<div dir="ltr"><img class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/ad118b2490373aa33d36d116c8597fc91a8792e7.png?u=1941813" height="0" width="0"><div class="gmail_default" style="font-family:times new roman,serif;font-size:large">Dear Thomas,<br><br></div><div class="gmail_default" style="font-family:times new roman,serif;font-size:large">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></div><div class="gmail_default" style="font-family:times new roman,serif;font-size:large">Thanks<br></div><div class="gmail_default" style="font-family:times new roman,serif;font-size:large">Rakesh<br></div><br><br><br><div style="display:inline"> <div class="mt-signature" style="padding-right:5px;color:initial"> <a href="https://mailtrack.io/" class="mt-signature-logo" style="text-decoration:none"> <img src="https://s3-eu-west-1.amazonaws.com/mailtrack-crx/icon-signature.png" height="14"> </a> <span style="color:#999">Sent with </span> <a href="https://mailtrack.io/install?source=signature&lang=en&referral=r...@students.iiserpune.ac.in&idSignature=22" class="mt-install">Mailtrack</a> </div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Aug 22, 2017 at 7:13 PM, Thomas Kühne <span dir="ltr"><<a href="mailto:tku...@gmail.com" target="_blank">tku...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Dear Rakesh, <div><br></div><div>no, it’s your responsibility. Please have a look at the keyword </div><div>CHARGE within the FORCE_EVAL/DFT section to set the </div><div>correct compensating uniform background charge. </div><div><br></div><div>Best, </div><div>Thomas</div><div><br></div><div><div><blockquote type="cite"><div><div class="h5"><div>Am 22.08.2017 um 10:58 schrieb Rakesh Pant <<a href="mailto:rakes...@students.iiserpune.ac.in" target="_blank">rakesh.pant@students.<wbr>iiserpune.ac.in</a>>:</div><br class="m_826331299476763033Apple-interchange-newline"></div></div><div><div><div class="h5"><div dir="ltr"><div class="gmail_default" style="font-family:times new roman,serif;font-size:large">Dear all,<br><br></div><div class="gmail_default" style="font-family:times new roman,serif;font-size:large">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></div><div class="gmail_default" style="font-family:times new roman,serif;font-size:large">Thanks<br></div><div class="gmail_default" style="font-family:times new roman,serif;font-size:large">Rakesh<br clear="all"></div><br>-- <br><div class="m_826331299476763033gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">Rakesh Pant/राकेश पंत<div>Research Fellow/अनुसंधान फेलो</div><div>Indian Institute of Science Education and Research (IISER)<br>भारतीय विज्ञान शिक्षा एवं अनुसंधान संस्थान<br>Pune-411008, India/ पुणे - ४११००८, भारत <br></div><div>Web:<a href="http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm" target="_blank">http://www.iiserpune.ac.<wbr>in/~arun/webarun_files/rp.htm</a></div><div><br></div></div></div></div></div></div></div> </div><div><br class="m_826331299476763033webkit-block-placeholder"></div></div></div><span class="HOEnZb"><font color="#888888"> -- <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 <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/<wbr>optout</a>.<br> </font></span></div></blockquote></div><span class="HOEnZb"><font color="#888888"><br></font></span></div></div><span class="HOEnZb"><font color="#888888"> <p></p> -- <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 <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/<wbr>optout</a>.<br> </font></span></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">Rakesh Pant/राकेश पंत<div>Research Fellow/अनुसंधान फेलो</div><div>Indian Institute of Science Education and Research (IISER)<br>भारतीय विज्ञान शिक्षा एवं अनुसंधान संस्थान<br>Pune-411008, India/ पुणे - ४११००८, भारत <br></div><div>Web:<a href="http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm" target="_blank">http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm</a></div><div><br></div></div></div></div></div></div></div> </div>