<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Shamimul Ahsan, <div class=""><br class=""></div><div class="">the systems needs to be equilibrated in the canonical NVT ensemble first, </div><div class="">ideally with massive thermosetting. If fo instance your initial geometry originates </div><div class="">from a geometry optimization, the kinetic energy is in the beginning converted </div><div class="">into potential energy to yield an equilibrium structure at 298 K, instead of 0 K. </div><div class="">The same may be true if you have equilibrated the system using another level </div><div class="">of theory … </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 01.10.2022 um 21:03 schrieb shamimul Ahsan <<a href="mailto:shamimul1234@gmail.com" class="">shamimul1234@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div class="">Dear cp2k users,</div><div class=""><br class=""></div><div class="">I am do ab initio MD in NVE ensembles for water faujasite (zeolite NaY) system. I fixed the temp at 298K. But during the simulation temperature drops and fluctuates around 150K. Ideally, it should fluctuate around 298 in NVE ensembles. I have attached my input file. Can anybody go through it and suggest something? Any suggestion will be highly appreciated. <br class=""></div><div class=""><br class=""></div><div class="">With regards</div><div class="">Shamimul Ahsan<br class=""></div><div class=""><br class="webkit-block-placeholder"></div>
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