<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Simin, <div class=""><br class=""></div><div class="">due to the fact that the fluctuations are proportional to the square root of the number of </div><div class="">particles your pressure as a function of time seems to me very reasonable. I hence, </div><div class="">would only suggest to substantially reduce the timecon to a much lower value, e.g. </div><div class="">50 - 100fs. Also, please keep in mind that the region in the thermostat section is by </div><div class="">default global, which to the best of my knowledge, only couples to 3 degrees of freedom </div><div class="">of the whole system! So better use massive to equilibrate your system. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas</div><div class=""><br class=""></div><div class=""><div class=""><div><blockquote type="cite" class=""><div class="">Am 06.07.2018 um 16:51 schrieb simin pahlavi <<a href="mailto:simin....@gmail.com" class="">simin....@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Dear Cp2k usrs,<div class="">I am new in CP2K and I am trying to simulate 190 water molecule in T=800 k and P=4500 bar by the means of AIMD.</div><div class="">I have a question about the barostat in CP2k. According the previous articles I have used CSVR barostat with timecon 2000 fs.</div><div class="">As I have attached the plot of instantaneous pressure, the fluctuation in pressure are about -4500 to 4500.</div><div class="">I have tried to change the timecon to the smaller value after 4000 fs relaxation to 1000 but the fluctuation did not change that much.</div><div class="">I appreciate it if you recommend me a convenient barostat and thermostat for the system in hand.</div><div class="">Thanks in advance </div><div class="">simin</div></div><div class=""><br class="webkit-block-placeholder"></div>
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<span id="cid:5a2fe9d6-34ba-41ab-b941-c8aebcfa0fcd"><pressure.png></span><span id="cid:1e3cd598-7c4b-4b07-9aa7-260c6eb83715"><water.inp></span></div></blockquote></div></div></div><br class=""><div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-east-asian: normal; font-variant-position: normal; line-height: normal; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><span style="text-align: -webkit-auto;" class="">==============================</span></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div apple-content-edited="true" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="orphans: 2; widows: 2;" class="">Prof. Dr. Thomas D. Kühne</div><div style="orphans: 2; widows: 2;" class="">Dynamics of Condensed Matter</div><div style="orphans: 2; widows: 2;" class="">Chair of Theoretical Chemistry</div><div style="orphans: 2; widows: 2;" class="">University of Paderborn</div><div style="orphans: 2; widows: 2;" class="">Warburger Str. 100</div><div style="orphans: 2; widows: 2;" class="">D-33098 Paderborn</div><div style="orphans: 2; widows: 2;" class="">Germany</div><div style="orphans: 2; widows: 2;" class=""><a href="mailto:tdku...@mail.upb.de" class="">tdku...@mail.upb.de</a></div><div style="orphans: 2; widows: 2;" class="">+49/(0)5251/60-5726</div></div></div></div></div></div></div></div></span></div></span></div></span></div></div></div>
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