<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>

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</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>
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