Hi,<br>conv = convergence <br>thr = threshold<br>forc = on the force<br>etot = on the total energy<br><br>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.<br>
<br>Best,<br><br><br><div class="gmail_quote">On Mon, Aug 31, 2009 at 5:49 AM, Shaptrishi Sharma <span dir="ltr"><<a href="mailto:sh.shapt@gmail.com">sh.shapt@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hi There,<br>
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 <br>
forc_conv_thr =1.0D-3<br>
conv_thr =1.0D-6<br>
etot_conv_thr=1.0D-4<br>
<br>
How did the values calculated?<br>
<br>
Thanks<br>
Shaptarishi<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>--------------------------------------------------<br>Duy Le<br>PhD Student<br>Department of Physics<br>University of Central Florida.<br>