Hi,
----- Original Message ---- From: mayank gupta <[email protected]> > I am interested in phonon calculation. I want to know for phonon > calculation what is the order of total energy convergence and k mesh > size should be taken in scf calculation? Should I take larger value > than the band calculation parameters. First, you can use the convergence criteria used in example06 (10^{-8} for scf and 10^{-12} for ph), then decide you are satisfied or not. As concerns k-points, just keep in mind phonon calculations are time consumable, so, more k-points, more time is required. So, the best choice is "trial and fail". That means you are responsible for your own choice and results. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
