Dear Juliana,
In principle at Gamma the acoustic sum rules should only affect the 3 acoustic
modes, setting them to 0, and leave the other modes close to their values ( ~<
1/0.1 cm-1).
If you are experiencing huge change in the wavenumber, it may probably be a
sign of under converged
Hello.
I have a question regarding the 'asr' feature in dynmat.x. I am computing Raman
spectra of MoS2 bulk and I noticed that asr='simple' and asr='crystal' give
different frequencies but similar amplitude for Raman. And asr='crystal' seems
to be in better agreement with experiments. How to
