[Pw_forum] phonon calculations for a system of 60 atoms
elie.moujaes at hotmail.co.uk
Wed Aug 10 15:44:17 CEST 2011
i am doing a phonon calculation for a system of 60 carbon atoms. I have two small questions:
(1) what is the safe value that I can set to tr2_ph and get good results? I am doing the calculations for a tr2_ph=1.0D-10 but it is taking a long timee and I have got like 180 modes of irreducible representations.
(2) I am doing phonon calculations at special points (Gamma, M, X) separately. Is there a way to collect these to get the phonon band dispersion later?
Elie Mouaesuniversity of NottinghamNottinghamNG7 2RD
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