Hi all,<div><br></div><div>please see this link.</div><div><a href="http://www.democritos.it/pipermail/pw_forum/2011-December/022879.html">http://www.democritos.it/pipermail/pw_forum/2011-December/022879.html</a></div><div>
<br></div><div>hope, it helps.</div><div><br></div><div>==========================================<br>Sonu Kumar<br>Phd Student,Physics Department<br>Indian Institute of Technology ,Delhi-110016, India<br>web:-<a href="http://www.iitd.ac.in/" target="_blank">http://www.iitd.ac.in/</a><br>
==========================================<br><br><br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="HOEnZb"><div class="h5">
On 06/22/2012 12:59 AM, Vic Bermudez wrote:<br>
> Here is my question. When I further reduce the threshold to 10^-8 I get<br>
> essentially the same energy (-19483.4930127352 Ry) as for 10^-7, but I still<br>
> get messages about the correction being too large. Upon convergence (at a<br>
> 10^-8 SCF threshold) the message gives: Total force = 0.001688 Total<br>
> SCF correction = 0.000449<br>
> If I'm getting nearly-identical final energies for SCF thresholds of 10^-7<br>
> and 10^-8, is there really still a problem at 10^-8 ?<br>
> Thank you in advance for your help and advice.<br>
><br>
> Best Wishes,<br>
> Vic Bermudez<br>
><br>
> Victor M. Bermudez<br>
> Code 6876<br>
> U.S. Naval Research Laboratory<br>
> 4555 Overlook Ave., S.W.<br>
> Washington, DC 20375-5347<br>
><br>
> Phone: 202-767-6728<br>
> FAX: 202-767-1165<br>
> E-mail: <a href="mailto:victor.bermudez@nrl.navy.mil">victor.bermudez@nrl.navy.mil</a><br></div></div></blockquote></div></div>