<div dir="ltr"><div>Dear Rakesh,</div><div> Do you know how to solve this problem? Should we need to neutralize the system?</div><div> Best regards,</div><div> Junbo</div><div><br><br>在 2017年8月26日星期六 UTC+8下午5:24:25，Rakesh Pant写道：</div><blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><img width="0" height="0" style="display:flex" alt="" src="https://lh4.googleusercontent.com/proxy/vxmpcHq0GDpR4ciwiTawlER5cyhu2TNQ83BKpw6DtR1P14Oln1m_ZYqG8gaPGWTFZbKAJ7Upth-wdrEXrC3Ifn2EyNQ7T5hfEJEwv1iflcQgZftJDpZrq_lht0IDlSuvLjtD1GsjhIK8=w5000-h5000"><div style="font-family:times new roman,serif;font-size:large">Dear Thomas,<br><br></div><div 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 style="font-family:times new roman,serif;font-size:large">Thanks<br></div><div style="font-family:times new roman,serif;font-size:large">Rakesh<br></div><br><br><br><div style="display:inline">
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</div></div></div><div><br><div class="gmail_quote">On Tue, Aug 22, 2017 at 7:13 PM, Thomas Kühne <span dir="ltr"><<a onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;" href="javascript:" target="_blank" rel="nofollow" gdf-obfuscated-mailto="hGLH0dIrBgAJ">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><div>Am 22.08.2017 um 10:58 schrieb Rakesh Pant <<a onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;" href="javascript:" target="_blank" rel="nofollow" gdf-obfuscated-mailto="hGLH0dIrBgAJ">rakes...@students.<wbr>iiserpune.ac.in</a>>:</div><br></div></div><div><div><div><div dir="ltr"><div style="font-family:times new roman,serif;font-size:large">Dear all,<br><br></div><div 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 style="font-family:times new roman,serif;font-size:large">Thanks<br></div><div style="font-family:times new roman,serif;font-size:large">Rakesh<br clear="all"></div><br>-- <br><div><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 onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.iiserpune.ac.in%2F~arun%2Fwebarun_files%2Frp.htm\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHaSmntUy6mibp09ixHSv_a5XiEww';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.iiserpune.ac.in%2F~arun%2Fwebarun_files%2Frp.htm\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHaSmntUy6mibp09ixHSv_a5XiEww';return true;" href="http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm" target="_blank" rel="nofollow">http://www.iiserpune.ac.<wbr>in/~arun/webarun_files/rp.htm</a></div><div><br></div></div></div></div></div></div></div>
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</font></span></blockquote></div><br><br clear="all"><br>-- <br><div><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 onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.iiserpune.ac.in%2F~arun%2Fwebarun_files%2Frp.htm\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHaSmntUy6mibp09ixHSv_a5XiEww';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.iiserpune.ac.in%2F~arun%2Fwebarun_files%2Frp.htm\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHaSmntUy6mibp09ixHSv_a5XiEww';return true;" href="http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm" target="_blank" rel="nofollow">http://www.iiserpune.ac.<wbr>in/~arun/webarun_files/rp.htm</a></div><div><br></div></div></div></div></div></div></div>
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