Hi, conv = convergence thr = threshold forc = on the force etot = on the total energy
So, the keywords say everything. They are the convergence threshold or convergence condition. They are arbitrarily defined as users' needs. The default values are the conventional values, I guess. Best, On Mon, Aug 31, 2009 at 5:49 AM, Shaptrishi Sharma <sh.shapt at gmail.com>wrote: > Hi There, > I am a new user in quantum espresso , thus I would like to ask one question > how do the default values in the quantum espresso manuals have been choosed? > I mean to say that in quantum espresso manuals we find > forc_conv_thr =1.0D-3 > conv_thr =1.0D-6 > etot_conv_thr=1.0D-4 > > How did the values calculated? > > Thanks > Shaptarishi > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090831/7351c1d4/attachment.htm
