[Pw_forum] phonon calculations for a system of 60 atoms

[Elie Moujaes]

Hello all,
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?

Thanks
Elie Mouaesuniversity of NottinghamNottinghamNG7 2RD 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110810/f7435f5f/attachment.html>