<span name="Andreas Funk" class="gD">Dear Andreas Funk<br><br>Thank you very much for suggestion.<br>I am testing.<br><br>With supercell to set in this code, how many atoms are generally satisfied to stabilize the temperature and volume?<br>
<br>WANG Riping<br>2012.10.23<br></span><br><div class="gmail_quote">On 23 October 2012 04:56, Andreas Funk <span dir="ltr"><<a href="mailto:fu...@chemie.uni-siegen.de" target="_blank">fu...@chemie.uni-siegen.de</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello,<br><br>I have two ideas what may happen here. The first idea is that your input structure is not in equilibrium. For equilibration, I would recommend stronger thermostatting:<br>
<br> &THERMOSTAT<br> TYPE CSVR<br> &CSVR<br>
TIMECON 0.1<br> &END<br><br>After equilibration you can set your thermostat to a larger time constant again.<br><br>The other possibility is that maybe the simulation cell is too small.<br><br>I hope this helps.<span class="HOEnZb"><font color="#888888"><br>
<br>Andreas Funk<br>
<p></p>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msg/cp2k/-/4PZHUYxF-sgJ" target="_blank">https://groups.google.com/d/msg/cp2k/-/4PZHUYxF-sgJ</a>.<br>
To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br>
To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br>
For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>.<br>
</font></span></blockquote></div><br><br clear="all"><br>-- <br><div>******************************************************************************<br>WANG Riping<br>Ph.D student, </div>
<div>Institute for Study of the Earth's Interior,Okayama University,<br>827 Yamada, Misasa, Tottori-ken 682-0193, Japan<br>Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst)</div>
<div>E-mail: <a href="mailto:wang.ri...@gmail.com" target="_blank">wang.ri...@gmail.com</a><br>******************************************************************************<br><br><br></div><br>