vibrational modes than simulating a cell of 2 or 3 times the size. We were wondering whether allowing the extra freedom associated with a larger cell might actually map worse onto experimental results?


Thanks again,

Charlie Ruffman

University of Otago

New Zealand
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