ok,thanks! <br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年12月6日星期二 UTC+1 17:13:58<Matthias Krack> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">





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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Just define for the Ce-Ce interaction an input section with zero contribution like in
<a href="https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-7-1/UO2-4x4x4-autofit.inp#L76-L83" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-7-1/UO2-4x4x4-autofit.inp%23L76-L83&source=gmail&ust=1670488794147000&usg=AOvVaw0udq8_Ho4-fvNAG7ke_LSm">
this example</a> for the U-U interaction in UO2.<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
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<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of elephant gogogo! <<a href data-email-masked rel="nofollow">qumingzi...@gmail.com</a>><br>
<b>Date: </b>Tuesday, 6 December 2022 at 11:47<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>{Spam?} [CP2K:18154] potential setting<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hello,<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I try to use the williams potential for MD calculation. Like the following picture, the literature just give the parameter O-O and Ce-O. Therefore, in my calculation, it has the
 mistake: Missing critical ForceField parameters!. And I have also found "Missing Spline_Non_Bond_En(  CE,  CE) ". Which means I should define the ce-ce . What should I do in this situation? Thank you very much!<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Best Regards<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Y<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><img border="0" width="736" height="572" style="width:7.6666in;min-height:5.9583in" src="https://groups.google.com/group/cp2k/attach/b3857a0a2c56b/1901670323382_.pic.jpg?part=0.1&view=1"><u></u><u></u></span></p>
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