phonon dispersion in thermo
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Dear all, what is the purpose of the phonon dispersion calculations according to the tutorial? What is the effect we are seeing, going beyond the gamma point?
https://tutorials.crystalsolutions.eu/tutorial.html?td=thermo&tf=thermo2#phonon
More importantly, how do I set it up properly? What size SCELPHONO should I be after? Is the point to have all of my crystals about the same atoms in the generated SCELPHONO for appropriate comparison? I was perusing the tutorial but I could not quite understand the purpose or the correct setup of SCELPHONO
thank you
Jonas
