<html><body><html><body>Thanks! So we can also not neutralize the system, and simulate a charged system.<br>
Best regards,<br>
Junbo<br>
<br>
<br>
-- 发自189邮箱 App<br>
点击下载,安全、高效管理邮箱<br>
<a href="http://t.mail.189.cn/rcyyzhw">http://t.mail.189.cn/rcyyzhw</a>

<br><br><div class="gmail_quote">hut...@chem.uzh.ch写到:<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<pre style="white-space: pre-wrap; word-wrap:break-word; font-family: sans-serif; margin-top: 0px">Hi<br /><br />CP2K assigns automatically a background charge (uniform) for all<br />charged systems that are defined within periodic boundary conditions.<br /><br />regards<br /><br />Juerg Hutter<br /><hr /><br />Juerg Hutter                         Phone : ++41 44 635 4491<br />Institut für Chemie C                FAX   : ++41 44 635 6838<br />Universität Zürich                   E-mail: hut...@chem.uzh.ch<br />Winterthurerstrasse 190<br />CH-8057 Zürich, Switzerland<br /><hr /><br /><br />-----cp...@googlegroups.com wrote: -----<br />To: cp2k <...@googlegroups.com><br />From: luju...@gmail.com<br />Sent by: cp...@googlegroups.com<br />Date: 11/04/2017 05:00PM<br />Subject: Re: [CP2K:9624] Regarding BOMD run of charged system<br /><br />Dear Rakesh,<br />Do you know how to solve this problem? Should we need to neutralize the system?<br />Best regards,<br />Junbo<br /><br
/><br />在 2017年8月26日星期六 UTC+8下午5:24:25,Rakesh Pant写道:<br />Dear Thomas,<br /><br />Can you give any example of how it is done? Suppose I want to simulate hydronium ion in bulk water, then how should I implement uniform background charge.<br /><br />Thanks<br />Rakesh<br /><br /><br /><br /><br />Sent with  Mailtrack                              <br /><br />On Tue, Aug 22, 2017 at 7:13 PM, Thomas Kühne <t...@gmail.com> wrote:<br />Dear Rakesh, <br /><br />no, it’s your responsibility. Please have a look at the keyword <br />CHARGE within the FORCE_EVAL/DFT section to set the <br />correct compensating uniform background charge. <br /><br />Best, <br />Thomas<br /><br />Am 22.08.2017 um 10:58 schrieb Rakesh Pant <ra...@students.iiserpune.ac.in>:<br />Dear all,<br /><br />Is there any way to take care of charged systems, or we can simply perform BOMD run of charged systems as it is done for neutral system. Do we need to have a background
charge or it is taken care by the cp2k code.<br /><br /><br />Thanks<br />Rakesh<br /><br />-- <br />Rakesh Pant/राकेश पंत<br />Research Fellow/अनुसंधान फेलो<br />Indian Institute of Science Education and Research (IISER)<br />भारतीय विज्ञान शिक्षा एवं अनुसंधान संस्थान<br />Pune-411008, India/ पुणे - ४११००८, भारत <br />Web:<a href="http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm">http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm</a><br /><br /><br /><br />-- <br />You received this message because you are subscribed to the Google Groups "cp2k" group.<br />To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+...@googlegroups.com.<br />To post to this group, send email to cp...@googlegroups.com.<br />Visit this group at <a
href="https://groups.google.com/group/cp2k">https://groups.google.com/group/cp2k</a>.<br />For more options, visit <a href="https://groups.google.com/d/optout">https://groups.google.com/d/optout</a>.<br /><br /><br />-- <br />You received this message because you are subscribed to the Google Groups "cp2k" group.<br />To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+...@googlegroups.com.<br />To post to this group, send email to cp...@googlegroups.com.<br />Visit this group at <a href="https://groups.google.com/group/cp2k">https://groups.google.com/group/cp2k</a>.<br />For more options, visit <a href="https://groups.google.com/d/optout">https://groups.google.com/d/optout</a>.<br /><br /><br /><br />-- <br />Rakesh Pant/राकेश पंत<br />Research Fellow/अनुसंधान फेलो<br />Indian Institute of Science Education and Research (IISER)<br />भारतीय विज्ञान शिक्षा एवं
अनुसंधान संस्थान<br />Pune-411008, India/ पुणे - ४११००८, भारत <br />Web:<a href="http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm">http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm</a><br /><br /><br />-- <br />You received this message because you are subscribed to the Google Groups "cp2k" group.<br />To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.<br />To post to this group, send email to cp...@googlegroups.com.<br />Visit this group at <a href="https://groups.google.com/group/cp2k">https://groups.google.com/group/cp2k</a>.<br />For more options, visit <a href="https://groups.google.com/d/optout">https://groups.google.com/d/optout</a>.<br /><br /><br />-- <br />You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br />To unsubscribe from this topic, visit <a
href="https://groups.google.com/d/topic/cp2k/dQVRcL4c3uw/unsubscribe">https://groups.google.com/d/topic/cp2k/dQVRcL4c3uw/unsubscribe</a>.<br />To unsubscribe from this group and all its topics, send an email to cp2k+uns...@googlegroups.com.<br />To post to this group, send email to cp...@googlegroups.com.<br />Visit this group at <a href="https://groups.google.com/group/cp2k">https://groups.google.com/group/cp2k</a>.<br />For more options, visit <a href="https://groups.google.com/d/optout">https://groups.google.com/d/optout</a>.<br /></pre></blockquote></div></body></html></body></html>