Thank you matthias, I just get the potential from the literature, the literature only use the shell charge, so I don't know how to fix this mistake. But for the charge section, the potential has also columbic potential, so I should define the charge?<div><br></div><div>Best Regards</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年12月9日星期五 UTC+1 17:40:46<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;">
<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">Hi<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">The force field is not properly defined in your input, e.g. a SHELL_CHARGE is set but no CORE_CHARGE. It is difficult to check the other parameters, because you did
not specify the force field parameters for CeO2 which you want to use. The &CHARGE sections for rigid ion potentials should not appear when you specify &SHELL sections for a core-shell model. There is also no need to specify initially in addition to the &COORD
section a &SHELL_COORD and a &CORE_COORD section. The &KIND sections can be dropped, because these are not considered by the Fist module. I am also not sure, if the lattice vectors and the atomic coordinates are matching and thus will represent the fluorite
structure of CeO2 with PBC properly.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Best<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias<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>
<div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt">
<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>Friday, 9 December 2022 at 13:07<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:18166] williams potential<u></u><u></u></span></p>
</div>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Dear CP2K users,<u></u><u></u></span></p>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I have found 5 different potentials from the literatures, but when I use it in the cp2k, it will always have the mistakes, e.g.,geometry wrong. I assume, maybe the potential is not
so accurate or not suitble for cp2k. So how could I deal with this problem? Please find one of my inputs in the attachment.<u></u><u></u></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Thank you for your time!<u></u><u></u></span></p>
</div>
</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">--
<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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/747656f5-ceef-45f3-8762-8bf8b40265den%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/747656f5-ceef-45f3-8762-8bf8b40265den%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1670705947232000&usg=AOvVaw1V3mhXA5P9skPwjrGOnPNY">
https://groups.google.com/d/msgid/cp2k/747656f5-ceef-45f3-8762-8bf8b40265den%40googlegroups.com</a>.<u></u><u></u></span></p>
</div>
</div>
</blockquote></div>
<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+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/46dbe775-65f8-4ed7-aab2-a45cfa7416afn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/46dbe775-65f8-4ed7-aab2-a45cfa7416afn%40googlegroups.com</a>.<br />