<div dir="ltr">Dear Prof. Hutter,<div><br></div><div>Thank you very much!</div><div><br></div><div>Best,</div><div>Tong</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr"><<a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a>> 于2020年6月15日周一 下午4:38写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br>
<br>
charged periodic systems always have a compensating uniform<br>
background charge in CP2K. This is by default, nothing to be<br>
specified in the input.<br>
<br>
regards<br>
<br>
Juerg Hutter<br>
--------------------------------------------------------------<br>
Juerg Hutter                         Phone : ++41 44 635 4491<br>
Institut für Chemie C                FAX   : ++41 44 635 6838<br>
Universität Zürich                   E-mail: <a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a><br>
Winterthurerstrasse 190<br>
CH-8057 Zürich, Switzerland<br>
---------------------------------------------------------------<br>
<br>
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To: "cp2k" <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>><br>
From: "Tong Zhu" <br>
Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br>
Date: 06/15/2020 03:59AM<br>
Subject: [CP2K:13522] Automatically neutralize a charged system in the SP calculation<br>
<br>
Dear all，<br>
<br>
We want to perform single-point calculation for a charged periodic system. However, the system is too small that we don't want to add explicit neutralized charges.  Can CP2K apply a homogeneous neutralizing background charge with opposite sign in the cell automatically?<br>
<br>
Thank you very much for your help!<br>
<br>
Best,<br>
Tong  <br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div>Tong Zhu</div><div>------------------------------------------------------------------</div><div>State Key Laboratory of Precision Spectroscopy</div><div>& Department of Physics, </div><div>East China Normal University, Shanghai 200062, China</div><div>------------------------------------------------------------------</div><div>------------------------------------------------------------------</div><div>朱通</div><div>华东师范大学物理系 精密光谱国家重点实验室</div><div>上海市普陀区中山北路3663号华东师范大学</div><div>邮编：200062 </div><div>------------------------------------------------------------------</div></div>