[Pw_forum] Total energy convergence
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Wed Dec 8 14:37:54 CET 2010
Hi,
----- Original Message ----
From: mayank gupta <mayankaditya at gmail.com>
> 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
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