yes bhaba atomic reserch center ok i have to check the parameter<br><br><div class="gmail_quote">On Sun, Oct 23, 2011 at 12:12 PM, bhabya sahoo <span dir="ltr"><<a href="mailto:bdslipun@gmail.com">bdslipun@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">shall i reduce to force con-thershold to 10^-2<div><div></div><div class="h5"><br><br><div class="gmail_quote">On Sat, Oct 22, 2011 at 2:36 AM, Emine Kucukbenli <span dir="ltr"><<a href="mailto:kucukben@sissa.it" target="_blank">kucukben@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hello Bhabya Darsan,<br>
<div><br>
> but at the end the warning comes to reduce conv-threshold<br>
> shall there may be some modification to the file<br>
<br>
</div>Yes this is exactly the modification you need:<br>
Reduce the convergence threshold conv_thr.<br>
The force threshold you are using is the default 1d-3<br>
You should not expect precise forces when the energy is calculated<br>
almost within<br>
the same precision.<br>
<br>
Also, this issue was previously discussed in the mailing list:<br>
<a href="http://www.democritos.it/pipermail/pw_forum/2009-March/012104.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/2009-March/012104.html</a><br>
<br>
cheers<br>
emine kucukbenli, phd student, sissa, italy<br>
<div><div></div><div>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
</div></div></blockquote></div><br>
</div></div></blockquote></div><br>