<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Wabeck, <div class=""><br class=""></div><div class="">MULTIPLICITY 21, really? </div><div class=""><br class=""></div><div class="">Greetings, </div><div class="">Thomas<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 21.07.2020 um 16:36 schrieb wabeck wabeck <<a href="mailto:kamak...@gmail.com" class="">kamak...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Hello, everyone<br class=""><div class=""><br class=""></div><div class=""><div class="">I'm trying to optimize the structure of host lattice and guest ions.</div><div class="">When I compute it, they always make bonds.</div><div class="">Well, I don't want the lattice to make bonds with guests.</div><div class="">because the guests should be just captured in the lattice.</div><div class="">Also, each length of lattice(x, y, z axis) is largely different because of those bonding.</div><div class=""><br class=""></div><div class="">I've already tried to fix atoms, but as you know, it is not a fundamental solution</div><div class="">because their coordination should be changed by optimization.</div><div class=""><br class=""></div><div class="">I attached my input file, and coordination which I got after optimization.</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Are there any options not to make bonds between host lattice and guests which I can try?</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Thanks for your attention.</div></div><div class=""><br class=""></div><div class=""><br class=""></div></div><div class=""><br class="webkit-block-placeholder"></div>
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