<div dir="ltr"><div><div>when i start directly at the high temperature, the temperature has a huge  fluctuations.<br><br></div> Beginning with 1000K,  the tepmerature fluctuate hugely in the first 400steps. <br><br></div><div>
what's important! the substance began to decomposite during this time.<br><br></div><div>thanks a lot!<br></div><div><br></div><div>Xianjin<br></div><div><br></div><br></div><div class="gmail_extra"><br><br><div class="gmail_quote">
2013/12/17  <span dir="ltr"><<a href="mailto:hut...@pci.uzh.ch" target="_blank">hut...@pci.uzh.ch</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi<br>
<br>
you can use constraints (e.g. bond constraints) or restraints.<br>
Or you start directly at the high temperature, the code will<br>
sample velocities  from a Boltzmann distribution.<br>
<br>
regards<br>
<br>
Juerg Hutter<br>
<br>
--------------------------------------------------------------<br>
Juerg Hutter                         Phone : ++41 44 635 4491<br>
Physical Chemistry Institute   FAX   : ++41 44 635 6838<br>
University of Zurich               E-mail:  <a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a><br>
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To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br>
From: Jj Ll<br>
Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br>
Date: 12/17/2013 08:34AM<br>
Subject: [CP2K:4832] how to have the temperature rise without decomposion?<br>
<div class="im"><br>
hello.<br>
<br>
I am a    graduate student.<br>
<br>
want to use cp2k do something about termal decomposion at high temperature.<br>
<br>
<br>
<br>
Now  met a problem,<br>
<br>
first, i have to get the temperature rising , but how to maintain the substance without decomposion during the rise?<br>
<br>
<br>
is there any module or parameter can help this?<br>
<br>
<br>
thanks a lot !<br>
<br>
<br>
best regards!<br>
<br>
xianjin<br>
<br>
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